UWPR CommonMassSpecContaminants

adapted from supplementary Data:
Keller, B.O.; Sui, J.; Young, A.B.; Whittal, R.M. Interferences and contaminants encountered in modern mass spectrometry.
Analytica Chimica Acta (Review/tutorial, Special Issue on Mass Spectrometry), 2008.
List of potential interference- or contaminant ions in modern mass spectrometry, positive mode
Monoisotopic
Formula for M or subunit or Compound ID or
ion mass (singly Ion type Possible origin and other comments ESI
sequence species
charged)
33.033491 [M+H]+ CH3OH Methanol Acetonitrile, solvent X

42.033825 [M+H] + CH3CN ACN Acetonitrile, solvent X
59.060374 [M+NH4] +
CH3CN ACN Acetonitrile, solvent Acetonitril + Ammonia X
63.044056 [A1B+H] +
[C2H4O]nH2O PEG Polyethylene glycol, ubiquitous polyether X
64.015769 [M+Na] + CH3CN ACN Acetonitrile, solvent Acetonitril + Sodium X
65.059706 [M2+H] +
CH3OH Methanol Methanol, solvent X
74.060040 [M+H]+ C3H7NO Dimethyl formamide solvent X
74.060040 [A1B1+H] +
(CH3CN)n(CH3OH)m Acetonitrile/Methanol ESI solvents X
77.059706 [A1B+H] +
[C3H6O]nH2O PPG Polypropylene glycol, ubiquitous polyether X
79.021212 [M+H] + C2H6OS DMSO Dimethylsulfoxide, solvent X
83.060374 [M2+H] +
CH3CN Acetonitrile ESI solvents X
85.026000 [A1B+Na] +
85.058868 [M+H] + C2D6OS d6-DMSO d6-Dimethylsulfoxide, solvent X
88.039305 [A1B1+H] +
(CH3CN)n(HCOOH)m Acetonitrile/Formic Acid ESI solvents X
96.041984 [A1B1+Na] +
99.041650 [A1B+Na] +
100.075690 [M+H]+ C5H10NO NMP N-methyl 2-pyrrolidone; solvent, floor stripper X
100.999937 [A1B+K]+ [C2H4O]nH2O PEG Polyethylene glycol, ubiquitous polyether X
101.003156 [M+Na] + C2H6OS DMSO Dimethylsulfoxide, solvent DMSO + Sodium X
101.080836 [A2B2+H] +
[MeOH]n[H2O]m Methanol/Water ESI solvents X
102.054955 [A1B1+H]+ (CH3CN)n(CH3COOH)m Acetonitrile/Acetic Acid ESI solvents X
102.127725 [M+H] + C6H15N TEA Triethylamine, buffer Common LC buffer, very persistent. Tubing, columnX
103.955601 [M+ Cu]
63 + C2H3N ACN Acetonitrile, solvent followed by 106 X
104.992294 [M+Na] + C2H3O2Na Sodium acetate ESI solvents X
105.042318 [M2+Na] +
C2H3N ACN Acetonitrile, solvent Acetonitrile + Sodium X
105.953794 [M+65Cu]+ C2H3N ACN Acetonitrile, solvent X
107.070271 [A2B+H] +
115.015587 [A1B+K] +
115.086589 [A1B1+H]+ (CH3CN)n(C3H7NO)m Acetonitrile/Dimethylformamide
solvent X
120.047761 [M+CH3CN+H]+ C2H6OS DMSO Dimethylsulfoxide, solvent DMSO + Acetonitril X
122.081170 [M+H] + C4H11NO3 TRIS TRIS, buffer Tris (HOCH2)3CNH2 X
123.062780 [A2B2+Na]+ [MeOH]n[H2O]m Methanol/Water ESI solvents X
123.091674 [M+H] + C7H10N2 DMAP Dimethylaminopyridine, solvent X
124.036899 [A1B1+Na] +
(CH3CN)n(CH3COOH)m Acetonitrile/Acetic Acid ESI solvents X
129.052215 [A2B+Na] +
130.159025 [M+H] + C8H19N DIPEA Diisopropylethylamine, solvent X
132.904901 M +
Cs Cs-133 Cesium, from Cesium Iodide used as calibrant X
133.107051 [A3B2+H]+ [MeOH]n[H2O]m Methanol/Water ESI solvents X
135.101571 [A2B+H] +
137.074310 [M+CH3CN+NH4] +
C2H6OS DMSO Dimethylsulfoxide, solvent X
142.029705 [M+CH3CN+Na] +
C2H6OS DMSO Dimethylsulfoxide, solvent DMSO + Acetonitril X
144.174675 [M+H]+ C9H21N TPA Tripropylamine, solvent X
144.982150 [M2+63Cu]+ CH3CN ACN Acetonitrile, solvent, together with m/z 147 X
145.026152 [A2B+K] +
146.068867 [M3+Na] +
CH3CN ACN Acetonitrile, solvent Acetonitrile + Sodium X
146.980343 [M2+ Cu]
65 +
CH3CN ACN Acetonitrile, solvent, together with m/z 145 X
147.112804 [A2B2+H] +
149.023321 [f+H]+ C8H4O3 Pthalic Anhydride fragment ion originating from phthalate esters X
150.127725 [M+H]+ C10H15N Phenyldiethylamine solvent X
151.096486 [A3B+H] +
153.138624 [M+H]+ C9H16N2 DBU 1,8-Diazabicyclo[5.4.0]undec-7-ene X
155.088995 [A3B2+Na] +
157.035148 [M2+H] +
157.083515 [A2B+Na] +
158.964029 [M+Na]+ C2F3O2Na NaTFA Sodium trifluoroacetate, salt X
163.038971 [M-CH3OH+H] +
C10H10O4 Dimethyl phthalate Phthalate esters, plasticizer X
163.132871 [M+H] + C8H18O3 DGBE Diethylene glycol monobutyl ether, cpd. In scintillation cocktail X
167.000000 dioctyl phthalate X
167.033886 [M+H]+ C8H6O4 Phthalic acid X
169.094748 [A2B2+Na]+ (CH3CN)n(CH3OH)m Acetonitrile/Methanol ESI solvents X
169.110460 [M2+H] +
C2D6OS d6-DMSO d6-Dimethylsulfoxide, solvent X
171.005265 [f+Na] + C8H4O3 Phthalic anhydride from phthalate esters, plasticizer X
172.039305 [M-H2O+H] +
C10H7NO3 4-HCCA matrix compound X
173.057452 [A2B+K] +
173.078430 [A3B+Na] +
179.017092 [M2+Na] +
C2H6OS DMSO Dimethylsulfoxide, solvent DMSO + Sodium X
181.122306 [M+H]+ C11H16O2 BHA Butylated hydroxyanisole, antioxidant additives X
183.080441 [M+H] + C13H10O DPK Diphenyl ketone X
183.143831 [A4B3+H] +
185.114815 [M+Na] + C8H18O3 GE glycol ether X
186.221625 [M+H] + C12H27N TBA Tributylamine, solvent X
189.052367 [A3B+K] +
190.049870 [M+H] + C10H7NO3 4-HCCA matrix compound X
193.143436 [A3B+H] +
195.065186 [M+H]+ C6H4[COOCH3]2 DMP Dimethyl phthalate, Phthalate esters, plasticizer X
195.122701 [A4B+H]+ [C2H4O]nH2O PEG Polyethylene glycol, ubiquitous polyether X
203.104250 [M+Na] + C11H16O2 BHA Butylated hydroxyanisole, antioxidant additives X
204.078096 [M+C4H8]+ Guo, X. H., Bruins, A.Phthalic
C8H4O3 P., & Covey, T. R. Plasticiser
anhydride (2006). Characterization of typical chemical background interferences in atmospheric pressure
205.125775 [A4B3+Na] +
209 Pthalic Anhydride Phthalates Plastics.(Nalgene bottles, tubing) Rin
212.031814 [M+Na]+ C10H7NO3 4-HCCA matrix compound, sodiated X
214.000000 (M+H)+ unidentified contaminant, maybe related to methanol X
214.089626 [M+H] + C10H15NO2S n-BBS n-butyl benzenesulfonamide, plasticizer X
215.125380 [A3B+Na] +
217.104645 [A4B+Na] +
221.189991 [M+H]+ C15H24O BTH Butylated hydroxytoluene, Antioxidant X
223.0965 222.08866 C6H4[COOC2H5]2 DEP Diethyl phthalate
225.196139 [M+H] + C13H24N2O DCU N,N'-Dicyclohexylurea X
228.005751 [M+K] + C10H7NO3 4-HCCA matrix compound, potassiated X
231.099317 [A3B+K]+ [C3H6O]nH2O PPG Polypropylene glycol, ubiquitous polyether X
231.116175 [M+NH4] +
C10H15NO2S n-BBS n-butyl benzenesulfonamide, plasticizer † Derived from rubber tip from disposable syringe X
233.078582 [A4B+K] +
235.049100 (3M+H)+ DMSO X
236.071570 [M+Na] + C10H15NO2S n-BBS n-butyl benzenesulfonamide, plasticizer X
237 Pthalic Anhydride Plasticizers – Tygon tubing, solvents like methanol, and nitrogen generators.
239.148916 [A5B+H] +
239.224852 [(M.H Cl)2-Cl]
35 +
C6H15N TEA.HCl Triethylamine-hydrochloride, buffer X
241.221902 [(M.H37Cl)2-Cl]+ C6H15N TEA.HCl Triethylamine-hydrochloride, buffer X
242.284225 M + C16H36N TBA Tetrabutylammonium, buffer Tetrabutylammonium (C4H9)4N+ X
243.116826 M + C19H15 Trityl cation Trityl cation, [Ph3C]+ X
243.171935 [M+Na] + C15H24O BTH Butylated hytroxytoluene, Antioxidant additives X
247.0965 246.08866 C6H4(COOCH2CH=CH2)2 DAP Diallyl phthalate
251.1278 250.11996 C6H4(COO(CH2)2CH3)2 DPP Di-n-propyl phthalate
251.185301 [A4B+H] +
251.200556 [AB1+H] +
[C14H22O][C2H4O]n Triton X-100, X-114, X-405, or X-45 Detergents X
255 Pthalic Anhydride
257.031028 [M3+Na] +
261.130860 [A5B+Na] +
265.216206 [AB1+H]+ [C15H24O][C2H4O]n Triton 101 Detergents X
267.171973 [M+H] + C12H27O4P TBP Tributylphosphate X
273.127391 M+ C20H17O MMT Monomethoxytrityl cation X
273.167245 [A4B+Na]+ [C3H6O]nH2O PPG Polypropylene glycol, ubiquitous polyether X
273.182500 [AB1+Na] +
277.104797 [A5B+K] +
279.093328 [M+H] + C18H15OP TPO Triphenylphosphine oxide X
279.159086 [M+H]+ C6H4(COO(CH2)3CH3)2 DBP Dibutylphthalate, Plasticiser, phtalate ester X
279.1591 278.15126 C6H4(COOCH2CH(CH3)2)2 DIBP Diisobutyl phthalate
279.229450 [AB1+Na]+ [C14H28O][C2H4O]n Triton, reduced X-100R, X-114R, X-405R, or X-45R Detergents X
282.279140 [M+H] + C18H35NO Oleamide Slip agent in polyethylene films X
283.175131 [A6B+H] +
284.294790 [M+H] + C18H37NO Stearamide Slip agent in polyethylene films X
287.198150 [AB1+Na] +
[C15H24O][C2H4O]n Triton 101 Detergents X
288.253320 [M+H] + C16H33NO3 n,n-DDA n,n-bis(2-hydroxyethyl) dodecanamide, anti-static agent X
293.245100 [AB1+Na] +
[C15H30O][C2H4O]n Triton, reduced 101R Detergents X
295.226771 [AB2+H] +
301.141030 [M+Na]+ C16H22O4 Dibutylphthalate Dibutylphthalate, plasticizer Dibutylphthalate (plasticiser) + Sodium X
304.261084 [M+Na] + C18H35NO Oleamide Slip agent in polyethylene films X
305.157075 [A6B+Na] +
305.1747 304.16691 CH3(CH2)3OOCC6H4COOC6H11 BCP Butyl cyclohexyl phthalate
306.276734 [M+Na] + C18H37NO Stearamide Slip agent in polyethylene films X
307.1904 306.18256 C6H4(COO(CH2)4CH3)2 DNPP Di-n-pentyl phthalate
309.227166 [A5B+H] +
309.242421 [AB2+H] +
313.1434 312.13561 CH3(CH2)3OOCC6H4COOCH2C6H5 BBP Butyl benzyl phthalate
315.252986 [M+H] + C18H34O4 DBS Dibutyl sebacate, plasticizer X
317.114967 [M+K] + C16H22O4 Dibutylphthalate Dibutylphthalate, plasticizer Dibutylphthalate (plasticiser) + Potassium X
317.208715 [AB2+Na] +
321.131012 [A6B+K] +
323.255665 [AB2+Na] +
[C14H28O][C2H4O]n Triton, reduced X-100R, X-114R, X-405R, or X-45R Detergents X
325.258466 [M2+H]+ C8H18O3 DGBE Diethylene glycol monobutyl ether, cpd. In scintillation cocktail X
327.078073 [M+H] + C18H15O4P TPP Triphenyl phosphate, flame retardant in plastics X
327.201346 [A7B+H] +
331.1904 330.18256 C6H4(COOC6H11)2 DCP Dicyclohexyl phthalate
331.209110 [A5B+Na] +
331.224365 [AB2+Na] +
335.2217 334.21386 C6H4(COO(CH2)5CH3)2 DNHP Di-n-hexyl phthalate
335.2217 334.21386 C6H4(COO(CH2)3CH(CH3)2)2 DIHxP Diisohexyl phthalate
337.118405 [M+H] ( Sn)
+; 120 C13H28O2Sn Tributyl tin formate Tributyl tin formate, catalyst X
337.271315 [AB2+Na] +
338.341740 [M+H] + C22H43NO Erucamide Erucamide, (Cis-13-docosenoic amide) X
339.252986 [AB3+H] +
347.183047 [A5B+K] +
349.183290 [A7B+Na] +
355.069936 [M+H-CH4] +
[C2H6SiO]5 Polysiloxane Polysiloxane, (neutral methane loss from m/z 371) X
355.368289 [M-Cl] + C22H47N2OCl Palmitamidopropyl-trimonium chloride, personal care products additive X
360.323684 [M+Na] + C22H43NO Erucamide Erucamide, (Cis-13-docosenoic amide) Erucamide + Sodium X
361.234930 [AB3+Na] +
363.253 362.24516 C6H4(COO(CH2)4CH(CH3)2)2 DIHpP Diisoheptyl phthalate
363.253 362.24516CH3(CH2)3OOCC6H4COO(CH2)9CH3 BDP Butyl decyl phthalate
365.157227 [A7B+K] +
367.269031 [A6B+H]+ [C3H6O]nH2O PPG Polypropylene glycol, ubiquitous polyether X
368.425075 [M-Cl] + C25H54NCl BTAC-228 Behentrimonium chloride, personal care product additive X
371.101236 [M+H] + [C2H6SiO]5 Polysiloxane Polysiloxane, followed by m/z 388 X
371.227561 [A8B+H] +
371.315586 [M+H] + C22H42O4 DEHA Bis(2-ethylhexyl) adipate, plasticizer X
371.315586 [M+H] + C22H42O4 DOA Dioctyl adipate, plasticizer X
375.250580 [AB3+Na] +
379.092464 [M2+H]+ C10H7NO3 4-HCCA matrix cluster, dimer X
381.297530 [AB3+Na] +
383.279201 [AB4+H] +
388.127785 [M+NH4] +
[C2H6SiO]5 Polysiloxane Polysiloxane, (see m/z 371) X
389.250975 [A6B+Na] +
391.284286 [M+H]+ C6H4(COO(CH2)5CH(CH3)2)2 DIOP Diisooctyl phthalate, plasticiser usually from contaminated solvents, can concentra X
391.2843 390.27646C6H4(COOCH2CH(C2H5)(CH2)3CH3)2DEHP, DOP Di(2-ethylhexyl) phthalate ubiquitous plasticiser bis(2-ethylhexyl) phthalate
391.2843 390.27646 C6H4(COO(CH2)7CH3)2 DNOP Di(n-octyl) phthalate
393.209505 [A8B+Na] +
397.294851 [AB4+H] +
405.224912 [A6B+K] +
405.261145 [AB4+Na] +
409.183442 [A8B+K] +
411.308095 [AB4+Na] +
413.266230 [M+Na] + C24H38O4 Diisooctyl phthalate Diisooctyl phthalate, plasticiser usually from contaminated solvents, can concentra X
415.253776 [A9B+H] +
419.276795 [AB4+Na] +
419.3156 418.30776CH3(CH2)7OOCC6H4COO(CH2)9CH3 ODP n-Octyl n-decyl phthalate
419.3156 418.30776 C6H4(COO(CH2)6CH(CH3)2)2 DINP Diisononyl phthalate
425.000000 (M+Na)+ unidentified contaminant (plasticiser) Unidentified contaminant (plasticiser) + X
425.310896 [A7B+H] +
425.323745 [AB4+Na] +
427.305416 [AB5+H] +
429.088728 [M+H-CH4] +
429.240167 [M+K] + C24H38O4 Diisooctyl phthalate Diisooctyl phthalate, plasticiser X
437.235720 [A9B+Na] +
441.014789 [M3+ Cu(I)]
63 +
C10H7NO3 4-HCCA matrix-copper adduct, together with m/z 443 X
441.321066 [AB5+H] +
443.012982 [M3+ Cu(I)]
65 +
C10H7NO3 4-HCCA matrix-copper adduct, together with m/z 443 X
445.120028 [M+H] + [C2H6SiO]6 Polysiloxane Polysiloxane, followed by m/z 462 (M+H)+ dodecamethylcyclohexasiloxane seen w/ si X
447.292840 [M+H]+ [C3H6O]nH2O PPG Polypropylene glycol, ubiquitous polyether X
447.3469 446.33906 C6H4(COO(CH2)7CH(CH3)2)2 DIDP Diisodecyl phthalate
449.287360 [AB5+Na] +
449.385002 [M2+H] +
C13H24N2O DCU N,N'-Dicyclohexylurea X
453.209657 [A9B+K] +
453.343532 [M+H] + C24H44N4O4 nylon Cyclic oligomer of polyamide 66, (adipic acid/hexylmethylene diamine condensation) X
454.292779 [M+CH3CN+Na] +
C24H38O4 Diisooctyl phthalate Diisooctyl phthalate, plasticiser also observed w/ high conc. of formic acid X
455.334310 [AB5+Na] +
459.279991 [A10B+H] +
462.146577 [M+NH4] +
[C2H6SiO]6 Polysiloxane Polysiloxane (see m/z 445) X
463.266777 [A7B+K] +
463.303010 [AB5+Na] +
469.349960 [AB5+Na]+ [C15H30O][C2H4O]n Triton, reduced 101R Detergents X
471.331631 [AB6+H] +
472.287810 [M+H] +
SLPR Peptide porcine trypsin X
475.3782 474.37036 C6H4(COO(CH2)10CH3)2 DUP Diundecyl phthalate
475.3782 474.37036 C6H4(COO(CH2)8CH(CH3)2)2 DIUP Diisoundecyl phthalate
481.261935 [A10B+Na] +
483.352761 [A8B+H] +
485.347281 [AB6+H] +
493.313575 [AB6+Na] +
494.565925 [M-Cl]+ C34H72NCl DPDMA Dipalmityldimethylammonium chloride, catalyst, personal care products additive X
499.360525 [AB6+Na] +
503.107520 [M+H-CH4] +
[C2H6SiO]7 Polysiloxane Polysiloxane, (neutral methane loss from m/z 519 seen w/ silica capillary NanoSprayer X
503.306206 [A11B+H] +
507.329225 [AB6+Na] +
513.376175 [AB6+Na] +
515.330008 [M+H] +
IQVR Peptide trypsin-like artefact X
515.357846 [AB7+H]+ [C14H22O][C2H4O]n Triton X-100, X-114, X-405, or X-45 Detergents X
515.412857 [M+H]+ C30H58O4S DDTDP Didodecyl 3,3′-thiodipropionate, antioxidant X
519.138820 [M+H] + [C2H6SiO]7 Polysiloxane Polysiloxane, followed by m/z 536 Polydimethylcyclosiloxanes, widespread compound X
i
522.000000 Unknown† Derived from rubber tip from disposable syringe p X
522.597225 [M-Cl] + C36H76NCl SPDMA Stearyl-palmityldimethylammonium chloride, catalyst, personal care product additive X
525.288150 [A11B+Na] +
529.373496 [AB7+H] +
531.000000 (M+H)+ seen w/ Nunc polypropylene tubes X
531.407772 [M+H]+ C30H58O5S DDTDP Didodecyl 3,3′-thiodipropionate oxidized to sulfoxide, antioxidant X
531.4408 530.43296 C6H4(COO(CH2)12CH3)2 DTDP Ditridecyl phthalate
531.4408 530.43296 C6H4(COO(CH2)10CH(CH3)2)2 DIUP Diisotridecyl phthalate
531.477171 [M+H] + C35H62O3 Irganox Irganox 1076, antioxidant in synthetic polymers, antioxidant X
536.165369 [M+NH4] +
[C2H6SiO]7 Polysiloxane Polysiloxane (see m/z 519) If the silicon tube is instead connected to the A X
537.339790 [AB7+Na] +
537.879009 [M6-6H+3Fe+O]+ C2H4O2 Acetic acid-Fe-O- complexduring ESI with metal tips and acetic acid (acetate)n+(Fe)n+ observed w/ high conc. of aceti X
541.262087 [A11B+K] +
541.394626 [A9B+H] +
543.386740 [AB7+Na] +
547.332421 [A12B+H] +
547.402687 [M+H] + C30H58O6S DDTDP Didodecyl 3,3′-thiodipropionate oxidized to sulfone, antioxidant X
550.000000 Unknown Derived from rubber tip from disposable syringe p X
550.628525 [M-Cl] + C38H80NCl DSDMA Distearyldimethylammonium chloride, catalyst, perDerived from rubber tip from disposable syringe p X
551.355440 [AB7+Na] +
553.000000 (M+Na)+ seen w/ Nunc polypropylene tubes X
553.389716 [M+Na] + C30H58O5S DDTDP Didodecyl 3,3′-thiodipropionate oxidized to sulfoxide, antioxidant X
553.459115 [M+Na]+ C35H62O3 Irganox Irganox 1076, antioxidant in synthetic polymers, antioxidant X
555.889574 [M6-6H+H2O+3Fe+O]+ C2H4O2 Acetic acid-Fe-O- complexduring ESI with metal tips and acetic acid observed w/ high conc. of acetic acid X
557.402390 [AB7+Na] +
559.384061 [AB8+H] +
563.376570 [A9B+Na] +
568.135058 [M3+H] +
C10H7NO3 4-HCCA matrix cluster, trimer X
569.000000 (M+K)+ seen w/ Nunc polypropylene tubes X
569.314365 [A12B+Na] +
571.356220 [M+H] +
VSLPR Peptide porcine trypsin X
577.126312 [M+H-CH4] +
579.350507 [A9B+K] +
581.366005 [AB8+Na] +
585.288302 [A12B+K] +
585.358571 [M+K]+ C30H58O6S
Didodecyl 3,3'-thiodipropanoate sulfone
Antioxidant
product X
587.000000 (M+H)+ seen w/ Vanguard polypropylene tubes X
591.358636 [A13B+H] +
593.157612 [M+H] + [C2H6SiO]8 Polysiloxane Polysiloxane, followed by m/z 610 Polydimethylcyclosiloxanes, widespread compound X
i
595.381655 [AB8+Na] +
597.900139 [M7-6H+3Fe+O] +
C2H4O2 Acetic acid-Fe-O- complexduring ESI with metal tips and acetic acid X
599.000000 Unknown X
601.428605 [AB8+Na] +
603.410276 [AB9+H] +
605.292279 [M+K+C2HF3O2]+ C24H44N4O4 Nylon 66 polymer Filter X
606.091488 [M3+K]+ C10H7NO3 4-HCCA matrix cluster, trimer, potassiated X
609.000000 (M+Na)+ seen w/ Vanguard polypropylene tubes X
610.000000 seen w/ silica capillary NanoSprayer X
610.184161 [M+NH4] +
613.340580 [A13B+Na] +
615.403750 [M+H] + C32H58N2O7S CHAPS 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate X
617.425926 [AB9+H] +
621.418435 [A10B+Na] +
621.972909 [M6-6H+3Fe+O] +
C3H6O2 Propionic acid Fe-O complex
during ESI with metal tips and acetic acid X
625.000000 (M+K)+ seen w/ Vanguard polypropylene tubes X
625.392220 [AB9+Na]+ [C14H22O][C2H4O]n Triton X-100, X-114, X-405, or X-45 Detergents X
631.439170 [AB9+Na] +
633.320233 [M+H] +
QTIASN Peptide Bovine trypsin X
635.384851 [A14B+H] +
637.392372 [A10B+K] +
639.407870 [AB9+Na] +
644.046824 [M3-H+K2]+ C10H7NO3 4-HCCA Matrix compound
646.351867 [f+H]
+
GLTAER (from YLDGLTAER) Peptide keratin (human), ion source fragment X
651.145104 [M+H-CH4] +
657.366795 [A14B+Na] +
657.478356 [A11B+H] +
657.921273 [M8-H6+Fe3+O]+ C2H4O2 Acetic Acid Solvent X
659.383501 [M+H]+ SGIQVR Peptide Bovine trypsin X
666.028769 [M3-H2+K2+Na]+ C10H7NO3 4-HCCA Matrix compound
667.176404 [M+H]+ [C2H6SiO]9 Polysiloxane Polysiloxane, followed by m/z 684 Polydimethylcyclosiloxanes, widespread compound X
i
669.418435 [AB10+Na] +
672.403900 [M+H] +
TVSLPR Peptide porcine trypsin X
672.403900 [M+H] +
TVSLPR Peptide porcine trypsin X
675.000000 seen w/ new PEEK tubing X
675.465385 [AB10+Na] +
679.000000 (M+H)+ from purified water and solvent filters X
679.411066 [A15B+H] +
679.460300 [A11B+Na] +
679.511660 [M+H]+ C36H66N6O6 nylon Cyclic oligomer of polyamide 66, (adipic acid/hexylmethylene diamine condensation) X
680.994882 [M3-H3+K3]+ C10H7NO3 4-HCCA Matrix compound
683.434085 [AB10+Na]+ [C15H24O][C2H4O]n Triton 101 Detergents X
684.202953 [M+NH4] +
689.481035 [AB10+Na] +
691.462706 [AB11+H] +
695.434237 [A11B+K] +
696.000000 (M+NH4)+ from purified water and solvent filters X
701.000000 (M+Na)+ from purified water and solvent filters X
701.393010 [A15B+Na]+ [C2H4O]nH2O PEG Polyethylene glycol, ubiquitous polyether X
701.493605 [M+Na]+ C36H66N6O6 Nylon 66 polymer Filter X
704.382499 [M+H] +
LDSELK Peptide keratin X
713.444650 [AB11+Na] +
715.520221 [A12B+H] +
717.366947 [A15B+K] +
717.467543 [M+K]+ Tran, J.C36H66N6O6
C., & Doucette, A. A. Nylon
(2006). Cyclic polyamide
66 polymer Filter oligomers extracted from nylon 66 membrane filter disks as a source of contamination
719.491600 [AB11+Na] +
723.437281 [A16B+H] +
725.163896 [M+H-CH4]+ [C2H6SiO]10 Polysiloxane Polysiloxane, (neutral methane loss from m/z 741) X
732.465439 [M+H] +
GLVLIAF Peptide bovine serum albumin (BSA) X
735.488921 [AB12+H] +
737.502165 [A12B+Na] +
741.195196 [M+H] + [C2H6SiO]10 Polysiloxane Polysiloxane, followed by m/z 758 X
742.449789 [M+H] +
GPFPILV Peptide bovine casein alpha-S1 X
743.441010 [M+H] +
ATVSLPR Peptide porcine trypsin X
745.419225 [A16B+Na] +
749.504571 [AB12+H] +
753.476102 [A12B+K] +
757.470865 [AB12+Na] +
758.221745 [M+NH4]+ [C2H6SiO]10 Polysiloxane Polysiloxane (see m/z 741) X
758.415530 [M+H] +
PATLNSR Peptide porcine trypsin X
763.517815 [AB12+Na] +
767.463496 [A17B+H] +
770.046473 [M8-H6+Fe3+O]+ C3H6O2 Propionic acid X
771.486515 [AB12+Na] +
779.515136 [AB13+H] +
786.000000 (M+Ti)+ titanium adduct X
795.544030 [A13B+Na] +
798.587845 [M2+NH4] +
C24H38O4 Diisooctyl phthalate Diisooctyl phthalate, plasticiser usually from contaminated solvents, can concentra X
801.497080 [AB13+Na] +
802.430512 [M+H] +
LSSPATLN Peptide porcine trypsin, truncated X
803.543240 [M2+Na]+ C24H38O4 Diisooctyl phthalate Diisooctyl phthalate, plasticiser usually from contaminated solvents, can concentra X
804.409777 [M+H] +
SEIDNVK Peptide keratin (human) X
805.416259 [M+H] +
SAASLNSR Peptide bovine trypsin X
807.399540 [M+H] +
LAADDFR Peptide keratin (human) X
809.440348 [M+H] +
LASYLDK Peptide keratin X
809.486910 [AB10+Na]+ [C18H34O6][C2H4O]n Tween Tween 20 X
811.489711 [A18B+H] +
811.517967 [A13B+K] +
815.512730 [AB13+Na] +
819.517177 [M2+K] +
C24H38O4 Diisooctyl phthalate Diisooctyl phthalate, plasticiser X
821.559680 [AB13+Na] +
823.541351 [AB14+H] +
824.498865 [M+H]+ PGVVSLPR Peptide trypsin-like artefact X
827.429780 [M+H] +
FASFIDK Peptide keratin (human) X
827.462140 [M+H] +
PEIQNVK Peptide keratin (human) X
831.460407 [M+K+C2HF3O2]+ C36H66N6O6 Nylon 66 polymer Filter X
831.603951 [A14B+H] +
832.488695 [M+H]+ SISISVAR Peptide keratin (human) X
833.089418 [M4-H+K2]+ C10H7NO3 4-HCCA Matrix compound
837.557001 [AB14+H] +
839.097421 [M4-2H+K+2Na] +
C10H7NO3 4-HCCA matrix cluster X
842.509430 [M+H]+ VATVSLPR Peptide porcine trypsin X
845.105428 [M4-3H+4Na]+ C10H7NO3 4-HCCA matrix cluster X
848.498860 [M+H] +
AFIDKVR Peptide keratin (human) X
849.445592 [A18B+K] +
851.570245 [AB14+Na] +
855.071358 [M4-2H+Na+2K] +
855.515926 [A19B+H] +
861.079365 [M4-3H+3Na+K]+ C10H7NO3 4-HCCA matrix cluster X
863.473379 [f+H] +
SFLINNR (from THNLEPYFESFINNLR) Peptide keratin (human), ion source fragment X
865.477796 [f+H] +
IEIATYR (from LALDIEIATYR) Peptide keratin (human), ion source fragment X
865.549510 [AB10+Na] +
[C22H42O6][C2H4O]n Tween Tween 40 X
865.585895 [AB14+Na] +
867.087372 [M4-4H+5Na] +
867.567566 [AB15+H] +
869.559832 [A14B+K] +
870.540730 [M+H]+ VATVSLPR N-term. methylated Peptide porcine trypsin - methylated X
871.045295 [M4-2H+3K]+ C10H7NO3 4-HCCA matrix cluster X
871.499594 [M+H] +
QATVSLPR Peptide trypsin-like artefact X
874.499260 [M+H] +
SLVNLGGSK Peptide keratin (human) X
877.497870 [A19B+Na] +
881.472711 [M+H] +
SLYGLGGSK Peptide keratin (human) X
881.583216 [AB15+H] +
883.514849 [M+H]+ RVYVHPI Peptide Angiotensin standards X
889.549510 [AB15+Na] +
891.565160 [AB10+Na] +
893.471807 [A19B+K] +
893.580810 [AB10+Na] +
895.596460 [AB15+Na] +
897.539340 [AB12+Na] +
899.530894 [M+H] +
VQTVSLPR Peptide trypsin-like artefact X
899.542141 [A20B+H]+ [C2H4O]nH2O PEG Polyethylene glycol, ubiquitous polyether X
903.565160 [AB15+Na] +
905.679788 [M+H] + C48H88N8O8 nylon Cyclic oligomer of polyamide 66, (adipic acid/hexylmethylene diamine condensation) X
906.504340 [M+H] +
NKPGVYTK Peptide bovine trypsin X
906.504340 [M+H] +
NKPGVYTK Peptide porcine trypsin X
907.993359 [M4-H4+K4]+ C10H7NO3 4-HCCA Matrix compound
909.612110 [AB15+Na] +
911.593781 [AB16+H] +
911.627760 [A15B+Na] +
917.499199 [M+H] +
RVYVHPF Peptide Angiotensin standards (bovine) X
921.524085 [A20B+Na] +
925.609431 [AB16+H] +
931.514849 [M+H] +
RVYIHPF Peptide Angiotensin standards (human) X
935.591375 [AB11+Na] +
937.498022 [A20B+K] +
937.607025 [AB11+Na] +
939.622675 [AB16+Na] +
941.565555 [AB13+Na] +
947.591375 [AB16+Na] +
947.687681 [A16B+H] +
950.473045 [M+H] +
YVNWIQQ Peptide trypsin-like artefact, truncated X
953.601940 [AB12+Na] +
953.638325 [AB16+Na] +
955.619996 [AB17+H] +
969.635646 [AB17+H] +
969.669625 [A16B+Na] +
973.531290 [M+H] +
IEISELNR Peptide keratin (human) X
979.509490 [M+H] +
GTSYPDVLK Peptide bovine trypsin X
991.617590 [AB17+Na] +
994.155513 [M5-H2O-2H+3Na] +
995.519661 [M+H] +
IKEWYEK Peptide keratin X
997.664540 [AB17+Na] +
999.646211 [AB18+H] +
1000.567340 [M+H] +
LQAEIEGLK Peptide keratin X
1002.582990 [M+H] +
LVVSTQTALA, C-terminus Peptide bovine serum albumin (BSA) X
1003.553087 [M+H]+ SEITELRR Peptide keratin X
1013.661861 [AB18+H] +
1020.503020 [M+H] +
APILSDSSCK Peptide bovine trypsin X
1020.536040 [M+H] +
SIPYQVSLN Peptide trypsin-like artefact, truncated X
1023.474169 [M+H] +
SSYPGQITGN Peptide trypsin-like artefact, truncated X
1023.510550 [M+H] +
NEQFISASK Peptide bovine trypsin X
1023.643805 [AB13+Na] +
1025.659455 [AB13+Na] +
1027.675105 [AB18+Na] +
1027.711490 [A17B+Na] +
1029.617985 [AB15+Na] +
1031.598300 [M+H]+ VLDELTLTK Peptide keratin (human) X
1033.516030 [M+H] +
TLLEGEESR Peptide keratin (human) X
1035.643805 [AB18+Na] +
1036.082773 [M5-2H2O-4H+4Na+K] +
1036.532291 [M+H] +
IRDWYQR Peptide keratin X
1037.526200 [M+H] +
YLDGLTAER Peptide keratin (human) X
1041.654370 [AB14+Na] +
1041.690755 [AB18+Na] +
1043.672426 [AB19+H] +
1043.685427 [A17B+K] +
1044.113952 [M5-2H+Na+2K] +
1045.563650 [M+H] +
LSSPATLNSR Peptide porcine trypsin X
1046.595280 [M+H] +
LKSAASLNSR Peptide bovine trypsin X
1054.093338 [M5-H2O-4H+4Na+K]+ C10H7NO3 4-HCCA matrix cluster X
1057.688076 [AB19+H] +
1060.087889 [M5-2H+3K] +
C10H7NO3 4-HCCA matrix cluster, pentamer, triply potassiated X
1060.563310 [M+H] +
TLLDIDNTR Peptide keratin (human) X
1064.573488 [M+H]+ DIIRAVGAYS Peptide lysyl endopeptidase (Lys-C) X
1064.609870 [M+H] +
LASYLDKVR Peptide keratin (human) X
1065.499338 [M+H] +
STMQELNSR Peptide keratin X
1065.654370 [AB19+Na] +
1066.095896 [M5-3H+2K+2Na] +
C10H7NO3 4-HCCA matrix cluster, pentamer, potassiated, sodiated X
1066.604390 [M+H] +
FAAFIDKVR Peptide keratin (human) X
1069.685670 [AB14+Na] +
1071.604450 [M+H] +
LAGLEEALQK Peptide keratin (human) X
1073.644200 [AB16+Na] +
1079.670020 [AB19+Na] +
1080.532010 [f+H]GNEQFISASK (from LGEDNINVVEGNEQFISASK)Peptide
+
bovine trypsin, in source fragment X
1082.599310 [M+H] +
FASFIDKVR Peptide keratin (human) X
1085.716970 [AB19+Na] +
1085.753355 [A18B+Na] +
1090.530970 [M+H] +
VTMQNLNDR Peptide keratin (human) X
1091.548000 [M+H] +
GNEQFINAAK Peptide porcine trypsin X
1109.489820 [M+H] +
DAEAWFNEK Peptide keratin (human) X
1111.560480 [M+H] +
VCNYVSWIK Peptide bovine trypsin X
1111.696235 [AB15+Na] +
1113.711885 [AB15+Na] +
1115.727535 [AB20+Na] +
1117.670415 [AB17+Na] +
1118.508597 [M+H] +
HGNSHQGEPR Peptide keratin (human) X
1121.583720 [M+H] +
QEYEQLIAK Peptide keratin (human) X
1123.696235 [AB20+Na] +
1126.563986 [M+H] +
IITHPNFNGN Peptide porcine trypsin, methylated, truncated X
1129.621167 [M+H] +
LSELEAALQR Peptide Keratin X
1129.706800 [AB16+Na] +
1129.743185 [AB20+Na] +
1141.519405 [M+H] +
DYQELMNTK Peptide Keratin X
1143.550310 [M+H] +
VCNYVSWIK (W - oxid.) Peptide bovine trypsin X
1153.573540 [M+H] +
SSGTSYPDVLK Peptide bovine trypsin X
1157.590930 [M+H] +
QGVDADINGLR Peptide keratin (human) X
1159.769157 [A19B+K] +
1161.696630 [AB18+Na] +
1165.584782 [M+H] +
LENEIQTYR Peptide keratin (human) X
1168.581944 [M+H] + VCcamNYVSWIK Peptide bovine trypsin X
1175.522381 [M+H] +
MFCAGYLEGGK Peptide bovine trypsin X
1175.634040 [M+H] +
TLDNDIMLIK Peptide porcine trypsin X
1179.600430 [M+H] +
YEELQITAGR Peptide keratin (human) X
1183.615740 [M+H] +
NVEIDPEIQK Peptide keratin (human) X
1190.608554 [M+H] +
QVLDNLTMEK Peptide kereatin X
1191.517296 [M+H] + MoxFCAGYLEGGK Peptide bovine trypsin X
1191.628955 [M+H] + TLDNDIMoxLIK Peptide porcine trypsin X
1193.616080 [M+H] +
YEELQVTVGR Peptide keratin (human) X
1200.571774 [M+H] + VCcamNYVSWIK (W - oxid.) Peptide bovine trypsin X
1203.640188 [M+H]+ TLDNDIMLIR Peptide trypsin-like artefact X
1208.615740 [M+H] +
TAAENDFVTLK Peptide keratin (human) X
1210.595010 [M+H] +
SSGGTSYPDVLK Peptide keratin (human) X
1210.595010 [M+H] +
SSGGTSYPDVLK Peptide bovine trypsin X
1217.759230 [AB18+Na] +
1217.811022 [A20B+K] +
1219.635103 [M+H] + TLDNDIMoxLIR Peptide trypsin-like artefact X
1220.590590 [M+H] +
EGNEQFINAAK Peptide porcine trypsin X
1225.125367 [M6-2H2O-4H+4Na+K]+ C10H7NO3 4-HCCA matrix cluster, hexamer, potassiated, sodiated X
1229.800224 [M2+H] +
C32H58N2O7S CHAPS 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate X
1232.543845 [M+H] + MFCcamAGYLEGGK Peptide bovine trypsin X
1232.597800 [M+H] +
SGGGGGGGLGSGGSIR Peptide keratin (human) X
1235.528725 [M+H] +
FSSSSGYGGGSSR Peptide keratin (human) X
1245.790530 [AB18+Na] +
1248.538760 [M+H] + MoxFCcamAGYLEGGK Peptide bovine trypsin X
1251.709587 [M+H] +
YIPIQYVLSR Peptide bovine casein alpha-S1 X
1254.607300 [M+H] +
GFSSGSAVVSGGSR Peptide keratin (human) X
1262.597139 [M+H] +
SLLEGEGSSGGGGR Peptide keratin X
1262.757934 [M+H] +
LLHGVATVSLPR Peptide trypsin-like artefact X
1265.637210 [M+H] +
TNAENEFVTIK Peptide keratin (human) X
1267.704502 [M+H] +
YLGYLEQLLR Peptide bovine casein alpha-S1 X
1277.633190 [M+H] +
SDQSRLDSELK Peptide keratin (human) X
1277.709980 [M+H] +
LALDIEIATYR Peptide keratin (human) X
1278.585528 [M+H] + GSCcamGIGGGIGGGSSR Peptide keratin X
1278.643690 [M+H] +
YEQLAEQNRK Peptide keratin (human) X
1282.669119 [M+H] +
DRVYVHPFHL Peptide Angiotensin standards (bovine) X
1296.684769 [M+H] +
DRVYIHPFHL Peptide Angiotensin standards (human) X
1301.658342 [M+H] +
ALEEANADLEVK Peptide keratin X
1302.701209 [M+H] +
NSKIEISELNR Peptide keratin (human) X
1302.715120 [M+H] +
SLDLDSIIAEVK Peptide keratin (human) X
1305.716130 [M+H] +
HLVDEPQNLIK Peptide bovine serum albumin (BSA) X
1307.677636 [M+H] +
IKFEMEQNLR Peptide keratin (human) X
1308.643020 [M+H] +
VEGNEQFISASK Peptide bovine trypsin X
1308.654259 [M+H] +
NKYEDEINKR Peptide keratin (human) X
1315.685225 [M+H] +
DQIVDLTVGNNK Peptide keratin X
1316.724252 [M+H] +
TLDNDIMLIRL Peptide trypsin-like artefact X
1320.582825 [M+H] +
HGGGGGGFGGGGFGSR Peptide keratin (human) X
1323.672551 [M+H] + IKFEMoxEQNLR Peptide keratin (human) X
1329.639330 [M+H] +
NVQDAIADAEQR Peptide keratin (human) X
1332.719167 [M+H] + TLDNDIMoxLIRL Peptide trypsin-like artefact X
1336.710710 [M+H] +
TAAENDFVTLKK Peptide keratin (human) X
1340.669241 [M+H] +
SKAEAESLYQSK Peptide keratin X
1344.675389 [M+H] +
ASLEAAIADAEQR Peptide keratin X
1350.687290 [M+H] +
IGLGGRGGSGGSYGR Peptide keratin X
1357.695790 [M+H] +
LNDLEDALQQAK Peptide keratin (human) X
1357.718250 [M+H] +
QSVEADINGLRR Peptide keratin (human) X
1365.639330 [M+H] +
SQYEQLAEQNR Peptide keratin (human) X
1366.696124 [M+H] +
RISNSTSPTSFVA Peptide lysyl endopeptidase (Lys-C) X
1367.670243 [M+H] +
VFTSWTGGGAAASR Peptide lysyl endopeptidase (Lys-C) X
1371.711440 [M+H] +
LNDLEEALQQAK Peptide keratin (human) X
1374.693340 [M+H]+ DLNMDNIVAEIK Peptide keratin (human) X
1377.869175 [AB21+Na] +
1381.648170 [M+H] +
ALEESNYELEGK Peptide keratin (human) X
1383.690310 [M+H] +
SLNNQFASFIDK Peptide keratin (human) X
1384.729988 [M+H] +
FFVAPFPEVFGK Peptide bovine casein alpha-S1 X
1390.680869 [M+H]+ QSLEASLAETEGR Peptide keratin X
1393.732170 [M+H]+ TNAENEFVTIKK Peptide keratin (human) X
1399.692618 [M+H] +
TVMENFVAFVDK Peptide bovine serum albumin (BSA) X
1399.700480 [f+H] PYFESFINNLR (from THNLEPYFESFINNLR) Peptide
+
keratin (human), ion-source fragment X
1418.727424 [M+H] +
VDALNDEINFLR Peptide keratin X
1419.747825 [M+H] +
LEGLTDEINFLR Peptide keratin X
1419.795440 [M+H] +
LGLDIEIATYRR Peptide keratin (human) X
1421.895390 [AB22+Na] +
1424.764477 [M+H] +
AAKIITHPNFNGN Peptide porcine trypsin, methylated X
1433.720560 [M+H] +
LQGIVSWGSGCAQK Peptide bovine trypsin X
1434.769957 [M+H] +
IRLENEIQTYR Peptide keratin (human) X
1438.743740 [M+H] +
NNQFASFIDKVR Peptide keratin (human) X
1439.811761 [M+H] +
RHPEYAVSVLLR Peptide bovine serum albumin (BSA) X
1442.800194 [M+H] +
LPDIFEAQIAGLR Peptide keratin X
1443.642041 [M+H]+ YICcamDNQDTISSK Peptide bovine serum albumin (BSA) X
1447.775100 [M+H]+ AIGGGLSSVGGGSSTIK Peptide keratin (human) X
1449.715479 [M+H]+ LQGIVSWGSGCAQK (W - oxid. I) Peptide bovine trypsin X
1453.837308 [M+H]+ EVTINQSLLAPLR Peptide keratin X
1465.710394 [M+H]+ LQGIVSWGSGCAQK (W - oxid. II) Peptide bovine trypsin X
1469.880135 [AB25+Na] +
1475.748880 [M+H] +
WELLQQVDTSTR Peptide keratin (human) X
1475.785270 [M+H] +
FLEQQNQVLQTK Peptide keratin (human) X
1476.805674 [M+H] +
FLEQQNKVLETK Peptide keratin X
1479.795443 [M+H] +
LGEYGFQNALIVR Peptide bovine serum albumin (BSA) X
1490.742028 [M+H] + LQGIVSWGSGCcamAQK Peptide bovine trypsin X
1491.743803 [M+H] +
WELLQQVDTSTR (W - oxid. I) Peptide keratin (human) X
1491.751847 [M+H] +
FYAPELLYYANK Peptide bovine serum albumin (BSA) X
1493.599525 [M+H] +
DSCQGDSGGPVVCSGK ox. S-S bond Peptide porcine trypsin X
1493.734301 [M+H] +
SQYEQLAEQNRK Peptide keratin (human) X
1495.615175 [M+H] +
DSCQGDSGGPVVCSGK Peptide bovine trypsin X
1507.738718 [M+H] +
WELLQQVDTSTR (W - oxid. II) Peptide keratin (human) X
1509.947820 [AB24+Na] +
1513.906350 [AB26+Na] +
1521.754360 [M+H]+ NVVEGNEQFISASK Peptide bovine trypsin X
1522.731858 [M+H] + LQGIVSWoxGSGCcamAQK Peptide bovine trypsin X
1549.677198 [M+H]+ SGGGGGGGGCcamGGGGGVSSLR Peptide keratin X
1566.739440 [M+H] +
LGEHNIDVLEGNEQ Peptide porcine trypsin, truncated X
1567.742740 [M+H] +
DAFLGSFLYEYSR Peptide bovine serum albumin (BSA) X
1585.758400 [M+H] +
VQALEEANNDLENK Peptide keratin (human) X
1599.833681 [M+H] +
NKLNDLEDALQQAK Peptide keratin X
1623.885321 [M+H] +
EQFINAAKIITHPN Peptide porcine trypsin, methylated X
1638.765660 [M+H] +
SLNNQFASFIDKVR Peptide keratin (human) X
1639.937751 [M+H] +
KVPQVSTPTLVEVSR Peptide bovine serum albumin (BSA) X
1642.026465 [AB27+Na] +
1657.792870 [M+H] +
SGGGFSSGSAGIINYQR Peptide keratin (human) X
1665.904430 [M+H] +
TKPSQARGFHPRAGR Peptide keratin (human) X
1676.776227 [M+H] +
LGEDNINVVEGNEQF Peptide bovine trypsin X
1686.052680 [AB28+Na] +
1687.970110 [M+H] +
SLVNLGGSKSISISVAR Peptide keratin (human) X
1707.772140 [M+H] +
GSLGGGFSSGGFSGGSFSR Peptide keratin (human) X
1708.713249 [M+H] +
FSSCGGGGGSFGAGGGFGSR Peptide keratin (human) X
1713.807850 [M+H] +
LGEHNIDVLEGNEQF Peptide porcine trypsin, truncated X
1716.851120 [M+H]+ QISNLQQSISDAEQR Peptide keratin (human) X
1725.862872 [M+H] +
VCNYVSWIKQTIASN Peptide bovine trypsin X
1730.078895 [AB29+Na] +
1734.037425 [AB31+Na] +
1744.922830 [M+H]+ NNLEPILEGYISNLR Peptide keratin (human) X
1757.852702 [M+H] +
VCNYVSWIKQTIASN (W - oxid.) Peptide bovine trypsin X
1765.734713 [M+H] + FSSCcamGGGGGSFGAGGGFGSR Peptide keratin (human) X
1774.105110 [AB30+Na] +
1774.850259 [M+H]+ IVGGYTCGANTVPY & CLK via S-S bond Peptide bovine trypsin X
1774.897000 [M+H] +
NIDVLEGNEQFINAAK Peptide porcine trypsin X
1790.100025 [AB31+Na] +
1791.727715 [M+H] +
GGSGGSYGGGGSGGGYGGGSGSR Peptide keratin (human) X
1792.878583 [M+H] +
LEAELGNMQGLVEDFK Peptide keratin X
1797.011645 [M+H] +
NVQALEIELQSQLALK Peptide keratin X
1830.840558 [M+H] +
SDQYGRVFTSWTGGGAAA Peptide lysyl endopeptidase (Lys-C) X
1837.965424 [M+H] +
HGVQELEIELQSQLSK Peptide keratin X
1838.914391 [M+H] +
SISISVAGGGGGFGAAGGFGGR Peptide keratin (human) X
1847.805101 [M+H] +
SNMDNMFESYINNLR Peptide keratin X
1851.926930 [M+H] +
TLNDMRQEYEQLIAK Peptide keratin X
1940.934853 [M+H]+ LGEHNIDVLEGNEQFIN Peptide porcine trypsin, truncated, methylated X
1987.078011 [M+H]+ TLDNDIMLIKLSSPATLN, K methylated Peptide porcine trypsin, methylated X
1993.976657 [M+H]+ THNLEPYFESFINNLR Peptide keratin (human) X
1993.982532 [M+H] +
SSGGSSSVKFVSTTYSGVTR Peptide keratin (human) X
2003.072926 [M+H] + TLDNDIMoxLIKLSSPATLN, K methylated Peptide porcine trypsin, methylated X
2021.988680 [M+H] +
SSGGSSSVRFVSTTYSGVTR Peptide keratin (human) X
2055.014851 [M+H] + RVLGQLHGGPSSCcamSATGTNR Peptide lysyl endopeptidase (Lys-C) X
2082.964834 [M+H] + AETECcamQNTEYQQLLDIK Peptide keratin X
2083.009081 [M+H] +
LGEHNIDVLEGNEQFINAA Peptide porcine trypsin, truncated X
2109.012847 [M+H] +
ELQSQISDTSVVLSMDNSR Peptide keratin X
2150.077768 [M+H] +
THNLEPYFESFINNLRR Peptide keratin (human) X
2155.085222 [M+H] +
IITHPNFNGNTLDNDIMLI Peptide trypsin-like artefact, truncated X
2163.056420 [M+H] +
LGEDNINVVEGNEQFISASK Peptide bovine trypsin X
2171.024657 [M+H] +
SDLEMQYETLQEELMALK Peptide keratin X
2184.125508 [M+H]+ NKLNDLEDALQQAKEDLAR Peptide keratin X
2185.038370 [M+Na] +
LGEDNINVVEGNEQFISASK sodiated Peptide bovine trypsin X
2193.002481 [M+H] MFCAGYLEGGK & APILSDSSCK via S-S bond Peptide
+
bovine trypsin X
2193.994359 [M+K] +
SAYPGQITSNMFCAGYLEGGK Peptide bovine trypsin X
2201.012307 [M+H] LGEDNINVVEGNEQFISASK potassiated Peptide
+
bovine trypsin X
2208.997396 [M+H]M
+
ox
FCAGYLEGGK & APILSDSSCK via S-S bondPeptide bovine trypsin X
2209.989274 [M+H] + SAYPGQITSNMoxFCAGYLEGGK Peptide bovine trypsin X
2211.104040 [M+H] +
LGEHNIDVLEGNEQFINAAK Peptide porcine trypsin X
2225.119694 [M+H] LGEHNIDVLEGNEQFINAAK, K part. methylatedPeptide
+
porcine trypsin X
2225.156079 [f+H]+ SIVHPSYNSNTLNNDIMoxLIK -[CH3SOH] Peptide bovine trypsin, ion source fragment X
2239.135344 [M+H] +
LGEHNIDVLEGNEQFINAAK, K methylated Peptide porcine trypsin X
2240.169664 [M+H] +
ADLEFQIESLTEELAYLKK Peptide keratin X
2251.015823 [M+H] + SAYPGQITSNMFCcamAGYLEGGK Peptide bovine trypsin X
2267.010738 [M+H] + SAYPGQITSNMoxFCcamAGYLEGGK Peptide bovine trypsin X
2273.159440 [M+H] +
SIVHPSYNSNTLNNDIMLIK Peptide bovine trypsin X
2283.180180 [M+H] +
IITHPNFNGNTLDNDIMLIK Peptide bovine trypsin X
2283.180180 [M+H] +
IITHPNFNGNTLDNDIMLIK Peptide porcine trypsin X
2286.124840 [M+H] +
AEAESLYQSKYEELQITAGR Peptide keratin (human) X
2289.154365 [M+H] + SIVHPSYNSNTLNNDIMoxLIK (M - oxid.) Peptide bovine trypsin X
2295.141394 [M+Na] +
SIVHPSYNSNTLNNDIMLIK sodiated Peptide bovine trypsin X
2297.195835 [M+H]+ IITHPNFNGNTLDNDIMLIK, K part. methylated Peptide porcine trypsin, methylated X
2305.149280 [M+H]+ SIVHPSYNSNTLNNDIMoxoxLIK (M - 2 oxid.) Peptide bovine trypsin X
2311.136309 [M+Na]SIVHPSYNSNTLNNDIM
+
ox
LIK (M - oxid.) sodiatedPeptide bovine trypsin X
2321.207068 [M+H]+ LQGIVSWGSGCAQKNKPGVYTK Peptide bovine trypsin X
2329.174250 [M+H] +
QISNLQQSISDAEQRGENALK Peptide keratin X
2343.189012 [M+Na] LQGIVSWGSGCAQKNKPGVYTK sodiated Peptide
+
bovine trypsin X
2353.196898 [M+H]+ LQGIVSWGSGCAQKNKPGVYTK (W - oxid.) Peptide bovine trypsin X
2367.262670 [M+H]+ NQILNLTTDNANILLQIDNAR Peptide keratin (human) X
2375.178842 LQGIVSWGSGCAQKNKPGVYTK
[M+Na] +
(W - oxid.) sodiated
Peptide bovine trypsin X
2383.951857 GGGGGGYGSGGSSYGSGGGSYGSGGGGGGGR
[M+H] +
Peptide keratin (human) X
2400.274410 [M+H] +
IIKHPNYSSWTLNNDIMLIK Peptide bovine trypsin X
2501.067221 [M+H] AAFGGSGGRGSSSGGGYSSGSSSYGSGGR Peptide
+
keratin (human) X
2501.251820 [M+H]+ SKAEAESLYQSKYEELQITAGR Peptide keratin (human) X
2510.131770 [M+H] +
EIETYHNLLEGGQEDFESSGAGK Peptide keratin (human) X
2514.338470 [M+H]+ SIVHPSYNSNTLNNDIMLIKLK Peptide bovine trypsin X
2530.333392 [M+H] + SIVHPSYNSNTLNNDIMoxLIKLK Peptide bovine trypsin X
2550.232693 [M+H]VASISLPTSCASAGTQCLISGWGNTK, -S-S-bondPeptide
+
bovine trypsin X
2552.248343 [M+H]+ VASISLPTSCASAGTQCLISGWGNTK Peptide bovine trypsin X
2564.180931 [M+H]SGSHFCGGSLINSQWVVSAAHCYK, -S-S- bondPeptide
+
porcine trypsin, methylated X
2564.367864 [M+H]+ EVTQLRHGVQELEIELQSQLSK Peptide keratin X
2566.278381 [M+H] +
SKEEAEALYHSKYEELQVTVGR Peptide keratin (human) X
2581.194729 [M+H] + FSGEC cam
APNVSVSVSTSHTTISGGGSR Peptide keratin X
2612.180931 [M+H]SGYHFCGGSLINSQWVVSAAHCYK,
+
-S-S- bondPeptide bovine trypsin X
2613.349376 [M+H]+ NKPGVYTKVCNYVSWIKQTIASN Peptide bovine trypsin X
2614.196581 [M+H] +
SGYHFCGGSLINSQWVVSAAHCYK Peptide bovine trypsin X
+ VASISLPTSC ASAGTQC LISGWGNTK
2666.291271 [M+H] cam cam Peptide bovine trypsin X
2670.370840 [M+H] + NKPGVYTKVCcamNYVSWIKQTIASN Peptide bovine trypsin X
2705.161121 GGGGSFGYSYGGGSGGGFSASSLGGGFGGGSR
[M+H] +
Peptide keratin X
2707.416211 [M+H]+ IQVRLGEHNIDVLEGNEQFINAAK Peptide porcine trypsin, methylated X
2720.363373 IVGGYTCAAN & TKSSGSSYPSLLQCLK, via S-S bond
[M+H] +
Peptide porcine trypsin, methylated X
2728.239509 [M+H] SGYHFCcamGGSLINSQWVVSAAHCcamYK Peptide
+
bovine trypsin X
2746.419248 [M+H] + YCcamVQLSQIQAQISALEEQLQQIR Peptide keratin X
2748.394673 IVGGYTCAAN
[M+H] & TKSSGSSYPSLLQCLK, via S-S bond, N-term.
+
Peptide
Methyl. porcine trypsin, methylated X
2807.314071 [M+H]
SGSHFCGGSLINSQWVVSAAHCYKSR,
+
-S-S- bond
2872.392777 [M+H]+ NVSTGDVNVEMNAAPGVDLTQLLNNMR Peptide keratin X
2902.410519 [M+H]+ NYSPYYNTIDDLKDQIVDLTVGNNK Peptide keratin X
+ NVSTGDVNVEM NAAPGVDLTQLLNNM R
2904.382607 [M+H] ox ox Peptide keratin X
2914.505755 [M+H]LGEHNIDVLEGNEQFINAAKIITHPN, K methylatedPeptide
+
porcine trypsin, methylated X
2932.516320 [M+H]+ FLEQQNQVLQTKWELLQQVDTSTR Peptide keratin (human) X
3211.474459 SAYPGQITSNMFCAGYLEGGK
[M+H] +
& APILSDSSCK via S-SPeptide
bond bovine trypsin X
3223.281588 GGSGGSHGGGSGFGGESGGSYGGGEEASGSGGGYGGGSGK
[M+H] +
Peptide keratin X
3227.469374 SAYPGQITSNM
[M+H] +
ox
FCAGYLEGGK & APILSDSSCK via S-S bond
Peptide bovine trypsin X
3312.308137 GSYGSGGSSYGSGGGSYGSGGGGGGHGSYGSGSSSGGYR
[M+H] +
Peptide keratin (human) X
3337.732144 [M+H]+ IITHPNFNGNTLDNDIMLIRLSSPATLNSR Peptide trypsin-like artefact, truncated X
3346.681489 [M+H]
LGEHNIDVLEGNEQFINAAKIITHPNFNGN,
+
K methylated
3353.727059 [M+H]+ IITHPNFNGNTLDNDIMoxLIRLSSPATLNSR Peptide trypsin-like artefact, truncated X
Leiden
MALDI References Waters NewObjective
Univ.
MaConDa Agilent
http://www.waters.com/webassets/cms/support/docs/bkgrnd_ion_mstr_list.pdf
http://www.newobjective.com/downloads/technotes/PV-3.pdf
http://www.lc-ms.nl/
http://www.maconda.bham.ac.uk/index.php
Common LC/MS Contaminants - CIGS
A ü ü
A ü ü ü
A, F ü ü ü
D, K ü
A, F ü ü ü
A ü ü ü
A, C, F ü
K ü
D, K ü
A ü ü ü
A, C ü ü ü
D, K ü
A ü ü
A, C ü ü
C ü
D, K ü
K ü
D, K ü
A, C ü ü ü ü
K ü
K ü
A, C ü ü ü ü ü
A,C ü ü ü
K ü
A,C ü ü ü ü
A, C ü ü
D, K ü
D, K ü
A ü ü
A ü ü ü ü
A ü ü ü ü
K ü
A, C ü ü ü ü
K ü
D, K ü
A ü ü ü ü
V ü
K ü
D, K ü
A, F ü ü ü
A ü ü
A, C ü ü ü ü
A, C ü ü ü
D, K ü
A, C ü ü ü ü
A, C ü ü ü
K ü
A, Z ü ü ü
A, C ü ü ü ü
D, K ü
A, C ü ü ü ü
K ü
A, C ü ü ü ü
D, K ü
A, C ü ü ü ü
A ü ü
Q ü
ü
ric pressure ionization liquid chromatography-mass spectrometry. Rapid
ü Communications in Mass Spectrometry, 20(20), 3145-3150, doi:10.1002/rcm.2715.
K ü
A ü ü
A ü ü
X H, I, J ü
D, K ü
D, K ü
A, C ü ü ü ü
K ü
K ü
K ü
K ü
A ü ü ü ü
D, K ü
X H, I, J ü
D, K ü
A ü ü ü ü
D, K ü
K ü
ric pressure ionization liquid chromatography-mass spectrometry. Rapid
ü Communications in Mass Spectrometry, 20(20), 3145-3150, doi:10.1002/rcm.2715.
K ü
ü
X H, I, J ü
ü
A, K ü ü ü
D, K ü
D, K ü ü
K ü
ü
A ü ü ü ü
X H, I, J ü
D, K ü
A ü ü ü
D, K ü
ü
A ü ü
ü
D, K ü
A ü ü ü ü
A ü ü ü ü
A, C ü ü ü ü
A ü ü ü ü
K ü
ü
ü
D, K ü
D, K ü
ü
A ü ü ü ü
D, K ü
D, K ü
A ü ü ü
A ü ü ü ü
D, K ü
D, K ü
D, K ü
A ü ü
A, C ü ü ü ü
ü
D, K ü
A ü ü ü ü
D, K ü
A ü ü
D, K ü
A ü ü
D, K ü
D, K ü
D, K ü
A ü ü ü ü
A ü ü
D, K ü
ü
A ü
ü
D, K ü
D, K ü
ü
X ü
A ü ü ü ü
D, K ü
D, K ü
D, K ü
Q ü
X ü
D, K ü
ü
D, K ü
D, K ü
ü
ü
A ü ü ü
D, K ü
A ü ü ü ü
D, K ü
D, K ü
D, K ü
D, K ü
A, C, L ü ü
O ü
A ü ü ü ü
D, K ü
ü
ü
D, K ü
D, K ü
D, K ü
O ü
A, C., E, L ü ü ü
D, K ü
N, X
X ü
D, K ü
X H, I, J ü
D, K ü
D, K ü
A, C, L ü ü
D, K ü
A, C, E ü ü ü ü
ü ü
ü
D, K ü
D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X A, C, E ü ü ü ü
X D, K ü
X D, K ü
ü
ü
ü ü ü
X D, K ü
X D, K ü
X D, K ü
X L ü
X A, C ü ü ü ü
X D, K ü
X K ü
X D, K ü
X K ü
X A, C, E, L ü ü ü
X D, K ü
ü
X D, K ü
X A, C ü ü ü ü
X D, K ü
X M ü
X A ü ü ü ü
X D, K ü
X D, K ü
X A, L ü ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X G
ü
ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X O, K ü
X D, K ü
X D, K ü
X A, L ü ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X E
X D, K ü
X W ü
X A, L ü ü
X D, K ü
ü ü
X O, K ü
X D, K ü
X D, K ü
ü
X W ü
ü
ü
X W ü
X A, L ü ü
X D, K ü
A, B, E, Y ü ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X W ü
ü
X A, K, O ü ü
X D, K ü
ü
X A, W ü
X A, W ü
A, B, E, Y ü ü
X D, K ü
X D, K ü
X D, K ü
X H, I, J ü
ü
X D, K ü
X G
X D, K ü
X L ü
X D, K ü
X D, K ü
X D, K ü
om polypropylene tubes in mass-selective analysis. Journal of the American
ü Society for Mass Spectrometry, 16(3), 417-421, doi:10.1016/j.jasms.2004.11.020.
ü
X D, K ü
X D, K ü
X A, L ü ü
X D, K ü
B, E, Y ü
ü
X D, K ü
X D, K ü
X D, K ü
tamination in liquid chromatography/mass spectrometry. Journal ofüthe American Society for Mass Spectrometry, 17(5), 652-656, doi:10.1016/j.jasms.2006.01.008.
X H, I, J ü
ü
ü
X L ü
X D, K ü
X E ü
X D, K ü
X D, K ü
Y ü
ü
X D, K ü
X D, K ü
X D, K ü
X K
X D, K ü
X D, K ü
ü
X D, K ü
in matrix-assisted
X laser desorption/ionization time-of-flight mass spectrometry.
ü Rapid Commun Mass Spectrom, 16(18), 1714-1722, doi:10.1002/rcm.775.
X D, K ü
X G, K
X D, K ü
X L ü
X D, K ü
X D, K ü
odifiers with a comment on the Finnigan TSQ-700 electrospray inletü
system. Journal of the American Society for Mass Spectrometry, 6(12), 1226-1231, doi:10.1016/1044-0305(95)0
X K
X D, K ü
in matrix-assisted
X L ü ü
X D, K ü
X K
X K
X D, K ü
ü
X D, K ü
ü
X D, K ü
X D, K ü
X M ü
in matrix-assisted
X D, K ü
ü
X L ü
X D, K ü
X D, K ü
X D, K ü
ü ü
ü
X D, K ü
X E
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X L ü
X D, K ü
X E
X D, K ü
X D, K ü
X D, K ü
X L ü ü
X E
X G
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X L ü
X G
X D, K ü
X D, K ü
X D, K ü
odifiers with a comment on the Finnigan TSQ-700 electrospray inletü
system. Journal of the American Society for Mass Spectrometry, 6(12), 1226-1231, doi:10.1016/1044-0305(95)0
X D, K ü
X D, K ü
X D, K ü
X D, K ü
ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X E
X G
X G, K
X D, K ü
X G, K
X D, K ü
X E
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X A, K ü
X D, K ü
X D, K ü
X E
X E, G, K
X G, K
X D, K ü
X G, K
in matrix-assisted
X D, K ü
X D, K ü
X H, I, J ü
X E, G, K
X H, I, J ü
X D, K ü
X G, K
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X H, I, J ü
X D, K ü
X D, K ü
X H, I, J ü
X G, K
X G, K
X D, K ü
X D, K ü
X H, I, J ü
X D, K ü
X D, K ü
X J
X H, I, J ü
X E
X E, G, K
X D, K ü
ü
X G, K
X D, K ü
X E
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X E
X D, K ü
X D, K ü
X M ü
X G, K
X G, K
in matrix-assisted
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X E
X D, K ü
X D, K ü
X D, K ü
X E
ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X E
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X E, G, K
X D, K ü
X G, K
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X H, I, J ü
X E
X D, K ü
X D, K ü
X D, K ü
X E
X E
X E
X D, K ü
X D, K ü
X G, K
X E
X D, K ü
X E
X G, K
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X E, G, K
X E, G, K
X D, K ü
X H, I, J ü
X E
X G, K
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X H, I, J ü
X G, K
X G, K
X H, I, J ü
X D, K ü
X H, I, J ü
X E, G, K
X D, K ü
X E
X G, K
X E
X D, K ü
X H, I, J ü
X G, K
X D, K ü
X D, K ü
X G, K
X D, K ü
X D, K ü
X D, K ü
X G, K
X G, K
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X G, K
X G, K ü
X D, K ü
X D, K ü
X G, K
X D, K ü
X G, K
X D, K ü
X D, K ü
X D, K ü
X D, K ü
X G, K
X G, K
X D, K ü
X D, K ü
X E, J
X E
X D, K ü
X D, K ü
X E
X G, K
X D, K ü
X G, K
X D, K ü
X G, K
X D, K ü
X D, K ü
X D, K ü
X E, G, K
X G, K
X D, K ü
X J
X E, G, K
X E, G, K
X D, K ü
X G, K
X E
X J
X E, G, K
X G, K
X D, K ü
X G, K
X D, K ü
X D, K ü
X E
X D, K ü
X G, K
X G, K
X G, K
X D, K ü
X D, K ü
X E
X G, K
X H, I, J ü
X E ü
X J
X G, K
X G, K
X D, K ü
X D, K ü
X J
X D, K ü
X E
X G, K
X D, K ü
X E
X E
X G, K
X E
X G, K
X E, G, K
X E
X G, K
X E
X D, K ü
X D, K ü
X D, K ü
X E
X E
X G, K
X E, G, K
X E
X D, K ü
X E, G, K
X G, K
X G, K
X E
X E
X G, K
X G, K
X G, K
X D, K ü
X E
X D, K ü
X G, K
X D, K ü
X E
X E
X D, K ü
X E
X E, G, K
X G, K
X G, K
X E
X E
X E, G, K
X G
X D, K ü
X D, K ü
X E, G
X D, K ü
X E, G
X E
X E
X E, G
X D, K ü
X E
X G, K
X E
X E
X G
X D, K ü
X D, K ü
X J
X D, K ü
X G
X G
X D, K ü
X G
X E
X E
X E
X G
X G
X E
X D, K ü
X G
X D, K ü
X D, K ü
X E, G
X E, G
X E
X E
X D, K ü
X G
X G
X E
X J
X E, G
X G
X G
X D, K ü
X D, K ü
X D, K ü
X G
X G
X D, K ü
X E
X D, K ü
X D, K ü
X D, K ü
X E, G
X E
X D, K ü
X E, G
X D, K ü
X D, K ü
X E
X D, K ü
X D, K ü
X J
X G
X E
X D, K ü
X D, K ü
X D, K ü
X E, G
X D, K ü
X G
X J
X D, K ü
X D, K ü
X G
X D, K ü
X D, K ü
X E, G
X G
X E, G
X E, G
X G
X D, K ü
X D, K ü
X D, K ü
X G
X D, K ü
X G
X E, G
X D, K ü
X D, K ü
X J
X G
X D, K ü
X D, K ü
X E, G
X E
X E
X D, K ü
X D, K ü
X E
X D, K ü
X E
X G
X E
X E
X D, K ü
X D, K ü
X E, J
X J
X E, K
X G
X J
X G
X E
X E
X E
X E
X K
X E
X G
X E
X E
X G, K
X J
X G, K
X G, K
X J
X G, K
X G, K
X G, K
X G, K
X G, K
X E
X G
X G
X G, K
X G, K
X G, K
X G
X G, K
X G, K
X J
X G, K
X G, K
X G, K
X E
X G, K
X G, K
X G
X G, K
X G
X G, K
X G
X G
X E, G
X G, K
X G, K
X J
X J
X J
X E
X G
X E
X J
X J
X J
X J
X J
X E
X J
X J
X J
X E
X J
X J
X E
X E
X E
X J
X G
X J
X E
X J
X G
X E
X J
X E
adapted from supplementary Data:
Keller, B.O.; Sui, J.; Young, A.B.; Whittal, R.M. Interferences and contaminants encountered in modern mass spectrometry.
Analytica Chimica Acta (Review/tutorial, Special Issue on Mass Spectrometry), 2008.
List of potential interference- or contaminant ions in modern mass spectrometry, negative mode
Monoisotopic ion mass Formula for M or subunit or

Ion type
(singly charged) sequence
26.00362 f- CN CN-
44.99820 [M-H]- HCOOH (HCOO)-
59.01385 [M-H]- CH3COOH (CH3CO2)-
69 (CF3CO2Na)-
78.95906 [M-H3O]- H3PO4 PO3-
79.95737 [M-H2O]- H2SO4 SO3-
94.98084 [M-H]- CH3SO3H CH3SO3-
96.96011 [M-H]- H2SO4 HSO4-
96.96962 [M-H]- H3PO4 H2PO4-
112.98559 [M-H]- CF3COOH
112.98563 [M2+Na-2H]- HCOOH
126.90502 A -
I
127 (CF3CO2Na)-
141.01970 C4H5O2F3
162.98240 [M-H]- CF3CF2COOH
212.07507 [M-H]- C10H15NO2S
223.02780 C6H6O2F6
226.97845 [M2-H] -
CF3COOH (CF3CO2Na)-
248.96040 [M2+Na-2H] -
CF3COOH (CF3CO2Na)-
255.23295 [M-H] - C16H32O2
281.24860 [M-H]- C18H34O2
283.26425 [M-H]- C18H36O2
305.03450 C8H7O2F9
316.73910 [ CuI+I]
63 -
CuI
318.73729 [ CuI+I]
65 -
CuI
387.04210 C10H8O2F12
469.04300 C12H9O2F15
551.03400 C14H10O2F18
rn mass spectrometry.
s spectrometry, negative mode
Possible origin and other comments References
Fragment from acetonitrile A,F

Formic acid, FA (anion), Formate A,F
Acetic Acid, Ac (anion), Acetate A,F
sodium trifluoracetate, TFA A
Phosphoric acid (phosphate, anion) also from oligonucleotides or phosphopeptides A,F
Sulfuric acid (sulfate, anion) also from other sulfated materials A,F
Methanesulfuric acid (methanesulfonate, anion) A,F
Sulfuric acid (sulfate, anion) A,F
Phosphoric acid (phosphate, anion) also from oligonucleotides or phosphopeptides A,F
Trifluoroacetic acid, TFA (anion) Common LC buf A,F
Formic acid, dimer, FA (anion) F
Iodine anion (Iodide) V
sodium trifluoracetate, TFA
Acetate adducts of a fluorinated polymer (PTFE). ; From lithium grease used on 1100 LC pump modules.
Pentafluoropropionic acid, Perfluoropropionic acid E
n-butyl benzenesulfonamide A, K
Trifluoroacetic acid, TFA (anion) A
Trifluoroacetic acid, TFA, sodiated (anion) A
Palmitic acid (carboxylate anion) C16:0 K
Oleic acid (carboxylate anion) C18:1 K
Stearic acid (carboxylate anion) 18:0 K
Copper catalyst iodide adduct K
Copper catalyst iodide adduct K
Waters MaConDa Agilent
http://www.maconda.bham.ac.uk/index.php
ü ü
ü ü
ü ü
ü
ü ü
ü ü
ü ü
ü
ü ü
ü ü
ü
ü
ü
ü
ü
ü
ü
ü ü
ü ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
REPEATING UNITS, positive mode
Observed Formula for M or subunit Compound ID

Mass diff.
Masses or sequence or species
14.01565 [CH2]
15.99492 O
18.01057 H2O
28.03130 [C2H4]
32.02622 [CH3OH]
41.02655 [CH3CN]
42.04695 [C3H6]
44.02622 [C2H4O]
49.99681 [CF2]
53.00323 NH4Cl
56.06260 [C4H8]
57.95862 NaCl
58.04187 [C3H6O]
63.00000 NH4Cl
63.03203 [CHOONH4]
67.98742 [NaHCO2]
67.98742 [CHOONa]
72.03953 OH
73.93256 KCl
74.01879 [O-Si(CH3)2]
77.0477 NH4Ac
78.01394 [C2H6OS]
82.00307 [NaCH3CO2]
84.05159 [C2D6OS]
106.90509 107Ag
108.90476 109Ag
113.9929 CF3COOH
121.9383 [NaClO4]
135.97481 NaCF3CO2
162.05283 [C6H10O5]
226.16813 [C12H22N2O2]
259.80992 CsI
288.1371 [CH3(CH2)11OSO3Na]
ESI Pos
Observed
Mass diff.
Masses PTFE
104.9919 82.0022 C2HF3Na
186.9941 82.0027 C4H2F6Na
268.9968 82.0028 C6H3F9Na
350.9996 82.0016 C8H4F12Na
433.0012 82.0001 C10H5F15Na
515.0013 81.9856 C12H6F18Na
596.9869 81.9930 C14H7F21Na
678.9799 81.9935 C16H8F24Na
760.9734 82.0039 C18H9F27Na
842.9773 81.9971 C20H10F30Na
924.9744 C22H11F33Na
(M+H) Exact mass Phthalate

149.02332 C8H4O3 Pthalic Anhydride
195.0652 194.05736 C6H4(COOCH3)2 DMP
223.0965 222.08866 C6H4(COOC2H5)2 DEP
247.0965 246.08866 C6H4(COOCH2CH=CH2)2 DAP
251.1278 250.11996 C6H4(COO(CH2)2CH3)2 DPP
279.1591 278.15126 C6H4(COO(CH2)3CH3)2 DBP
279.1591 278.15126 C6H4(COOCH2CH(CH3)2) DIBP
305.1747 304.16691 CH3(CH2)3OOCC6H4COOC
BCP
307.1904 306.18256 C6H4(COO(CH2)4CH3)2 DNPP
331.1904 330.18256 C6H4(COOC6H11)2 DCP
313.1434 312.13561 CH3(CH2)3OOCC6H4COOCH
BBP
335.2217 334.21386 C6H4(COO(CH2)5CH3)2 DNHP
335.2217 334.21386 C6H4(COO(CH2)3CH(CH3 DIHxP
363.253 362.24516 C6H4(COO(CH2)4CH(CH3 DIHpP
363.253 362.24516 CH3(CH2)3OOCC6H4COO(CH
BDP
391.2843 390.27646 C6H4(COOCH2CH(C2H5)(CH
DEHP, DOP
391.2843 390.27646 C6H4(COO(CH2)7CH3)2 DNOP
391.2843 390.27646 C6H4(COO(CH2)5CH(CH3 DIOP
419.3156 418.30776 CH3(CH2)7OOCC6H4COO(CH
ODP
419.3156 418.30776 C6H4(COO(CH2)6CH(CH3 DINP
447.3469 446.33906 C6H4(COO(CH2)7CH(CH3 DIDP
475.3782 474.37036 C6H4(COO(CH2)10CH3)2 DUP
475.3782 474.37036 C6H4(COO(CH2)8CH(CH3 DIUP
531.4408 530.43296 C6H4(COO(CH2)12CH3)2 DTDP
531.4408 530.43296 C6H4(COO(CH2)10CH(CH DIUP
Observed in ESI pPolysiloxane
sisweb.com mass diff. (Si(CH3)2O)n [O-Si(CH3)2-]n
75.02607 [(Si [CH3]2 O)1 + H]+
149.04486 74.01879 [(Si [CH3]2 O)2 + H]+
223.06366 74.01879 [(Si [CH3]2 O)3 + H]+
297.08245 74.01879 [(Si [CH3]2 O)4 + H]+
371.10124 74.01879 [(Si [CH3]2 O)5 + H]+
445.12003 74.01879 [(Si [CH3]2 O)6 + H]+
519.13883 74.018793 [(Si [CH3]2 O)7 + H]+
593.15762 74.018793 [(Si [CH3]2 O)8 + H]+
667.17641 74.018793 [(Si [CH3]2 O)9 + H]+
741.19521 74.018793 [(Si [CH3]2 O)10 + H]+
388.12779 [(Si [CH3]2 O)5 + H + NH3]+ +17 Da ammonium adducts

462.146583 74.01879 [(Si [CH3]2 O)6 + H + NH3]+ +17 Da ammonium adducts
355.06994 [(Si [CH3]2 O)5 + H]+ -16 Da loss of methane

429.08873 74.01879 [(Si [CH3]2 O)6 + H] +
-16 Da loss of methane
503.10753 74.01879 [(Si [CH3]2 O)7 + H] +
577.12632 74.01879 [(Si [CH3]2 O)8 + H] +
651.14511 74.01879 [(Si [CH3]2 O)9 + H] +
725.16391 74.01879 [(Si [CH3]2 O)10 + H]+ -16 Da loss of methane
+59 series
+59
453.30000 Contamination
679.50000 226.20000 Contamination
905.70000 226.20000 Contamination
Peak Clusters at +21, -17, -35, -52
+21
-17
-35
-52
Iron-Acetate clusters 538, 555 and 534

538.00000 Fe3O(CH3COO)6(L)x
555.00000
534.00000
REPEATING UNITS, negative mode
Observed Formula for M or subunit Compound ID

Mass difference
Masses or sequence or species
14.01565 -[CH2]-,
15.99492 O,
18.01057 H2O,
28.03130 -[C2H4]-,
49.99681 -[CF2]-,
67.98742 NaHCO2,
74.01879 -[O-Si(CH3)2]-,
82.00307 NaCH3CO2,
113.99286 CF3COOH,
121.93828 NaClO4,
135.97481 NaCF3CO2,
288.13713 C12H25SO4Na,
ESI Neg Acetate adducts of a fluorinated polymer (PTFE). From lithium grease used on 1100 LC pump modules.
141.0197 82.0081 C4H5O2F3
223.0278 82.0067 C6H6O2F6
305.0345 82.0076 C8H7O2F9
387.0421 82.0009 C10H8O2F12
469.043 81.991 C12H9O2F15
551.034 C14H10O2F18
Origin mode +/-
Alkane chains, waxes, fatty acids, methylation +

Oxidation +
Water clusters +/-
Natural alkane chains such as fatty acids +
Methanol clusters +
Acetonitrile clusters +
Propyl repeating units, propylation +
Polyethylene glycol, PEG, and related components such as Tritons and Tween buffers; Possible polymer contamina +
From perfluoro compounds +
Ammonium chloride adducts (NH4Cl) salt adducts/clusters +
Butyl repeating units, butylation +
NaCl, sodium chloride clusters (distinguishable from PPG by Cl Isotope pattern) +
Polypropylene glycol and related compounds, PPG, and related compounds +
Salts
Ammonium formate adducts/clusters +
Sodium formate clusters
Sodium formate adducts/clusters +/-
Replacement of OH by OSi(CH3)3; -OH replacement with -OSi(CH 3)3,(=[C3H8Si]), trimethylsiloxane, endcapping reagent+
KCl adducts (distinguishable by Cl isotope pattern) +
Polysiloxane, silicone rubber polymer (typical series at m/z's 355, 429, 503, 593, 667, 741, 815); Si(CH3)2O (fro +/-
Ammonium acetate salts (CH3COONH4) +
DMSO adducts/clusters, dimethylsulfoxide solvent +
Sodium acetate clusters +/-
Deuterated DMSO adducts/clusters, NMR solvent
107
Ag, silver clusters in MALDI analysis of non-polar polymers, together with 109Ag (~1:1)
109
Ag, silver clusters in MALDI analysis of non-polar polymers, togethre with 107Ag ( ~1:1)
TFA (trifluoroacetic acid) adducts (CF3COOH) -
Sodium perchlorate adducts (NaClO4) -
Sodium TFA (trifluoroacetic acid) adducts (CF3COONa) +/-
Polysaccharides (C6H10O5) +
Cyclic oligomers from polyamide 66 (series observed with m/z 453, 679, 905); Nylon HPLC solvent filters can pro +
Cesium iodide clusters, used as calibration
SDS (sodium dodecylsulfate) adducts (CH3(CH2)11OSO3Na) -
Sodium adducts of a fluorinated polymer (PTFE). From lithium grease used on 1100 LC pump modules.
fragment ion originating from phthalate esters

Phthalates Plastics.(Nalgene bottles, tubing) Rinse plasticware with isopropal alcohol. Minimize use of low-dens
Plasticizers – Tygon tubing, solvents like methanol, and nitrogen generators.
alic Anhydride
Dimethyl phthalate
Diethyl phthalate
Diallyl phthalate
Di-n-propyl phthalate
Di-n-butyl phthalate
Diisobutyl phthalate
Butyl cyclohexyl phthalate
Di-n-pentyl phthalate
Dicyclohexyl phthalate
Butyl benzyl phthalate
Di-n-hexyl phthalate
Diisohexyl phthalate
Diisoheptyl phthalate
Butyl decyl phthalate
Di(2-ethylhexyl) phthalate ubiquitous plasticiser bis(2-ethylhexyl) ph
Di(n-octyl) phthalate
Diisooctyl phthalate
n-Octyl n-decyl phthalate
Diisononyl phthalate
Diisodecyl phthalate
Diundecyl phthalate
Diisoundecyl phthalate
Ditridecyl phthalate
Diisotridecyl phthalate
Polydimethylcyclosiloxanes, widespread compound in industrial products, e.g. deodorants. They are ubiquitously +17 Da ammo
Polysiloxane, followed by m/z 388 388.12779

7 Da ammonium adducts
Da loss of methane
Da loss of methane
Da loss of methane
Da loss of methane
Da loss of methane
Da loss of methane
Polymers of +59 might be iron in some form, presumably leaching from the steel in acid. We saw a lot of that before we eliminated as much metal as possi
Nylon HPLC solvent filters can produce nylon (6,6monomer) peaks at masses of 226 Da a dimer 452, trimer 678 and tetramer 905 Da. The contaminant is
+21 is sodium
-17, -35, -52 are various losses of ammonia and water (if you look at the -17 ion you will probably see a small amount of the -18, as well).
Mobile phases with acetic acid can react with iron in the LC/MS system to produce Iron-acetate clusters (as established by Ijames, Dutky, and Fales: J Am
533.88 could be a chromium cluster similar to the iron 537.88. Stainless steel in the system contains both iron and chromium. Potential sources in the ESI
Origin
-[CH2]-, alkane chains, waxes, fatty acids, methylation

O, oxidation
H2O, water clusters
-[C2H4]-, natural alkane chains such as fatty acids
-[CF2]-, from perfluoro compounds
NaHCO2, sodium formate clusters
-[O-Si(CH3)2]-, polysiloxane, silicone rubber polymer
NaCH3CO2, sodium acetate clusters
CF3COOH, trifluoroacetic acid, TFA adducts/clusters
NaClO4, sodium perchlorate adducts/clusters
NaCF3CO2, sodium trifluoroacetate clusters
C12H25SO4Na, sodium dodecylsulfate (SDS), adducts/clusters
olymer (PTFE). From lithium grease used on 1100 LC pump modules.

Leiden NewObjecti
Reference(s) Waters
Univ.
Agilent
ve
http://www.waters.com/webassets/cms/support/docs/bkgrnd_ion_ms
Commonhttp://www.newobjective.com/downloads
LC/MS Contaminants - CIGS
+14n F ü
+15n F ü
+18n F ü ü
+28n F ü
+32n F ü ü
+41n F ü ü
+42n F ü
+44n D, F ü ü ü
+50n F ü ü
+53n F ü ü
+56n F ü
+58n F ü ü
+58n D, F ü ü
ü
+63n F ü
F ü
+68n F ü
+72n F ü ü
+74n F ü ü
+74n F, E, L ü ü
+77n ü ü
+78n F ü ü
+82n F ü ü
F
U
U
+114n ü ü
+122n ü
+136n F ü ü
+162n F ü ü
+226n M ü
V
+288n ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ubiquitous plasticiser bis(2-ethylhexyl) phthalate ü ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
ü
355.06994 ü ü ü
429.08873 ü ü ü
503.10753 ü
577.12632 ü
651.14511 ü
725.16391 ü
ore we eliminated as much metal as possible. We also saw +59 adducts onto larger, acidic peptides.
and tetramer 905 Da. The contaminant is very hard to get rid off since it binds very well to C18.
mount of the -18, as well).
blished by Ijames, Dutky, and Fales: J Am Soc Mass Spec 6 1226 1995.) The general formula is Fe3O(CH3COO)6(L)x where L is a ligand from the mobile phase (water o
nd chromium. Potential sources in the ESI probe could be the ESI spray needle or the with the metal needle kit. This is not common try replacing the needle.
Reference(s)
F
F
F
F
F
F
F
F
F
F, E
F
F
a ligand from the mobile phase (water or organic component, acetonitrile solvent or water. 538 could be 6 acetates with no additional ligand. The 555 presumably has add
try replacing the needle.

The 555 presumably has additional water.
Adducts, losses and replacements
Mass difference ±
0.98402
1.00000 (M+1)
1.99566
2.01565
4.95540
7.00467
8.96578
13.97927
14.01565
14.01565
15.97394
15.97716
15.99492
17.026549
17.026549
17.96611
17.99058
18.00000 (M+18)
18.01057
18.99458
20.92933
21.98194
23.00000 (M+23)
24.99525
27.01090
27.99492
28.00615
28.03130
29.97418
29.99799
31.97207
31.98983
33.00000 (M+33)
33.02146
33.96103
33.98772
37.95588
37.98916
39.00000 (M+39)
40.03130
42.00000 (M+42)
42.01057
42.04695
43.00581
43.94948
43.98983
45.94744
47.96699
52.91526
54.91322
56.06260
58.00548
58.04187
61.91560
63.91355
63.96190
63.99829
64.00000 (M+64)
77.91051
79.00000 (M+79)
79.90847
79.95682
83.00000 (M+83)
91.93562
97.96738
97.97690
100.90140
109.90173
125.89665
146.05791
162.05283
164.06848
176.03209
180.06339
194.04266
203.07937
206.05791
221.08994
289.07324
291.09542
305.06816
307.08381
309.10598
324.10565
342.11622
484.17101
546.18666
d replacements
Origin
OH ↔ NH2, e.g. de-amidiation, CHNO compounds

(M+H)+
F ↔ OH, halogen exchange with hydroxy group (typically -F + OH)
± 2H, opening or forming of double bond
Na+↔ NH4+, salt adduct
F ↔ CN, halogen exchange with cyano group
Cl ↔ CN, halogen exchange with cyano group
O ↔ 2H, e.g. Oxidation follwed by H2O elimination
± CH2, alkane chains, waxes, fatty acids, methylation
-[C3H6ON] ↔ -[C2H4ON], acrylamide versus iodoacetamide in cysteine alkylation (gels)
Na+↔ K+, salt adduct
S ↔ O, sulfur compounds
± O, e.g. oxidation/reduction
± NH3, ammonium adduct/neutral ammonium loss
NH4+↔ H+, salt adduct
Cl ↔ OH, halogen exchange with hydroxy group (typically -Cl + OH)
F ↔ H, halogen exchange
(M+NH4)+
± H2O, water addition/loss
CN ↔ COOH, nitrile compounds
K+↔ NH4+, salt adduct
Na+↔ H+, salt adduct
(M+Na)+
CN ↔ H, nitrile compounds
± HCN, nitrile compounds
± CO
- 2N, nitrogen loss, e.g. azido compounds (N2)
± C2H4, natural alkane chains such as fatty acids
NO2 ↔ NH2, nitro compounds
-NO, nitroso compounds
± S, sulfur compounds
± 2O, oxygen loss
(M+CH3OH+H)+
- NH2OH, loss from hydroxamic acids
Cl ↔ H, halogen exchange
± H2S, sulfur compounds
K+↔ H+, salt adduct
2CN ↔ 2COOH, nitrile compounds
(M+K)+
+(C3H6O - H2O), acetone condensation after dehydration
(M+ACN+H)+
± COCH2
± C3H6, propylation
± CONH (wrong calc. in ref.)
79
Br ↔ Cl, halogen exchange (typically -Br +Cl)
± CO2
81
Br ↔ Cl, halogen exchange (typically -Br +Cl)
± SO, sulfur compounds
79
Br ↔ CN, halogen exchange with cyano group
Br ↔ CN, halogen exchange with cyano group
81
± C4H8, butylation
± CO2CH2
+C3H6O, acetone condensation
Br ↔ OH, halogen exchange with hydroxy group (typically -Br + OH)
79
Br ↔ OH, halogen exchange with hydroxy group (typically -Br + OH)

81
± SO2, sulfur compounds

-CH3SOH, specific loss from singly oxidized methionine residues
(M+ACN+Na)+
Br ↔ H, halogen exchange
79
(M+DMSO+H)+
Br ↔ H, halogen exchange
81
± SO3, sulfur compounds

(M+2ACN+H)+
I ↔ Cl, halogen exchange (typically -I +Cl)
± H2SO4, sulfur compounds
± H3PO4, phosphorous compounds
I ↔ CN, halogen exchange with cyano group
I ↔ OH, halogen exchange with hydroxy group (typically -I + OH)
I ↔ H, halogen exchange
± [Deoxy-Hexose-H2O, C6O4H10], e.g. Fucose
± [Hexose-H2O, C6O5H10], e.g. Glucose, Galactose, Mannose, Fructose
± [Deoxy-Hexose-H2O, C6O5H12], e.g. Fucose
± [Glucuronic acid-H2O, C6O6H8]
± [Hexose, C6O6H12], e.g. Glucose, Galactose, Mannose, Fructose
± [Glucuronic acid, C6O7H10]
± [HexNAc-H2O, C8O5NH13], N-acetylhexoseamine
+ sinapic acid - H2O, (C11H12O5-H2O), MALDI-matrix for proteins, possible photo- or condensation adduct
± [HexNAc, C8O6NH15], N-acetylhexoseamine
± [Glutathione-H2O, C10O5N3SH15]
± [Neu5Ac-H2O, C11O8NH17], N-acetylneuraminic acid, sialic acid, NANA
± [Glutathione+O-H2O, C10O6N3SH15]
± [Glutathione, C10O6N3SH17]
± [Neu5Ac, C11O9NH19], N-acetylneuraminic acid, sialic acid, NANA
± [Sucrose-H2O, C12O10H20]
± [Sucrose, C12O11H22]
+Tetraphenyl-tetramethyl-trisiloxane, (C28H32O2Si3), ( from silicon-based diffusion pump oil (DC7040, Dow corning)
+Pentaphenyl-trimethyl-trisiloxane, (C33H34O2Si3), ( from silicon-based diffusion pump oil (DC7050, Dow corning)
Leiden
Reference(s) Waters NewObjective
Univ.
F ü
ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
T ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
ü ü
F ü
F ü
F ü
F ü
ü ü
F ü
F ü
Z ü
Z ü
F ü
F ü
F ü
F ü
F ü
ü
F ü
F ü
F ü
F ü
F ü
ü ü
F ü
ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
F ü
T ü
ü
F ü
ü
F ü
F ü
ü
F ü
F ü
F ü
F ü
F ü
F ü
S ü
F ü
S ü
F ü
F ü
F ü
S ü
R ü
S ü
F ü
S ü
F ü
F ü
S ü
F ü
F ü
P ü
P ü
M.W.
Solvents Abbreviation Formula M.W.
deuterated
Acetic acid - C2H4O2 60.0 64.0
Acetone - C3 H6 O 58.0 64.0
Acetonitrile ACN C2 H3 N 41.0 44.0
Benzene - C6 H6 78.0 84.0
Butanone (2-) - C4 H8 O 72.1 80.1
Carbondisulfide - CS2 75.9 75.9
Chloroform - CHCl3 117.9 118.9
Dibutylphthalate (Phthalic acid dibutyl ester) - C16H22O4 278.2 -
Dichloromethane DCM CH2Cl2 83.9 86.0
Diethylenglycoldimethylether (Diglyme) - C6H14O3 134.1 148.2
Diethylether - C4H10O 74.1 84.1
Diisopropylether - C6H14O 102.1 116.2
Dimethoxyethane (1,2 -) = Glykoldimethylether DME C4H10O2 90.1 100.1
Dimethylformamide DMF C3H7NO 73.1 80.1
Dimethylsulfoxide DMSO C2H6OS 78.0 84.1
Dioxan (1,4-) - C4H8O2 88.1 96.1
Ethanol EtOH C2 H6 O 46.0 52.1
Ethylacetate (Acetic acid ethyl ester) EtAc C4H8O2 88.1 96.1
Formic acid - CH2O2 46.0 48.0
Glycerol - C3H8O3 92.0 -
Hexamethyl-phosphoric acid triamide HMPA C6H18N3OP 179.1 197.2
Hexane - C6H14 86.1 100.2
Isopropanol (2-propanol) - C3 H8 O 60.1 68.1
Jonol (2,6-Di-(tert-butyl)-4-methylphenol) stab. - C15H24O 220.2 -
Methanol MeOH CH4O 32.0 36.0
Propanol - C3 H8 O 60.1 68.1
Pyridine - C5 H5 N 79.0 84.1
Sulfur - S8 255.8 255.8
Tetrachlorocarbon - CCl4 151.9 151.9
Tetrachloroethylene - C2Cl4 163.9 163.9
Tetrahydrofuran THF C4 H8 O 72.1 80.1
Tetramethylsilane TMS C4H12Si 88.1 -
Toluene - C7 H8 92.1 100.1
Trichloroethylene - C2HCl3 129.9 130.9
Trifluoroacetic acid TFA C2F3O2H 114.0 115.0
Triethylamine TEA C6H15N 101.1 -
Tripropylamine TPA C9H21N 143.2 -
Xylene - C8H10 106.1 116.1
All info on this sheet are from ionsource:
ionsource.com http://ionsource.com/
Abbreviatio Compositio Monosaccharide

Monosaccharide n Generic n Mass
- - - - Monoisotopic Average
- - - - - -
Galactose Gal Hex C6O6H12 180.0634 180.2
Mannose Man Hex C6O6H12 180.0634 180.2
Fucose Fuc dHex C6O5H12 164.0685 164.2
Sialic Acid NANA - C11O9NH19 309.106 309.3
N-Acetlygalactoseamine GalNAc HexNAc C8O6NH15 221.0899 221.2
N-Acetlyglucoseamine GlcNAc HexNAc C8O6NH15 221.0899 221.2
Compositio
Sugar n 1+ 2+ 3+ 4+
dHexose C6O4H10 146.1 73 48.7 36.5
Hexose C6O5H10 162.1 81 54 40.4
HexNAc C8O5NH13 203.2 101.6 67.7 50.8
NANA C11O8NH17 291.3 145.6 97.1 72.8
HexNac+Hex C14O10NH23 365.3 182.6 121.8 91.3
Monosaccharide Mass and Low Mass MS/MS (CID) Carbohydrate Marker Ions
Monosaccharide / Monoisotopic mass Low Mass CID

Disaccharide Composition Intact Residue Marker Ions
Hexose, Hex
(Galactose, Mannose) C6O6H12 180.0634 162.0528 163
Deoxy-Hexose, dHex
(Fucose) C6O5H12 164.0685 146.0579 147
N-acetylhexoseamine, HexNAc
(N-acetylglucoseamine,
N-acetylgalactoseamine) C8O6NH15 221.0899 203.0794 204
N-acetylneuraminic
acid, Neu5Ac, NANA
(sialic acid) C11O9NH19 309.106 291.0954 292/274/256
Hex-HexNAc C14O11NH25 383.1428 365.1322 366
Hex3HexNac2
(Common N-linked Core) C46O35N2H76 910.3278 892.3172 -
Reference: (1) Conboy, J. J. and Henion, J. D., The determination of glycopeptides by liquid chromatography/mass spectrometry with collision-induced dissociation, JASMS, 3, 804,1992. (2) Hud
di-
Enter the
# of residues mono average C
Sialic Acid 2 582.1908 582.52 22
Galactose 2 324.1056 324.28 12
N-Acetylglucosamine 4 812.3176 812.76 32
Mannose 3 486.1584 486.42 18
Fucose 1 146.0579 146.14 6

mass 2350.8303 2352.12 Glycan -> 90
Elemental
Composition
Glyco Peptide Mass Calculation

Peptide Mass Resulting GlycoPeptide Mass
mono average mono average
Enter Peptide Mass 0 0 2350.8303 2352.12
tri-
Enter the
Sialic Acid 3 873.2862 873.78 33
Galactose 3 486.1584 486.42 18
Mannose 3 486.1584 486.42 18
Fucose 1 146.0579 146.14 6

mass 3007.0579 3008.71 Glycan -> 115
Elemental
Composition

tetra-
Enter the
Sialic Acid 4 1164.3816 1165.04 44
Galactose 4 648.2112 648.56 24
Mannose 3 486.1584 486.42 18
Fucose 1 146.0579 146.14 6

mass 3663.2855 3665.30 Glycan -> 140
Elemental
Composition

man7
Enter the
Sialic Acid 0 0 0 0
Galactose 0 0 0 0
Mannose 7 1134.3696 1134.98 42
Fucose 1 146.0579 146.14 6

mass 1686.5863 1687.50 Glycan -> 64
Elemental
Composition

hybrid-
Enter the
Sialic Acid 1 291.0954 291.26 11
Galactose 1 162.0528 162.14 6
Mannose 6 972.3168 972.84 36
Fucose 1 146.0579 146.14 6

mass 2180.7611 2181.95 Glycan -> 83
Elemental
Composition

Core
Enter the
Sialic Acid 0 0 0 0
Galactose 0 0 0 0
Mannose 3 486.1584 486.42 18
Fucose 0 0 0 0
mass 892.3172 892.80 Glycan -> 34
Elemental
Composition

Monosaccharide Residue Mass
(-H 20)
Monoisotopic Average
- -
162.0528 162.1 ü
162.0528 162.1 ü
146.0579 146.1 ü
291.0954 291.3 ü
203.0794 203.2 ü Fuc Gal Man
203.0794 203.2 ü
N-linked:
All N-linked carbohydrates are linked through
N-Acetylglucosamine and the amino acid asparagine
as shown in Figure 1. The N-linked amino acid
5+ consensus sequence is Asn-any AA- Ser or Thr.
29.2 The middle amino acid can not be proline (Pro).
32.4
40.6
58.2
73.1
"O-Linked "
-
Most O-linked carbohydrate covalent attachments
to proteins involve a linkage between the
monosaccharide N- Acetylgalactosamine and the
amino acids serine or threonine. Currently there is
not an O-linked amino acid consensus sequence.
sion-induced dissociation, JASMS, 3, 804,1992. (2) Huddleston, M. J., Bean, M. F., Carr, S. A., Collisional fragmentation of glycopeptides by electrospray ionization LC/MS and LC/MS/MS. Methods for selective det
Elemental Composition
O N H mono average C O
16 2 34 C11O8NH1 291.0954 291.26 11 8
10 0 20 C6O5H10 162.0528 162.14 6 5
20 4 52 C8O5NH13 203.0794 203.19 8 5
15 0 30 C6O5H10 162.0528 162.14 6 5
4 0 10 C6O4H10 146.0579 146.14 6 4

65 6 146
24 3 51 C11O8NH1 291.0954 291.26 11 8
15 0 30 C6O5H10 162.0528 162.14 6 5
25 5 65 C8O5NH13 203.0794 203.19 8 5
15 0 30 C6O5H10 162.0528 162.14 6 5
4 0 10 C6O4H10 146.0579 146.14 6 4

83 8 186
32 4 68 C11O8NH1 291.0954 291.26 11 8
20 0 40 C6O5H10 162.0528 162.14 6 5
30 6 78 C8O5NH13 203.0794 203.19 8 5
15 0 30 C6O5H10 162.0528 162.14 6 5
4 0 10 C6O4H10 146.0579 146.14 6 4

101 10 226
0 0 0 C11O8NH1 291.0954 291.26 11 8
0 0 0 C6O5H10 162.0528 162.14 6 5
10 2 26 C8O5NH13 203.0794 203.19 8 5
35 0 70 C6O5H10 162.0528 162.14 6 5
4 0 10 C6O4H10 146.0579 146.14 6 4

49 2 106
8 1 17 C11O8NH1 291.0954 291.26 11 8
5 0 10 C6O5H10 162.0528 162.14 6 5
15 3 39 C8O5NH13 203.0794 203.19 8 5
30 0 60 C6O5H10 162.0528 162.14 6 5
4 0 10 C6O4H10 146.0579 146.14 6 4

62 4 136
0 0 0 C11O8NH1 291.0954 291.26 11 8
0 0 0 C6O5H10 162.0528 162.14 6 5
10 2 26 C8O5NH13 203.0794 203.19 8 5
15 0 30 C6O5H10 162.0528 162.14 6 5
0 0 0 C6O4H10 146.0579 146.14 6 4

25 2 56
NANA GalNAc GlcNAc
S and LC/MS/MS. Methods for selective detection of glycopeptides in protein digests, Anal. Chem., 65, 877, 1993.
N H
1 17
0 10
1 13
0 10
0 10
N H
1 17
0 10
1 13
0 10
0 10
N H
1 17
0 10
1 13
0 10
0 10
N H
1 17
0 10
1 13
0 10
0 10
N H
1 17
0 10
1 13
0 10
0 10
N H
1 17
0 10
1 13
0 10
0 10
Element Abbr. atomic masses *) # of atoms
Carbon-12 C-12 12.000000 1

Carbon-13 C-13 13.003355 0
Hydrogen H 1.007825 4
Deuterium D 2.014101 0
Oxygen O 15.994915 0
Oxygen-18 O-18 17.999160 0
Nitrogen-14 N-14 14.003074 0
Nitrogen-15 N-15 15.000109 0
Sulfur-32 S-32 31.972071 0
Sulfur-34 S-34 33.967867 0
Phosphorus P 30.973762 0
Silicium Si 27.976927 0
Sodium Na 22.989769 0
Potassium K 38.963706 0
Chlorine-35 Cl-35 34.968853 0
Chlorine-37 Cl-37 36.965903 0
Bromine-79 Br-79 78.918337 0
Bromine 81 Br-81 80.916291 0
Iodine Iodine 126.904473 0
Fluorine F 18.998403 0
Iron-54 Fe-54 53.939611 0
Iron-56 Fe-56 55.934938 0
Lithium-6 Li-6 6.015123 0
Lithium-7 Li-7 7.016005 0
Boron-10 B-10 10.012937 0
Boron-11 B-11 11.009305 0
Copper-63 Cu-63 62.929601 0
Copper-65 Cu-65 64.927794 0
Silver-107 Ag-107 106.905094 0
Silver-109 Ag-109 108.904756 0
Tin-120 Sn-120 119.902199 0
Cesium Cs-133 132.905450 0
Proton H+ 1.007276 0
Electron e- 0.000549 0
monoisotopic mass (exact) 16.031300 (theoretical)
Measured value 16.000000
Mass error in mDa 31.300000
Mass error in ppm 1952.430558
*) atomic masses adopted from the National Institute of Standarts and Technology (NIST)
(http://physics.nist.gov/PhysRefData/Compositions/index.html)
http://www.nist.gov/pml/data/comp.cfm
Isotope
1 H 1
D 2
T 3
2 He 3
4
3 Li 6
7
4 Be 9
5 B 10
11
6 C 12
13
14
7 N 14
15
8 O 16
17
18
9 F 19
10 Ne 20
21
22
11 Na 23
12 Mg 24
25
26
13 Al 27
14 Si 28
29
30
15 P 31
16 S 32
33
34
36
17 Cl 35
37
18 Ar 36
38
40
19 K 39
40
41
20 Ca 40
42
43
44
46
48
21 Sc 45
22 Ti 46
47
48
49
50
23 V 50
51
24 Cr 50
52
53
54
25 Mn 55
26 Fe 54
56
57
58
27 Co 59
28 Ni 58
60
61
62
64
29 Cu 63
65
30 Zn 64
66
67
68
70
31 Ga 69
71
32 Ge 70
72
73
74
76
33 As 75
34 Se 74
76
77
78
80
82
35 Br 79
81
36 Kr 78
80
82
83
84
86
37 Rb 85
87
38 Sr 84
86
87
88
39 Y 89
40 Zr 90
91
92
94
96
41 Nb 93
42 Mo 92
94
95
96
97
98
100
43 Tc 97
98
99
44 Ru 96
98
99
100
101
102
104
45 Rh 103
46 Pd 102
104
105
106
108
110
47 Ag 107
109
48 Cd 106
108
110
111
112
113
114
116
49 In 113
115
50 Sn 112
114
115
116
117
118
119
120
122
124
51 Sb 121
123
52 Te 120
122
123
124
125
126
128
130
53 I 127
54 Xe 124
126
128
129
130
131
132
134
136
55 Cs 133
56 Ba 130
132
134
135
136
137
138
57 La 138
139
58 Ce 136
138
140
142
59 Pr 141
60 Nd 142
143
144
145
146
148
150
61 Pm 145
147
62 Sm 144
147
148
149
150
152
154
63 Eu 151
153
64 Gd 152
154
155
156
157
158
160
65 Tb 159
66 Dy 156
158
160
161
162
163
164
67 Ho 165
68 Er 162
164
166
167
168
170
69 Tm 169
70 Yb 168
170
171
172
173
174
176
71 Lu 175
176
72 Hf 174
176
177
178
179
180
73 Ta 180
181
74 W 180
182
183
184
186
75 Re 185
187
76 Os 184
186
187
188
189
190
192
77 Ir 191
193
78 Pt 190
192
194
195
196
198
79 Au 197
80 Hg 196
198
199
200
201
202
204
81 Tl 203
205
82 Pb 204
206
207
208
83 Bi 209
84 Po 209
210
85 At 210
211
86 Rn 211
220
222
87 Fr 223
88 Ra 223
224
226
228
89 Ac 227
90 Th 230
232
91 Pa 231
92 U 233
234
235
236
238
93 Np 236
237
94 Pu 238
239
240
241
242
244
95 Am 241
243
96 Cm 243
244
245
246
247
248
97 Bk 247
249
98 Cf 249
250
251
252
99 Es 252
100 Fm 257
101 Md 258
260
102 No 259
103 Lr 262
104 Rf 265
105 Db 268
106 Sg 271
107 Bh 272
108 Hs 270
109 Mt 276
110 Ds 281
111 Rg 280
112 Cn 285
113 Uut 284
114 Uuq 289
115 Uup 288
116 Uuh 293
117 Uus 292
118 Uuo 294

Abbr. element mono mass
element avg mass
C-12
C-13
H amino acid
D alanine
O arginine
O-18 asparagine
N-14 aspartic acid
N-15 cysteine
S-32 glutamic acid
S-34 glutamine
P glycine
Si histidine
Na isoleucine
K leucine
Cl-35 lysing
Cl-37 methionine
Br-79 phenylalanine
Br-81 proline
Iodine serine
F threonine
Fe-54 tryptophan
Fe-56 tyrosine
Li-6 valine
Li-7 ornithine
B-10
B-11
Cu-63 Reference: http://www.unimod.org/masses.html
Cu-65 2009-04-16 Jimmy Eng, UW Proteomics Resource
Ag-107
Ag-109
Sn-120
Cs-133
H+
e-
Relative Isotopic Standard Notes
Atomic Mass Composition Atomic Weight
1.007 825 032 07(10) 0.999 885(70) 1.007 94(7) g,m,r,b,w

2.014 101 777 8(4) 0.000 115(70)
3.016 049 2777(25)
3.016 029 3191(26) 0.000 001 34(3) 4.002 602(2) g,r,a

4.002 603 254 15(6) 0.999 998 66(3)
6.015 122 795(16) 0.0759(4) 6.941(2) g,m,r,c,i

7.016 004 55(8) 0.9241(4)
9.012 182 2(4) 1.0000 9.012 182(3)
10.012 937 0(4) 0.199(7) 10.811(7) g,m,r

11.009 305 4(4) 0.801(7)
12.000 000 0(0) 0.9893(8) 12.0107(8) g,r

13.003 354 8378(10) 0.0107(8)
14.003 241 989(4)
14.003 074 004 8(6) 0.996 36(20) 14.0067(2) g,r,a,d

15.000 108 898 2(7) 0.003 64(20)
15.994 914 619 56(16) 0.997 57(16) 15.9994(3) g,r,e,w

16.999 131 70(12) 0.000 38(1)
17.999 161 0(7) 0.002 05(14)
18.998 403 22(7) 1.0000 18.998 403 2(5)
19.992 440 1754(19) 0.9048(3) 20.1797(6) g,m,a

20.993 846 68(4) 0.0027(1)
21.991 385 114(19) 0.0925(3)
22.989 769 2809(29) 1.0000 22.989 769 28(2)
23.985 041 700(14) 0.7899(4) 24.3050(6)

24.985 836 92(3) 0.1000(1)
25.982 592 929(30) 0.1101(3)
26.981 538 63(12) 1.0000 26.981 538 6(8)
27.976 926 5325(19) 0.922 23(19) 28.0855(3) r

28.976 494 700(22) 0.046 85(8)
29.973 770 17(3) 0.030 92(11)
30.973 761 63(20) 1.0000 30.973 762(2)
31.972 071 00(15) 0.9499(26) 32.065(5) g,r

32.971 458 76(15) 0.0075(2)
33.967 866 90(12) 0.0425(24)
35.967 080 76(20) 0.0001(1)
34.968 852 68(4) 0.7576(10) 35.453(2) m

36.965 902 59(5) 0.2424(10)
35.967 545 106(29) 0.003 365(30) 39.948(1) g,r,a

37.962 732 4(4) 0.000 632(5)
39.962 383 1225(29) 0.996 003(30)
38.963 706 68(20) 0.932 581(44) 39.0983(1) g
39.963 998 48(21) 0.000 117(1)
40.961 825 76(21) 0.067 302(44)
39.962 590 98(22) 0.969 41(156) 40.078(4) g,f

41.958 618 01(27) 0.006 47(23)
42.958 766 6(3) 0.001 35(10)
43.955 481 8(4) 0.020 86(110)
45.953 6926(24) 0.000 04(3)
47.952 534(4) 0.001 87(21)
44.955 911 9(9) 1.0000 44.955 912(6)
45.952 631 6(9) 0.0825(3) 47.867(1)

46.951 763 1(9) 0.0744(2)
47.947 946 3(9) 0.7372(3)
48.947 870 0(9) 0.0541(2)
49.944 791 2(9) 0.0518(2)
49.947 1585(11) 0.002 50(4) 50.9415(1)

50.943 9595(11) 0.997 50(4)
49.946 0442(11) 0.043 45(13) 51.9961(6)

51.940 507 5(8) 0.837 89(18)
52.940 649 4(8) 0.095 01(17)
53.938 880 4(8) 0.023 65(7)
54.938 045 1(7) 1.0000 54.938 045(5)
53.939 610 5(7) 0.058 45(35) 55.845(2)

55.934 937 5(7) 0.917 54(36)
56.935 394 0(7) 0.021 19(10)
57.933 275 6(8) 0.002 82(4)
58.933 195 0(7) 1.0000 58.933 195(5)

57.935 342 9(7) 0.680 769(89) 58.6934(4)
59.930 786 4(7) 0.262 231(77)
60.931 056 0(7) 0.011 399(6)
61.928 345 1(6) 0.036 345(17)
63.927 966 0(7) 0.009 256(9)
62.929 597 5(6) 0.6915(15) 63.546(3) r

64.927 789 5(7) 0.3085(15)
63.929 142 2(7) 0.482 68(321) 65.38(2)

65.926 0334(10) 0.279 75(77)
66.927 1273(10) 0.041 02(21)
67.924 8442(10) 0.190 24(123)
69.925 3193(21) 0.006 31(9)
68.925 5736(13) 0.601 08(9) 69.723(1)

70.924 7013(11) 0.398 92(9)
69.924 2474(11) 0.2038(18) 72.64(1)

71.922 0758(18) 0.2731(26)
72.923 4589(18) 0.0776(8)
73.921 1778(18) 0.3672(15)
75.921 4026(18) 0.0783(7)
74.921 5965(20) 1.0000 74.921 60(2)
73.922 4764(18) 0.0089(4) 78.96(3)

75.919 2136(18) 0.0937(29)
76.919 9140(18) 0.0763(16)
77.917 3091(18) 0.2377(28)
79.916 5213(21) 0.4961(41)
81.916 6994(22) 0.0873(22)
78.918 3371(22) 0.5069(7) 79.904(1)

80.916 2906(21) 0.4931(7)
77.920 3648(12) 0.003 55(3) 83.798(2) g,m,a

79.916 3790(16) 0.022 86(10)
81.913 4836(19) 0.115 93(31)
82.914 136(3) 0.115 00(19)
83.911 507(3) 0.569 87(15)
85.910 610 73(11) 0.172 79(41)
84.911 789 738(12) 0.7217(2) 85.4678(3) g

86.909 180 527(13) 0.2783(2)
83.913 425(3) 0.0056(1) 87.62(1) g,r,f

85.909 2602(12) 0.0986(1)
86.908 8771(12) 0.0700(1)
87.905 6121(12) 0.8258(1)
88.905 8483(27) 1.0000 88.905 85(2)
89.904 7044(25) 0.5145(40) 91.224(2) g

90.905 6458(25) 0.1122(5)
91.905 0408(25) 0.1715(8)
93.906 3152(26) 0.1738(28)
95.908 2734(30) 0.0280(9)
92.906 3781(26) 1.0000 92.906 38(2)
91.906 811(4) 0.1477(31) 95.96(2) g

93.905 0883(21) 0.0923(10)
94.905 8421(21) 0.1590(9)
95.904 6795(21) 0.1668(1)
96.906 0215(21) 0.0956(5)
97.905 4082(21) 0.2419(26)
99.907 477(6) 0.0967(20)
96.906 365(5) [98]
97.907 216(4)
98.906 2547(21)
95.907 598(8) 0.0554(14) 101.07(2) g

97.905 287(7) 0.0187(3)
98.905 9393(22) 0.1276(14)
99.904 2195(22) 0.1260(7)
100.905 5821(22) 0.1706(2)
101.904 3493(22) 0.3155(14)
103.905 433(3) 0.1862(27)
102.905 504(3) 1.0000 102.905 50(2)
101.905 609(3) 0.0102(1) 106.42(1) g

103.904 036(4) 0.1114(8)
104.905 085(4) 0.2233(8)
105.903 486(4) 0.2733(3)
107.903 892(4) 0.2646(9)
109.905 153(12) 0.1172(9)
106.905 097(5) 0.518 39(8) 107.8682(2) g

108.904 752(3) 0.481 61(8)
105.906 459(6) 0.0125(6) 112.411(8) g

107.904 184(6) 0.0089(3)
109.903 0021(29) 0.1249(18)
110.904 1781(29) 0.1280(12)
111.902 7578(29) 0.2413(21)
112.904 4017(29) 0.1222(12)
113.903 3585(29) 0.2873(42)
115.904 756(3) 0.0749(18)
112.904 058(3) 0.0429(5) 114.818(3)

114.903 878(5) 0.9571(5)
111.904 818(5) 0.0097(1) 118.710(7) g,e
113.902 779(3) 0.0066(1)
114.903 342(3) 0.0034(1)
115.901 741(3) 0.1454(9)
116.902 952(3) 0.0768(7)
117.901 603(3) 0.2422(9)
118.903 308(3) 0.0859(4)
119.902 1947(27) 0.3258(9)
121.903 4390(29) 0.0463(3)
123.905 2739(15) 0.0579(5)
120.903 8157(24) 0.5721(5) 121.760(1) g

122.904 2140(22) 0.4279(5)
119.904 020(10) 0.0009(1) 127.60(3) g,h

121.903 0439(16) 0.0255(12)
122.904 2700(16) 0.0089(3)
123.902 8179(16) 0.0474(14)
124.904 4307(16) 0.0707(15)
125.903 3117(16) 0.1884(25)
127.904 4631(19) 0.3174(8)
129.906 2244(21) 0.3408(62)
126.904 473(4) 1.0000 126.904 47(3)
123.905 8930(20) 0.000 952(3) 131.293(6) g,m,a

125.904 274(7) 0.000 890(2)
127.903 5313(15) 0.019 102(8)
128.904 779 4(8) 0.264 006(82)
129.903 508 0(8) 0.040 710(13)
130.905 0824(10) 0.212 324(30)
131.904 1535(10) 0.269 086(33)
133.905 394 5(9) 0.104 357(21)
135.907 219(8) 0.088 573(44)
132.905 451 933(24) 1.0000 132.905 451 9(2)

129.906 3208(30) 0.001 06(1) 137.327(7)
131.905 0613(11) 0.001 01(1)
133.904 508 4(4) 0.024 17(18)
134.905 688 6(4) 0.065 92(12)
135.904 575 9(4) 0.078 54(24)
136.905 827 4(5) 0.112 32(24)
137.905 247 2(5) 0.716 98(42)
137.907 112(4) 0.000 90(1) 138.905 47(7) g

138.906 3533(26) 0.999 10(1)
135.907 172(14) 0.001 85(2) 140.116(1) g,f

137.905 991(11) 0.002 51(2)
139.905 4387(26) 0.884 50(51)
141.909 244(3) 0.111 14(51)
140.907 6528(26) 1.0000 140.907 65(2)
141.907 7233(25) 0.272(5) 144.242(3) g,f

142.909 8143(25) 0.122(2)
143.910 0873(25) 0.238(3)
144.912 5736(25) 0.083(1)
145.913 1169(25) 0.172(3)
147.916 893(3) 0.057(1)
149.920 891(3) 0.056(2)
144.912 749(3) [145]
146.915 1385(26)
143.911 999(3) 0.0307(7) 150.36(2) g

146.914 8979(26) 0.1499(18)
147.914 8227(26) 0.1124(10)
148.917 1847(26) 0.1382(7)
149.917 2755(26) 0.0738(1)
151.919 7324(27) 0.2675(16)
153.922 2093(27) 0.2275(29)
150.919 8502(26) 0.4781(6) 151.964(1) g
152.921 2303(26) 0.5219(6)
151.919 7910(27) 0.0020(1) 157.25(3) g

153.920 8656(27) 0.0218(3)
154.922 6220(27) 0.1480(12)
155.922 1227(27) 0.2047(9)
156.923 9601(27) 0.1565(2)
157.924 1039(27) 0.2484(7)
159.927 0541(27) 0.2186(19)
158.925 3468(27) 1.0000 158.925 35(2)
155.924 283(7) 0.000 56(3) 162.500(1) g

157.924 409(4) 0.000 95(3)
159.925 1975(27) 0.023 29(18)
160.926 9334(27) 0.188 89(42)
161.926 7984(27) 0.254 75(36)
162.928 7312(27) 0.248 96(42)
163.929 1748(27) 0.282 60(54)
164.930 3221(27) 1.0000 164.930 32(2)
161.928 778(4) 0.001 39(5) 167.259(3) g

163.929 200(3) 0.016 01(3)
165.930 2931(27) 0.335 03(36)
166.932 0482(27) 0.228 69(9)
167.932 3702(27) 0.269 78(18)
169.935 4643(30) 0.149 10(36)
168.934 2133(27) 1.0000 168.934 21(2)
167.933 897(5) 0.0013(1) 173.054(5) g

169.934 7618(26) 0.0304(15)
170.936 3258(26) 0.1428(57)
171.936 3815(26) 0.2183(67)
172.938 2108(26) 0.1613(27)
173.938 8621(26) 0.3183(92)
175.942 5717(28) 0.1276(41)
174.940 7718(23) 0.9741(2) 174.9668(1) g

175.942 6863(23) 0.0259(2)
173.940 046(3) 0.0016(1) 178.49(2) f

175.941 4086(24) 0.0526(7)
176.943 2207(23) 0.1860(9)
177.943 6988(23) 0.2728(7)
178.945 8161(23) 0.1362(2)
179.946 5500(23) 0.3508(16)
179.947 4648(24) 0.000 12(2) 180.947 88(2)

180.947 9958(19) 0.999 88(2)
179.946 704(4) 0.0012(1) 183.84(1)

181.948 204 2(9) 0.2650(16)
182.950 223 0(9) 0.1431(4)
183.950 931 2(9) 0.3064(2)
185.954 3641(19) 0.2843(19)
184.952 9550(13) 0.3740(2) 186.207(1)

186.955 7531(15) 0.6260(2)
183.952 4891(14) 0.0002(1) 190.23(3) g,f

185.953 8382(15) 0.0159(3)
186.955 7505(15) 0.0196(2)
187.955 8382(15) 0.1324(8)
188.958 1475(16) 0.1615(5)
189.958 4470(16) 0.2626(2)
191.961 4807(27) 0.4078(19)
190.960 5940(18) 0.373(2) 192.217(3)

192.962 9264(18) 0.627(2)
189.959 932(6) 0.000 14(1) 195.084(9)

191.961 0380(27) 0.007 82(7)
193.962 680 3(9) 0.329 67(99)
194.964 791 1(9) 0.338 32(10)
195.964 951 5(9) 0.252 42(41)
197.967 893(3) 0.071 63(55)
196.966 568 7(6) 1.0000 196.966 569(4)
195.965 833(3) 0.0015(1) 200.59(2)

197.966 769 0(4) 0.0997(20)
198.968 279 9(4) 0.1687(22)
199.968 326 0(4) 0.2310(19)
200.970 302 3(6) 0.1318(9)
201.970 643 0(6) 0.2986(26)
203.973 493 9(4) 0.0687(15)
202.972 3442(14) 0.2952(1) 204.3833(2)

204.974 4275(14) 0.7048(1)
203.973 0436(13) 0.014(1) 207.2(1) g,r,f

205.974 4653(13) 0.241(1)
206.975 8969(13) 0.221(1)
207.976 6521(13) 0.524(1)
208.980 3987(16) 1.0000 208.980 40(1)
208.982 4304(20) [209]
209.982 8737(13)
209.987 148(8) [210]
210.987 4963(30)
210.990 601(7) [222]
220.011 3940(24)
222.017 5777(25)
223.019 7359(26) [223]
223.018 5022(27) [226]
224.020 2118(24)
226.025 4098(25)
228.031 0703(26)
227.027 7521(26) [227]
230.033 1338(19)
232.038 0553(21) 1.0000 232.038 06(2) g
231.035 8840(24) 1.0000 231.035 88(2)
233.039 6352(29)
234.040 9521(20) 0.000 054(5) 238.028 91(3) g,m,c
235.043 9299(20) 0.007 204(6)
236.045 5680(20)
238.050 7882(20) 0.992 742(10)
236.046 570(50) [237]
237.048 1734(20)
238.049 5599(20) [244]
239.052 1634(20)
240.053 8135(20)
241.056 8515(20)
242.058 7426(20)
244.064 204(5)
241.056 8291(20) [243]
243.061 3811(25)
243.061 3891(22) [247]
244.062 7526(20)
245.065 4912(22)
246.067 2237(22)
247.070 354(5)
248.072 349(5)
247.070 307(6) [247]
249.074 9867(28)
249.074 8535(24) [251]
250.076 4061(22)
251.079 587(5)
252.081 626(5)
252.082 980(50) [252]
257.095 105(7) [257]
258.098 431(5) [258]
260.103 65(34)#
259.101 03(11)# [259]
262.109 63(22)# [262]
265.116 70(46)# [265]
268.125 45(57)# [268]
271.133 47(70)# [271]
272.138 03(65)# [272]
270.134 65(31)# [270]
276.151 16(73)# [276]
281.162 06(78)# [281]
280.164 47(80)# [280]
285.174 11(78)# [285]
284.178 08(86)# [284]
289.187 28(79)# [289]
288.192 49(92)# [288]
[293]
292.207 55(101)# [292]
[294]
12.0000 1.0078 14.0031 15.9949 31.9721 30.9738
12.0107 1.0079 14.0067 15.9994 32.0650 30.9738
code c h n o s p calculated avg mass

calculated mono mass
A 3 5 1 1 0 71.07790 71.03711
R 6 12 4 1 0 156.18568 156.10111
N 4 6 2 2 0 114.10264 114.04293
D 4 5 1 3 0 115.08740 115.02694
C 3 5 1 1 1 103.14290 103.00918
E 5 7 1 3 0 129.11398 129.04259
Q 5 8 2 2 0 128.12922 128.05858
G 2 3 1 1 0 57.05132 57.02146
H 6 7 3 1 0 137.13928 137.05891
I 6 11 1 1 0 113.15764 113.08406
L 6 11 1 1 0 113.15764 113.08406
K 6 12 2 1 0 128.17228 128.09496
M 5 9 1 1 1 131.19606 131.04048
F 9 9 1 1 0 147.17386 147.06841
P 5 7 1 1 0 97.11518 97.05276
S 3 5 1 2 0 87.07730 87.03203
T 4 7 1 2 0 101.10388 101.04768
W 11 10 2 1 0 186.20990 186.07931
Y 9 9 1 2 0 163.17326 163.06333
V 5 9 1 1 0 99.13106 99.06841
O 5 12 2 2 0 132.16098 132.08988
ww.unimod.org/masses.html
Eng, UW Proteomics Resource
ated mono mass
UNIMOD http://www.unimod.org
last updated: 7/14/2011
Accession # PSI-MS Name Interim name
View 765 Met-loss

View 676 Trp->Gly
View 313 Lys-loss -K
View 1224 Trp->Ala
View 1239 Tyr->Gly
View 646 Arg->Gly
View 673 Trp->Ser
View 400 Tyr->Dha DehydroalaY
View 1237 Tyr->Ala
View 1093 Phe->Gly
View 766 Met-loss+Acetyl
View 1232 Trp->Pro
View 1235 Trp->Val
View 1189 Arg->Ala
View 1234 Trp->Thr
View 674 Trp->Cys
View 1117 His->Gly
View 679 Tyr->Ser
View 1090 Phe->Ala
View 1147 Met->Gly
View 677 Trp->Xle
View 1231 Trp->Asn
View 564 Glu->Gly
View 1135 Lys->Gly
View 1225 Trp->Asp
View 1181 Gln->Gly
View 636 Arg->Ser
View 1113 His->Ala
View 1242 Tyr->Pro
View 1246 Tyr->Val
View 1245 Tyr->Thr
View 683 Tyr->Cys
View 566 Phe->Ser
View 1142 Met->Ala
View 639 Arg->Pro
View 1233 Trp->Gln
View 556 Asp->Gly
View 560 Glu->Ala
View 822 Gly-loss+Amide
View 1229 Trp->Lys
View 1131 Lys->Ala
View 1226 Trp->Glu
View 1193 Arg->Val
View 1159 Asn->Gly
View 1177 Gln->Ala
View 1129 Xle->Gly
View 638 Arg->Thr
View 1230 Trp->Met
View 644 Arg->Cys
View 1121 His->Ser
View 1098 Phe->Pro
View 1248 Tyr->Xle
View 680 Tyr->Asn
View 1228 Trp->His
View 682 Tyr->Asp
View 11 Met->Hsl Hse_lact
View 526 Dethiomethyl Dethiomethyl
View 570 Phe->Val
View 1101 Phe->Thr
View 140 a-type-ion a-type_Ion
View 552 Cys->Gly
View 567 Phe->Cys
View 1207 Thr->Gly
View 1152 Met->Ser
View 553 Asp->Ala
View 344 Arg->GluSA Argglutamicsealde
View 645 Arg->Xle
View 1155 Asn->Ala
View 1192 Arg->Asn
View 1125 Xle->Ala
View 672 Val->Gly
View 372 Arg->Orn Arg2Orn
View 1086 Glu->Ser
View 1190 Arg->Asp
View 1138 Lys->Ser
View 1184 Gln->Ser
View 1170 Pro->Gly
View 580 His->Pro
View 1227 Trp->Phe
View 1123 His->Val
View 1122 His->Thr
View 1243 Tyr->Gln
View 1240 Tyr->Lys
View 1114 His->Cys
View 1238 Tyr->Glu
View 368 Cys->Dha DehydroalaC
View 1150 Met->Pro
View 568 Phe->Xle
View 1097 Phe->Asn
View 382 Cys->PyruvicAcidpyruvicC
View 1091 Phe->Asp
View 1241 Tyr->Met
View 1084 Glu->Pro
View 615 Met->Val
View 1055 Cys->Ala
View 1137 Lys->Pro
View 630 Gln->Pro
View 360 Pro->Pyrrolidino Pyrrolidinone
View 657 Ser->Gly
View 659 Thr->Ala
View 10 Met->Hse HSe
View 610 Met->Thr
View 675 Trp->Arg
View 565 Glu->Val
View 1139 Lys->Val
View 1186 Gln->Val
View 642 Arg->Gln
View 667 Val->Ala
View 1143 Met->Cys
View 640 Arg->Lys
View 369 Pro->PyrrolidoneOxPro
View 1075 Asp->Ser
View 1087 Glu->Thr
View 1191 Arg->Glu
View 594 Lys->Thr
View 616 Asn->Ser
View 1185 Gln->Thr
View 601 Xle->Ser
View 1078 Glu->Cys
View 624 Pro->Ala
View 681 Tyr->His
View 1132 Lys->Cys
View 643 Arg->Met
View 1178 Gln->Cys
View 585 His->Xle
View 348 His->Asn His2Asn
View 1236 Trp->Tyr
View 349 His->Asp His2Asp
View 899 Met->Hpg
View 641 Arg->His
View 1099 Phe->Gln
View 1095 Phe->Lys
View 1092 Phe->Glu
View 23 Dehydrated Phospho+PL
View 27 Glu->pyro-Glu Pyro_glu
View 402 Cys->Oxoalanine oxoalanine
View 1072 Asp->Pro
View 614 Met->Xle
View 28 Gln->pyro-Glu Pyro-glu
View 385 Ammonia-loss N-oxobutanoic
View 1149 Met->Asn
View 1161 Asn->Pro
View 604 Xle->Pro
View 1096 Phe->Met
View 1144 Met->Asp
View 447 Deoxy semialdehyde
View 648 Ser->Ala
View 678 Tyr->Phe
View 548 Cys->Ser
View 559 Asp->Val
View 1081 Glu->Xle
View 403 Ser->LacticAcid lactic
View 600 Lys->Xle
View 991 ISD_z+2_ion
View 1083 Glu->Asn
View 635 Gln->Xle
View 1164 Asn->Val
View 595 Lys->Asn
View 544 Ala->Gly
View 562 Glu->Asp
View 605 Xle->Val
View 658 Thr->Ser
View 1183 Gln->Asn
View 1076 Asp->Thr
View 1133 Lys->Asp
View 1179 Gln->Asp
View 617 Asn->Thr
View 588 Xle->Thr
View 1220 Val->Ser
View 1067 Asp->Cys
View 1156 Asn->Cys
View 1126 Xle->Cys
View 623 Pro->Ser
View 1094 Phe->His
View 1195 Arg->Phe
View 582 His->Gln
View 1119 His->Lys
View 1115 His->Glu
View 1244 Tyr->Arg
View 1120 His->Met
View 1063 Cys->Pro
View 896 Met->Aha
View 662 Thr->Pro
View 1066 Cys->Val
View 1151 Met->Gln
View 613 Met->Lys
View 939 Cys->methylaminoAl
View 401 Didehydro didehydro
View 1217 Val->Pro
View 1145 Met->Glu
View 1210 Thr->Val
View 1065 Cys->Thr
View 1069 Asp->Xle
View 352 Lys->Allysine Lysaminoadipicseald
View 374 Dehydro Cystine
View 2 Amidated Amide
View 555 Asp->Asn
View 561 Glu->Gln
View 622 Asn->Xle
View 563 Glu->Lys
View 597 Lys->Gln
View 631 Gln->Lys
View 596 Lys->Glu
View 589 Xle->Asn
View 7 Deamidated Deamidation
View 621 Asn->Asp
View 632 Gln->Glu
View 994 Label:15N(1)
View 1127 Xle->Asp
View 1203 Thr->Cys
View 1221 Val->Thr
View 1082 Glu->Met
View 258 Label:18O(1) O18_STY
View 1174 Pro->Val
View 598 Lys->Met
View 1182 Gln->Met
View 170 Delta:H(1)O(-1)1 GN18Olabeling
View 366 Deamidated:18ODeamidation_O18
View 262 Label:2H(3) D3_Label
View 1213 Val->Cys
View 351 Trp->Kynurenin kynurenin
View 627 Pro->Thr
View 193 Label:18O(2) double_O18
View 862 Label:13C(1)2H(3)
View 481 Label:2H(4) Lys4
View 772 Label:13C(5) 13C5
View 1166 Pro->Cys
View 950 Cation:Li
View 268 Label:13C(5)15N(13C5-15N1
View 1148 Met->His
View 1194 Arg->Tyr
View 695 Label:13C(6)15N(Label:13C(6)15N(1)
View 259 Label:13C(6)15N(13C6-15N2
View 1080 Glu->His
View 1136 Lys->His
View 633 Gln->His
View 1100 Phe->Arg
View 267 Label:13C(6)15N(13C6-15N4
View 1116 His->Phe
View 652 Ser->Pro
View 854 Label:13C(8)15N(2)
View 269 Label:13C(9)15N(13C9-15N1
View 1059 Cys->Xle
View 1062 Cys->Asn
View 944 Label:15N(2)2H(9)
View 940 Cys->ethylaminoAla
View 1009 Thiazolidine
View 1056 Cys->Asp
View 664 Thr->Xle
View 1202 Ser->Val
View 904 Phe->CamCys
View 660 Thr->Asn
View 337 Methylamine MethylamineST
View 1073 Asp->Gln
View 1070 Asp->Lys
View 359 Pro->pyro-Glu Pyroglutamic
View 288 Trp->Oxolactone oxolactone
View 1204 Thr->Asp
View 34 Methyl Methyl
View 558 Asp->Glu
View 571 Gly->Ala
View 650 Ser->Thr
View 671 Val->Xle
View 1162 Asn->Gln
View 618 Asn->Lys
View 381 Lys->Aminoadipi aminoadipic
View 607 Xle->Gln
View 1216 Val->Asn
View 528 Methyl+DeamidaMethyl+Deamidated
View 1157 Asn->Glu
View 342 Amino aminotyrosine
View 590 Xle->Lys
View 670 Val->Asp
View 1128 Xle->Glu
View 420 Carboxy->Thioca thiocarboxy
View 654 Ser->Cys
View 35 Oxidation Hydroxylation
View 540 Ala->Ser
View 569 Phe->Tyr
View 1071 Asp->Met
View 1146 Met->Phe
View 284 Methyl:2H(2) DeMet
View 629 Pro->Xle
View 1173 Pro->Asn
View 1160 Asn->Met
View 989 Ammonium
View 298 Methyl:2H(3) D3-Me-ester
View 696 Label:2H(9)13C( 13C6-15N2-D9
View 608 Xle->Met
View 1167 Pro->Asp
View 127 Fluoro Fphe
View 1079 Glu->Phe
View 329 Methyl:2H(3)13CMethyl-Heavy
View 906 Lys->MetOx
View 1134 Lys->Phe
View 1180 Gln->Phe
View 584 His->Arg
View 350 Trp->Hydroxykynhydroxykynurenin
View 885 Label:13C(1)2H(3)+O
View 956 Cation:Mg[II]
View 30 Cation:Na Sodiated
View 554 Asp->His
View 620 Asn->His
View 1247 Tyr->Trp
View 606 Xle->His
View 1004 Label:13C(6)15N(4)+
View 438 Cyano cyano
View 1064 Cys->Gln
View 611 Met->Arg
View 1060 Cys->Lys
View 581 His->Tyr
View 254 Delta:H(2)C(2) Acetald+26
View 543 Ala->Pro
View 1057 Cys->Glu
View 656 Ser->Xle
View 651 Ser->Asn
View 1209 Thr->Gln
View 661 Thr->Lys
View 926 ethylamino
View 1085 Glu->Arg
View 122 Formyl Formyl
View 1196 Ser->Asp
View 1205 Thr->Glu
View 599 Lys->Arg
View 36 Dimethyl di-Methylation
View 255 Delta:H(4)C(2) Acetald+28
View 280 Ethyl Ethyl
View 546 Ala->Val
View 1061 Cys->Met
View 634 Gln->Arg
View 1006 Label:13C(6)15N(4)+
View 275 Nitrosyl SNO
View 1218 Val->Gln
View 1215 Val->Lys
View 529 Delta:H(5)C(2) Delta:H(5)C(2)
View 931 EthylAmide
View 392 Quinone quinone
View 668 Val->Glu
View 637 Arg->Trp
View 663 Thr->Met
View 414 Hydroxymethyl hydroxymethyl
View 541 Ala->Thr
View 572 Gly->Ser
View 626 Pro->Gln
View 1171 Pro->Lys
View 903 Lys->CamCys
View 421 Sulfide persulfide
View 669 Val->Met
View 1044 Ala->Cys
View 425 Dioxidation dihydroxy
View 1168 Pro->Glu
View 1154 Met->Tyr
View 1068 Asp->Phe
View 199 Dimethyl:2H(4) CHD2
View 1158 Asn->Phe
View 905 Leu->MetOx
View 602 Xle->Phe
View 1172 Pro->Met
View 1089 Glu->Tyr
View 1058 Cys->His
View 986 Label:13C(6)+Dimeth
View 510 Dimethyl:2H(4)1 C13HD2
View 1141 Lys->Tyr
View 936 Chlorination
View 1188 Gln->Tyr
View 1208 Thr->His
View 987 Label:13C(6)15N(2)+
View 330 Dimethyl:2H(6)1 Dimethyl-Heavy
View 958 Propargylamine
View 951 Cation:Ca[II]
View 530 Cation:K Cation:K
View 1214 Val->His
View 207 Delta:H(2)C(3) Acrolein38
View 1005 Label:13C(6)15N(4)+
View 1102 Phe->Trp
View 26 Pyro-carbamidomPyro-cmC
View 860 G-H1
View 625 Pro->His
View 256 Delta:H(4)C(3) Propionald+40
View 1109 Gly->Pro
View 141 Amidine amidine
View 1201 Ser->Gln
View 1199 Ser->Lys
View 1074 Asp->Arg
View 1 Acetyl Acetyl
View 1197 Ser->Glu
View 52 Guanidinyl Guanidination
View 440 Amidino amidino
View 37 Trimethyl tri-Methylation
View 575 Gly->Val
View 1047 Ala->Xle
View 1163 Asn->Arg
View 5 Carbamyl Carbamyl
View 1050 Ala->Asn
View 609 Xle->Arg
View 734 Ethanolamine
View 299 Carboxy carboxyl
View 542 Ala->Asp
View 327 Delta:H(4)C(2)O( S-Eth
View 1200 Ser->Met
View 278 Ethanolyl EtOH
View 1111 Gly->Thr
View 547 Cys->Phe
View 354 Nitro Nitro
View 56 Acetyl:2H(3) Acetyl_heavy
View 39 Methylthio b-methylthiol
View 577 Gly->Cys
View 1206 Thr->Phe
View 834 Label:2H(4)+Acetyl
View 1007 Label:13C(6)15N(4)+
View 162 Delta:S(-1)Se(1) SeMet
View 345 Trioxidation Cysteic_acid
View 666 Val->Phe
View 835 Label:13C(6)+Acetyl
View 557 Asp->Tyr
View 619 Asn->Tyr
View 1124 His->Trp
View 1130 Xle->Tyr
View 1169 Pro->Phe
View 836 Label:13C(6)15N(2)+
View 1198 Ser->His
View 551 Cys->Arg
View 952 Cation:Fe[II]
View 750 trifluoro
View 319 Delta:H(2)C(3)O( MDA54
View 859 MG-H1
View 1153 Met->Trp
View 665 Thr->Arg
View 953 Cation:Ni[II]
View 58 Propionyl Propionyl_light
View 206 Delta:H(4)C(3)O( Acrolein56
View 518 Diethyl Diethylation
View 1105 Gly->Xle
View 4 CarbamidomethyCarbamidomethyl
View 1051 Ala->Gln
View 1108 Gly->Asn
View 1263 Gly
View 1219 Val->Arg
View 1088 Glu->Trp
View 1048 Ala->Lys
View 1140 Lys->Trp
View 6 Carboxymethyl Carboxymethyl
View 545 Ala->Glu
View 576 Gly->Asp
View 1187 Gln->Trp
View 977 Carbofuran
View 472 AEC-MAEC AEC-MAEC
View 59 Propionyl:13C(3) Propionyl_heavy
View 768 Methyl+Acetyl:2H(3)
View 628 Pro->Arg
View 445 Hydroxytrimethy trimethyl-OH
View 928 MercaptoEthanol
View 1049 Ala->Met
View 775 Carboxymethyl:13C(2
View 647 Ser->Phe
View 550 Cys->Tyr
View 954 Cation:Zn[II]
View 531 Cation:Cu[I] Cation:Cu
View 318 Delta:H(2)C(5) MDA62
View 1212 Thr->Tyr
View 792 AEC-MAEC:2H(4)
View 1223 Val->Tyr
View 1176 Pro->Tyr
View 1046 Ala->His
View 94 IMID IMID_light
View 520 Piperidine Piperidination
View 655 Ser->Arg
View 937 dichlorination
View 422 PyruvicAcidIminypyruv-iminyl
View 253 Crotonaldehyde Croton
View 24 Propionamide Propionamide
View 1110 Gly->Gln
View 1077 Asp->Trp
View 1041 Deoxyhypusine
View 1106 Gly->Lys
View 378 Carboxyethyl carboxyethyl
View 574 Gly->Glu
View 830 Dihydroxyimidazolidi
View 1165 Asn->Trp
View 95 IMID:2H(4) IMID_heavy
View 603 Xle->Trp
View 915 Ethoxyformyl
View 1107 Gly->Met
View 97 Propionamide:2HAcrylamide_heavy
View 200 Ethanedithiol EDT
View 303 DeStreak DeStreak
View 208 Delta:H(4)C(6) Acrolein76
View 653 Ser->Tyr
View 1045 Ala->Phe
View 340 Bromo bromo
View 728 Methylphosphonate
View 316 Dimethylpyrrole pyrrole
View 423 Delta:Se(1) selenyl
View 40 Sulfo Sulfation
View 21 Phospho Phospho
View 1104 Gly->His
View 837 Arg->Npo
View 549 Cys->Trp
View 1211 Thr->Trp
View 211 NEIAA NEIAA-d0
View 1052 Ala->Arg
View 801 Pentylamine
View 747 Malonyl
View 371 HMVK HMVK86
View 1222 Val->Trp
View 324 DTBP DTBP
View 1014 glycidamide
View 178 DAET ser_thr_DAET
View 379 Hypusine hypusine
View 126 Thioacyl DSP
View 185 Label:13C(9)+Ph 13C9_Phospho_Tyr
View 1175 Pro->Trp
View 1103 Gly->Phe
View 212 NEIAA:2H(5) NEIAA-d5
View 1054 Ala->Tyr
View 724 O-Methylphosphate
View 997 sulfo+amino
View 260 Thiophospho Thio-phospho
View 773 maleimide
View 1042 Acetyldeoxyhypusine
View 1028 Xlink:EGScleaved
View 649 Ser->Trp
View 17 NIPCAM NIPCAM
View 578 Gly->Arg
View 64 Succinyl Suc_anh_light
View 914 Methylmalonylation
View 1257 Ub-Br2
View 902 DimethylArsino
View 136 Benzoyl benzoyl
View 66 Succinyl:13C(4) Suc_anh+4C13
View 65 Succinyl:2H(4) Suc_anh+4H2
View 1008 SecCarbamidomethy
View 365 ICPL ICPL_light
View 697 NIC
View 31 Pyridylethyl S-pyridylethyl
View 955 Cation:Ag
View 1112 Gly->Tyr
View 1254 Saligenin
View 1000 AHA-Alkyne
View 723 O-Dimethylphosphat
View 726 O-Ethylphosphate
View 886 HydroxymethylOP
View 687 ICPL:2H(4) ICPL_medium
View 698 dNIC
View 435 Methylpyrroline me-pyrroline
View 314 Nmethylmaleimi NMM
View 364 ICPL:13C(6) ICPL_heavy
View 1017 DMPO
View 1043 Acetylhypusine
View 121 GlyGly GlyGly
View 1053 Ala->Trp
View 866 ICPL:13C(6)2H(4)
View 957 2-succinyl
View 959 Phosphopropargyl
View 488 DHP DHP
View 853 Label:2H(4)+GlyGly
View 312 Cysteinyl Cysteinyl
View 25 Pyridylacetyl pyridylacetyl
View 411 Phenylisocyanat PIC
View 736 DTT_C
View 729 O-Isopropylmethylp
View 923 Label:13C(4)15N(2)+
View 799 Label:13C(6)+GlyGly
View 264 PET PET
View 363 Isopropylphosph O-Isopropylphosphat
View 864 Label:13C(6)15N(2)+
View 456 Xlink:DMP DMP
View 394 GPIanchor GPI-anchor
View 412 Phenylisocyanated5-PIC
View 108 NethylmaleimideNEM
View 129 Iodo Iodination
View 764 DTT_C:2H(6)
View 426 Octanoyl octanoyl
View 29 SMA SMA
View 60 GIST-Quat Quat_0
View 476 TMAB TMAB-d0
View 450 Glu -Glu-
View 500 Nmethylmaleimi NMMhyd
View 573 Gly->Trp
View 1253 2-monomethylsuccin
View 776 NEM:2H(5)
View 61 GIST-Quat:2H(3) Quat_3
View 1022 Xlink:DST
View 186 HPG Arg1HPG
View 501 PyMIC PyMIC
View 1032 2-nitrobenzyl
View 272 CAF CAF
View 735 DTT_ST
View 725 O-Diethylphosphate
View 743 4-ONE+Delta:H(-2)O(
View 477 TMAB:2H(9) TMAB-d9
View 1018 ICDID
View 720 HNE-Delta:H(2)O
View 888 mTRAQ
View 1027 Xlink:DMP-de
View 525 CLIP_TRAQ_2
View 763 DTT_ST:2H(6)
View 320 NethylmaleimideNEMhyd
View 375 Diphthamide Diphthamide
View 949 3-deoxyglucosone
View 1262 2-dimethylsuccinyl
View 533 iTRAQ4plex115 iTRAQ115
View 214 iTRAQ4plex iTRAQ
View 889 mTRAQ:13C(3)15N(1
View 1019 ICDID:2H(6)
View 532 iTRAQ4plex114 iTRAQ114
View 293 CAMthiopropanoCAMthiopropanoyl
View 407 Hydroxycinnamylhydroxycinnamyl
View 295 dHex Fuc
View 408 Glycosyl glycosyl
View 978 BITC
View 851 cGMP+RMP-loss
View 172 NBS NBS-12C
View 975 Chlorpyrifos
View 419 Glycerophospho glycerophospho
View 721 4-ONE
View 455 Xlink:DMP-s DMP-s
View 449 Decanoyl decanoyl
View 285 SulfanilicAcid SA_light
View 534 Dibromo Dibromo
View 1020 Xlink:DSS
View 53 HNE HNE
View 335 HNE+Delta:H(2) redHNE
View 171 NBS:13C(6) NBS-13C
View 107 FormylMet +N-formyl-met
View 967 thioacylPA
View 898 pyrophospho
View 981 glucosone
View 286 SulfanilicAcid:13 SA_heavy
View 454 HexN HexN
View 41 Hex Hex
View 727 O-pinacolylmethylp
View 979 PEITC
View 362 Diisopropylphos O-Diisopropylphosph
View 1255 Cresylphosphate
View 302 Menadione Menadione-Q
View 194 AccQTag AccQTag
View 195 QAT QAT
View 767 Menadione-HQ
View 1033 SecNEM
View 1258 Ub-VME
View 1035 Thiadiazole
View 196 QAT:2H(3) QATd3
View 457 NDA NDA
View 54 Glucuronyl N-glucuronyl
View 1034 SecNEM:2H(5)
View 907 Galactosyl
View 276 AEBS AEBS
View 748 3sulfo
View 911 MTSL
View 197 EQAT EQAT
View 42 Lipoyl Lipoyl
View 198 EQAT:2H(5) EQATd5
View 301 Bromobimane Bromobimane
View 1023 Xlink:DTSSP
View 490 Hep Hep
View 1249 AHA-SS
View 1260 Ub-amide
View 1031 Biotin:Thermo-8831
View 396 GlycerylPE glycerylPE
View 941 DNPS
View 343 Argbiotinhydrazide
View 291 Delta:Hg(1) Hg
View 43 HexNAc HexNAc
View 825 DFDNB
View 44 Farnesyl Farnesylation
View 135 Myristoyl+Delta: myristoyl-4H
View 134 Myristoleyl myristoleylation
View 893 CarbamidomethylDT
View 894 CarboxymethylDTT
View 45 Myristoyl Myristoylation
View 751 TNBS
View 261 SPITC SPITC
View 762 IDEnT
View 176 BHT BHT
View 824 BMOE
View 376 Hydroxyfarnesyl hydroxyfarnesyl
View 464 SPITC:13C(6) SPITC_Heavy
View 739 TMT
View 89 Iminobiotin Im_biotin
View 738 TMT2plex
View 3 Biotin Biotin
View 105 ICAT-C ICAT_light
View 513 C8-QAT C8-QAT
View 910 Bacillosamine
View 46 PyridoxalPhosph Pyridoxal-phos
View 737 TMT6plex
View 514 PropylNAGthiazopropyl-NAG-thiazolin
View 139 Dansyl dansyl
View 498 BHTOH BHTOH
View 106 ICAT-C:13C(9) ICAT_heavy
View 431 Palmitoleyl palmitoleyl
View 1024 Xlink:SMCC
View 47 Palmitoyl Palmitoylation
View 361 Thrbiotinhydrazide
View 771 lapachenole
View 353 Lysbiotinhydrazide
View 429 PhosphoHex p-Man
View 1264 pupylation
View 1021 Xlink:EGS
View 130 Diiodo di-Iodination
View 744 NO_SMX_SEMD
View 1250 AHA-SS_CAM
View 684 BDMAPP
View 273 Xlink:SSD SSD_K
View 451 GluGlu -Glu-Glu-
View 357 probiotinhydrazide
View 433 Didehydroretinyl didehydroretinyl
View 848 Arg2PG
View 380 Retinylidene retinal
View 746 NO_SMX_SIMD
View 943 DimethylamineGMB
View 745 NO_SMX_SMCT
View 48 GeranylGeranyl Geranyl-geranyl
View 1256 CresylSaligeninPhos
View 187 2HPG Arg2HPG
View 428 PhosphoHexNAc p-GlcNAc
View 1003 EGCG2
View 505 LG-lactam-R
View 434 CHDH LTP1-lipid
View 243 IGBP IGBP
View 499 IGBP:13C(2) IGBP:13C(2)
View 948 LG-anhyropyrrole
View 984 cysTMT
View 985 cysTMT6plex
View 731 iTRAQ8plex:13C(6)15
View 730 iTRAQ8plex
View 55 Glutathione Glutathione
View 417 PhosphoUridine p-uridine
View 506 LG-Hlactam-R
View 1015 Ahx2+Hsl
View 116 OxArgBiotin
View 117 OxArgBiotinRed
View 946 LG-anhydrolactam
View 119 IBTP IBTP
View 947 LG-pyrrole
View 908 SMCC-maleimide
View 292 IodoU-AMP IodoU-AMP
View 512 Hex(2) Gal-Glu
View 685 NA-LNO2
View 294 IED-Biotin ied-biotin
View 686 NA-OA-NO2
View 405 Phosphoadenosi p-adenosine
View 503 LG-lactam-K
View 90 ESP ESP-Tag_light
View 92 NHS-LC-Biotin Biot_LC
View 998 BHAc
View 49 Phosphopanteth p-pantetheine
View 393 Glucosylgalactosyglucosylgalactosyl
View 493 BADGE BADGE
View 439 Diironsubcluster Fe-cluster
View 849 cGMP
View 413 Phosphoguanosi p-guanosine
View 123 ICAT-H Harbury_ICAT_C12
View 504 LG-Hlactam-K
View 91 ESP:2H(10) ESP-Tag_heavy
View 142 HexNAc(1)dHex( HexNAc1dHex1
View 124 ICAT-H:13C(6) Harbury_ICAT_C13
View 113 OxLysBiotin
View 112 OxLysBiotinRed
View 289 Biotin-PEO-Amin BiotinPEO-amine
View 270 Cytopiloyne cytopiloyne
View 793 Hex1HexNAc1
View 432 Cholesterol C-cholesterol
View 115 OxProBiotin
View 114 OxProBiotinRed
View 901 4AcAllylGal
View 131 Triiodo tri-Iodination
View 271 Cytopiloyne+wat cytopiloyne+H2O
View 887 MDCC
View 535 LeuArgGlyGly LeuArgGlyGly
View 437 MicrocinC7 C-Asn-deriv
View 452 GluGluGlu -Glu-Glu-Glu-
View 128 Fluorescein Fluorescein
View 143 HexNAc(2) HexNAc2
View 878 Bodipy
View 20 PEO-Iodoacetyl-LPEO-Biotin
View 416 Dipyrrolylmetha dipyrrole
View 478 FTC FTC
View 515 FNEM F-NEM
View 290 Biotin-HPDP Biotin:Thermo-2134
View 442 FMN FMN2
View 13 ICAT-D AB_old_ICATd0
View 333 Can-FP-biotin Biotin:TRC-B394885
View 993 Biotin:Sigma-B1267
View 12 ICAT-D:2H(8) AB_old_ICATd8
View 523 Sulfo-NHS-LC-LC-Biotin:Thermo-2133
View 973 Puromycin
View 409 FMNH FMN
View 1002 EGCG1
View 443 FMNC FMN3
View 942 SulfoGMBS
View 397 Triiodothyronine triiodo
View 1036 Withaferin
View 935 Atto495Maleimide
View 846 EQIGG
View 144 Hex(3) Hex3
View 8 ICAT-G Gygi_ICATd0
View 118 EDT-iodoacetyl-PEDT-i-biotin
View 9 ICAT-G:2H(8) Gygi_ICATd8
View 934 AMTzHexNAc2
View 146 Hex(1)HexNAc(1)Hex1HexNAc1dHex1
View 912 HNE-BAHAH
View 453 GluGluGluGlu -Glu-Glu-Glu-Glu-
View 391 Molybdopterin molybdopterin
View 1012 Biotin:Invitrogen-M
View 332 Thiophos-S-S-bioThiophos-S-S-biotin
View 522 Maleimide-PEO2-Biotin:Thermo-2190
View 213 ADP-Ribosyl ADP-Ribose
View 148 Hex(1)HexNAc(2)Hex1HexNAc2
View 827 TMPP-Ac
View 325 FP-Biotin FP-Biotin
View 377 Diacylglycerol diacylglycerol
View 895 Biotin-PEG-PRA
View 389 Phytochromobili phytochromobilin
View 387 Phycocyanobilin phycocyanobilin
View 388 Phycoerythrobili phycoerythrobilin
View 519 BisANS BisANS
View 398 Thyroxine tetraiodo
View 1261 Ub-fluorescein
View 877 QQQTGG
View 876 QEQTGG
View 93 EDT-maleimide-PEDT-m-biotin
View 436 Hydroxyheme hydroxyheme
View 390 Heme heme
View 774 Biotin-phenacyl
View 538 Biotin:Cayman-1014
View 410 Archaeol S-archaeol
View 149 Hex(1)HexNAc(1)Hex1HexNAc1NeuAc
View 1038 TAMRA-FP
View 539 Biotin:Cayman-1001
View 494 CyDye-Cy3 CyDye-Cy3
View 495 CyDye-Cy5 CyDye-Cy5
View 1001 AHA-Alkyne-KDDDD
View 151 Hex(1)HexNAc(2)Hex1HexNAc2Pent1
View 891 Methyl-PEO12-Malei
View 323 Xlink:B10621 bNis
View 861 ZGB
View 281 CoenzymeA CysCoA
View 50 FAD FAD
View 51 Tripalmitate Tripalmitate
View 821 Cy3b-maleimide
View 938 AROD
View 448 Microcin microcin
View 932 VFQQQTGG
View 395 Phosphoribosyl pRibodePcoA
View 444 CuSMo CuSMo
View 161 Hex(3)HexNAc(2)Hex3HexNAc2P1
View 890 DyLight-maleimide
View 160 Hex(1)HexNAc(1)Hex1HexNAc1NeuAc
View 971 maleimide3
View 740 ExacTagThiol
View 741 ExacTagAmine
View 933 VIEVYQEQTGG
View 137 Hex(5)HexNAc(2)N-glycan
View 972 maleimide5
View 309 Hex(3)HexNAc(4)G0-Fuc
View 305 dHex(1)Hex(3)HeG0
View 424 MolybdopterinG molybdopterin-gd
View 415 MolybdopterinGDmolybdopterin-se
View 1010 DEDGFLYMVYASQET
View 960 SUMO2135
View 961 SUMO3549
interactive list of protein modifications for mass spectrometry
Description Monoisotopic mass Average mass
Removal of initiator methionine from protein N-termi -131.040485 -131.1961

Trp->Gly substitution -129.057849 -129.1586
Loss of C-terminal K from Heavy Chain of MAb -128.094963 -128.1723
Trp->Ala substitution -115.042199 -115.132
Tyr->Gly substitution -106.041865 -106.1219
Arg->Gly substitution -99.079647 -99.1344
Trp->Ser substitution -99.047285 -99.1326
Dehydroalanine (from Tyrosine) -94.041865 -94.1112
Tyr->Ala substitution -92.026215 -92.0954
Phe->Gly substitution -90.04695 -90.1225
Removal of initiator methionine from protein N-termi -89.02992 -89.1594
Trp->Pro substitution -89.026549 -89.0947
Trp->Val substitution -87.010899 -87.0788
Arg->Ala substitution -85.063997 -85.1078
Trp->Thr substitution -85.031634 -85.106
Trp->Cys substitution -83.070128 -83.067
His->Gly substitution -80.037448 -80.088
Tyr->Ser substitution -76.0313 -76.096
Phe->Ala substitution -76.0313 -76.096
Met->Gly substitution -74.019021 -74.1447
Trp->Leu/Ile substitution -72.995249 -73.0523
Trp->Asn substitution -72.036386 -72.1073
Glu->Gly substitution -72.021129 -72.0627
Lys->Gly substitution -71.073499 -71.121
Trp->Asp substitution -71.05237 -71.1225
Gln->Gly substitution -71.037114 -71.0779
Arg->Ser substitution -69.069083 -69.1084
His->Ala substitution -66.021798 -66.0614
Tyr->Pro substitution -66.010565 -66.0581
Tyr->Val substitution -63.994915 -64.0422
Tyr->Thr substitution -62.01565 -62.0694
Tyr->Cys substitution -60.054144 -60.0304
Phe->Ser substitution -60.036386 -60.0966
Met->Ala substitution -60.003371 -60.1182
Arg->Pro substitution -59.048347 -59.0705
Trp->Gln substitution -58.020735 -58.0807
Asp->Gly substitution -58.005479 -58.0361
Glu->Ala substitution -58.005479 -58.0361
Enzymatic glycine removal leaving an amidated C-ter -58.005479 -58.0361
Trp->Lys substitution -57.98435 -58.0376
Lys->Ala substitution -57.057849 -57.0944
Trp->Glu substitution -57.03672 -57.0959
Arg->Val substitution -57.032697 -57.0546
Asn->Gly substitution -57.021464 -57.0513
Gln->Ala substitution -57.021464 -57.0513
Leu/Ile->Gly substitution -56.0626 -56.1063
Arg->Thr substitution -55.053433 -55.0818
Trp->Met substitution -55.038828 -55.0138
Arg->Cys substitution -53.091927 -53.0428
His->Ser substitution -50.026883 -50.062
Phe->Pro substitution -50.01565 -50.0587
Tyr->Leu/Ile substitution -49.979265 -50.0156
Tyr->Asn substitution -49.020401 -49.0706
Trp->His substitution -49.020401 -49.0706
Tyr->Asp substitution -48.036386 -48.0859
Homoserine lactone -48.003371 -48.1075
Prompt loss of side chain from oxidised Met -48.003371 -48.1075
Phe->Val substitution -48 -48.0428
Phe->Thr substitution -46.020735 -46.07
ISD a-series (C-Term) -46.005479 -46.0254
Cys->Gly substitution -45.987721 -46.0916
Phe->Cys substitution -44.059229 -44.031
Thr->Gly substitution -44.026215 -44.0526
Met->Ser substitution -44.008456 -44.1188
Asp->Ala substitution -43.989829 -44.0095
Arginine oxidation to glutamic semialdehyde -43.053433 -43.0711
Arg->Leu/Ile substitution -43.017047 -43.028
Asn->Ala substitution -43.005814 -43.0247
Arg->Asn substitution -42.058184 -42.083
Leu/Ile->Ala substitution -42.04695 -42.0797
Val->Gly substitution -42.04695 -42.0797
Ornithine from Arginine -42.021798 -42.04
Glu->Ser substitution -42.010565 -42.0367
Arg->Asp substitution -41.074168 -41.0983
Lys->Ser substitution -41.062935 -41.095
Gln->Ser substitution -41.026549 -41.0519
Pro->Gly substitution -40.0313 -40.0639
His->Pro substitution -40.006148 -40.0241
Trp->Phe substitution -39.010899 -39.036
His->Val substitution -37.990498 -38.0082
His->Thr substitution -36.011233 -36.0354
Tyr->Gln substitution -35.004751 -35.044
Tyr->Lys substitution -34.968366 -35.001
His->Cys substitution -34.049727 -33.9964
Tyr->Glu substitution -34.020735 -34.0593
Dehydroalanine (from Cysteine) -33.987721 -34.0809
Met->Pro substitution -33.987721 -34.0809
Phe->Leu/Ile substitution -33.98435 -34.0162
Phe->Asn substitution -33.025486 -33.0712
pyruvic acid from N-term cys -33.003705 -33.0961
Phe->Asp substitution -32.041471 -32.0865
Tyr->Met substitution -32.022844 -31.9772
Glu->Pro substitution -31.989829 -31.9988
Met->Val substitution -31.972071 -32.065
Cys->Ala substitution -31.972071 -32.065
Lys->Pro substitution -31.042199 -31.0571
Gln->Pro substitution -31.005814 -31.014
Proline oxidation to pyrrolidinone -30.010565 -30.026
Ser->Gly substitution -30.010565 -30.026
Thr->Ala substitution -30.010565 -30.026
Homoserine -29.992806 -30.0922
Met->Thr substitution -29.992806 -30.0922
Trp->Arg substitution -29.978202 -30.0242
Glu->Val substitution -29.974179 -29.9829
Lys->Val substitution -29.026549 -29.0412
Gln->Val substitution -28.990164 -28.9982
Arg->Gln substitution -28.042534 -28.0565
Val->Ala substitution -28.0313 -28.0532
Met->Cys substitution -28.0313 -28.0532
Arg->Lys substitution -28.006148 -28.0134
Pyrrolidone from Proline -27.994915 -28.0101
Asp->Ser substitution -27.994915 -28.0101
Glu->Thr substitution -27.994915 -28.0101
Arg->Glu substitution -27.058518 -27.0717
Lys->Thr substitution -27.047285 -27.0684
Asn->Ser substitution -27.010899 -27.0253
Gln->Thr substitution -27.010899 -27.0253
Leu/Ile->Ser substitution -26.052036 -26.0803
Glu->Cys substitution -26.033409 -25.9711
Pro->Ala substitution -26.01565 -26.0373
Tyr->His substitution -26.004417 -26.034
Lys->Cys substitution -25.085779 -25.0294
Arg->Met substitution -25.060626 -24.9896
Gln->Cys substitution -25.049393 -24.9863
His->Leu/Ile substitution -23.974848 -23.9816
His->Asn substitution -23.015984 -23.0366
Trp->Tyr substitution -23.015984 -23.0366
His->Asp substitution -22.031969 -22.0519
methionine replacement by homopropargylglycine -21.987721 -22.0702
Arg->His substitution -19.042199 -19.0464
Phe->Gln substitution -19.009836 -19.0446
Phe->Lys substitution -18.973451 -19.0016
Phe->Glu substitution -18.025821 -18.0599
Dehydration -18.010565 -18.0153
Pyro-glu from E -18.010565 -18.0153
oxoalanine -17.992806 -18.0815
Asp->Pro substitution -17.974179 -17.9722
Met->Leu/Ile substitution -17.956421 -18.0384
Pyro-glu from Q -17.026549 -17.0305
Loss of ammonia -17.026549 -17.0305
Met->Asn substitution -16.997557 -17.0934
Asn->Pro substitution -16.990164 -16.9875
Leu/Ile->Pro substitution -16.0313 -16.0425
Phe->Met substitution -16.027929 -15.9778
Met->Asp substitution -16.013542 -16.1087
reduction -15.994915 -15.9994
Ser->Ala substitution -15.994915 -15.9994
Tyr->Phe substitution -15.994915 -15.9994
Cys->Ser substitution -15.977156 -16.0656
Asp->Val substitution -15.958529 -15.9563
Glu->Leu/Ile substitution -15.958529 -15.9563
lactic acid from N-term Ser -15.010899 -15.0146
Lys->Leu/Ile substitution -15.010899 -15.0146
ISD (z+2)-series -15.010899 -15.0146
Glu->Asn substitution -14.999666 -15.0113
Gln->Leu/Ile substitution -14.974514 -14.9716
Asn->Val substitution -14.974514 -14.9716
Lys->Asn substitution -14.052036 -14.0696
Ala->Gly substitution -14.01565 -14.0266
Glu->Asp substitution -14.01565 -14.0266
Leu/Ile->Val substitution -14.01565 -14.0266
Thr->Ser substitution -14.01565 -14.0266
Gln->Asn substitution -14.01565 -14.0266
Asp->Thr substitution -13.979265 -13.9835
Lys->Asp substitution -13.06802 -13.0849
Gln->Asp substitution -13.031634 -13.0418
Asn->Thr substitution -12.995249 -12.9988
Leu/Ile->Thr substitution -12.036386 -12.0538
Val->Ser substitution -12.036386 -12.0538
Asp->Cys substitution -12.017759 -11.9445
Asn->Cys substitution -11.033743 -10.9597
Leu/Ile->Cys substitution -10.07488 -10.0147
Pro->Ser substitution -10.020735 -10.0379
Phe->His substitution -10.009502 -10.0346
Arg->Phe substitution -9.032697 -9.0118
His->Gln substitution -9.000334 -9.0101
His->Lys substitution -8.963949 -8.967
His->Glu substitution -8.016319 -8.0253
Tyr->Arg substitution -6.962218 -6.9876
His->Met substitution -6.018427 -5.9432
Cys->Pro substitution -5.956421 -6.0277
Methionine replacement by azido homoalanine -4.986324 -5.0794
Thr->Pro substitution -3.994915 -3.9887
Cys->Val substitution -3.940771 -4.0118
Met->Gln substitution -2.981907 -3.0668
Met->Lys substitution -2.945522 -3.0238
carbamidomethylated Cys that undergoes beta-elimin -2.945522 -3.0238
2-amino-3-oxo-butanoic_acid -2.01565 -2.0159
Val->Pro substitution -2.01565 -2.0159
Met->Glu substitution -1.997892 -2.0821
Thr->Val substitution -1.979265 -1.9728
Cys->Thr substitution -1.961506 -2.039
Asp->Leu/Ile substitution -1.942879 -1.9298
Lysine oxidation to aminoadipic semialdehyde -1.031634 -1.0311
Half of a disulfide bridge -1.007825 -1.0079
Amidation -0.984016 -0.9848
Asp->Asn substitution -0.984016 -0.9848
Glu->Gln substitution -0.984016 -0.9848
Asn->Leu/Ile substitution -0.958863 -0.945
Glu->Lys substitution -0.94763 -0.9417
Lys->Gln substitution -0.036386 -0.0431
Gln->Lys substitution 0.036386 0.0431
Lys->Glu substitution 0.94763 0.9417
Leu/Ile->Asn substitution 0.958863 0.945
Deamidation 0.984016 0.9848
Asn->Asp substitution 0.984016 0.9848
Gln->Glu substitution 0.984016 0.9848
SILAS 15N(1) 0.997035 0.9934
Leu/Ile->Asp substitution 1.942879 1.9298
Thr->Cys substitution 1.961506 2.039
Val->Thr substitution 1.979265 1.9728
SILAS 15N(2) 1.99407 1.9868
Glu->Met substitution 1.997892 2.0821
O18 Labeling 2.004246 1.9998
Pro->Val substitution 2.01565 2.0159
Lys->Met substitution 2.945522 3.0238
Gln->Met substitution 2.981907 3.0668
glycosylated asparagine 18O labeling 2.988261 2.9845
Deamidation in presence of O18 2.988261 2.9845
SILAS 15N(3) 2.991105 2.9802
Trideuteration 3.01883 3.0185
Val->Cys substitution 3.940771 4.0118
SILAC 15N(4) 3.98814 3.9736
tryptophan oxidation to kynurenin 3.994915 3.9887
Pro->Thr substitution 3.994915 3.9887
O18 label at both C-terminal oxygens 4.008491 3.9995
SILAC 4.022185 4.0111
4,4,5,5-D4 Lysine 4.025107 4.0246
13C(5) Silac label 5.016774 4.9633
Pro->Cys substitution 5.956421 6.0277
Replacement of proton by lithium 6.008178 5.9331
13C(5) 15N(1) Silac label 6.013809 5.9567
Met->His substitution 6.018427 5.9432
13C(6) Silac label 6.020129 5.9559
Arg->Tyr substitution 6.962218 6.9876
13C(6) 15N(1) Silac label 7.017164 6.9493
13C(6) 15N(2) Silac label 8.014199 7.9427
Glu->His substitution 8.016319 8.0253
Lys->His substitution 8.963949 8.967
Gln->His substitution 9.000334 9.0101
13C(9) Silac label 9.030193 8.9339
Phe->Arg substitution 9.032697 9.0118
13C(6) 15N(4) Silac label 10.008269 9.9296
His->Phe substitution 10.009502 10.0346
Ser->Pro substitution 10.020735 10.0379
13C(8) 15N(2) Silac label 10.020909 9.9281
13C(9) 15N(1) Silac label 10.027228 9.9273
Cys->Leu/Ile substitution 10.07488 10.0147
Cys->Asn substitution 11.033743 10.9597
SILAC label 11.050561 11.0423
Carbamidomethylated Cys that undergoes beta-elimina 11.070128 11.0028
Addition of Carbon to cysteine 12 12.0107
Cys->Asp substitution 12.017759 11.9445
Thr->Leu/Ile substitution 12.036386 12.0538
Ser->Val substitution 12.036386 12.0538
Phe->Cys substitution and carbamidomethylation 12.962234 13.0204
Thr->Asn substitution 12.995249 12.9988
Michael addition with methylamine 13.031634 13.0418
Asp->Gln substitution 13.031634 13.0418
Asp->Lys substitution 13.06802 13.0849
proline oxidation to pyroglutamic acid 13.979265 13.9835
Tryptophan oxidation to oxolactone 13.979265 13.9835
Thr->Asp substitution 13.979265 13.9835
Methylation 14.01565 14.0266
Asp->Glu substitution 14.01565 14.0266
Gly->Ala substitution 14.01565 14.0266
Ser->Thr substitution 14.01565 14.0266
Val->Leu/Ile substitution 14.01565 14.0266
Asn->Gln substitution 14.01565 14.0266
Asn->Lys substitution 14.052036 14.0696
alpha-amino adipic acid 14.96328 14.9683
Leu/Ile->Gln substitution 14.974514 14.9716
Val->Asn substitution 14.974514 14.9716
Deamidation followed by a methylation 14.999666 15.0113
Asn->Glu substitution 14.999666 15.0113
Tyrosine oxidation to 2-aminotyrosine 15.010899 15.0146
Leu/Ile->Lys substitution 15.010899 15.0146
Val->Asp substitution 15.958529 15.9563
Leu/Ile->Glu substitution 15.958529 15.9563
thiocarboxylic acid 15.977156 16.0656
Ser->Cys substitution 15.977156 16.0656
Oxidation or Hydroxylation 15.994915 15.9994
Ala->Ser substitution 15.994915 15.9994
Phe->Tyr substitution 15.994915 15.9994
Asp->Met substitution 16.013542 16.1087
Met->Phe substitution 16.027929 15.9778
Deuterium Methylation of Lysine 16.028204 16.0389
Pro->Leu/Ile substitution 16.0313 16.0425
Pro->Asn substitution 16.990164 16.9875
Asn->Met substitution 16.997557 17.0934
replacement of proton with ammonium ion 17.026549 17.0305
deuterated methyl ester 17.03448 17.0451
13C(6) 15N(2) (D)9 SILAC label 17.07069 16.9982
Leu/Ile->Met substitution 17.956421 18.0384
Pro->Asp substitution 17.974179 17.9722
fluorophenylalanine replacement of phenylalanine 17.990578 17.9905
Glu->Phe substitution 18.025821 18.0599
monomethylated arginine 18.037835 18.0377
Lys->Met substitution and sulfoxidation 18.940436 19.0232
Lys->Phe substitution 18.973451 19.0016
Gln->Phe substitution 19.009836 19.0446
His->Arg substitution 19.042199 19.0464
tryptophan oxidation to hydroxykynurenin 19.989829 19.9881
Oxidised methionine 13C(1)2H(3) SILAC label 20.0171 20.0105
Replacement of 2 protons by magnesium 21.969392 22.2891
Sodium adduct 21.981943 21.9818
Asp->His substitution 22.031969 22.0519
Asn->His substitution 23.015984 23.0366
Tyr->Trp substitution 23.015984 23.0366
Leu/Ile->His substitution 23.974848 23.9816
Monomethylated Arg13C(6) 15N(4) 24.023919 23.9561
cyano 24.995249 25.0095
Cys->Gln substitution 25.049393 24.9863
Met->Arg substitution 25.060626 24.9896
Cys->Lys substitution 25.085779 25.0294
His->Tyr substitution 26.004417 26.034
Acetaldehyde +26 26.01565 26.0373
Ala->Pro substitution 26.01565 26.0373
Cys->Glu substitution 26.033409 25.9711
Ser->Leu/Ile substitution 26.052036 26.0803
Ser->Asn substitution 27.010899 27.0253
Thr->Gln substitution 27.010899 27.0253
Thr->Lys substitution 27.047285 27.0684
ethyl amino 27.047285 27.0684
Glu->Arg substitution 27.058518 27.0717
Formylation 27.994915 28.0101
Ser->Asp substitution 27.994915 28.0101
Thr->Glu substitution 27.994915 28.0101
Lys->Arg substitution 28.006148 28.0134
di-Methylation 28.0313 28.0532
Acetaldehyde +28 28.0313 28.0532
Ethylation 28.0313 28.0532
Ala->Val substitution 28.0313 28.0532
Cys->Met substitution 28.0313 28.0532
Gln->Arg substitution 28.042534 28.0565
2H(3) 13C(1) monomethylated Arg13C(6) 15N(4) 28.046104 27.9673
S-nitrosylation 28.990164 28.9982
Val->Gln substitution 28.990164 28.9982
Val->Lys substitution 29.026549 29.0412
Dimethylation of proline residue 29.039125 29.0611
solvolysis of amide group on Asn or Gln by ethanol 29.039125 29.0611
quinone 29.974179 29.9829
Val->Glu substitution 29.974179 29.9829
Arg->Trp substitution 29.978202 30.0242
Thr->Met substitution 29.992806 30.0922
hydroxymethyl 30.010565 30.026
Ala->Thr substitution 30.010565 30.026
Gly->Ser substitution 30.010565 30.026
Pro->Gln substitution 31.005814 31.014
Pro->Lys substitution 31.042199 31.0571
Lys->Cys substitution and carbamidomethylation 31.935685 32.0219
persulfide 31.972071 32.065
Val->Met substitution 31.972071 32.065
Ala->Cys substitution 31.972071 32.065
dihydroxy 31.989829 31.9988
Pro->Glu substitution 31.989829 31.9988
Met->Tyr substitution 32.022844 31.9772
Asp->Phe substitution 32.041471 32.0865
DiMethyl-CHD2 32.056407 32.0778
Asn->Phe substitution 33.025486 33.0712
Leu->Met substitution and sulfoxidation 33.951335 34.0378
Leu/Ile->Phe substitution 33.98435 34.0162
Pro->Met substitution 33.987721 34.0809
Glu->Tyr substitution 34.020735 34.0593
Cys->His substitution 34.049727 33.9964
Dimethyl 13C(6) Silac label 34.051429 34.0091
DiMethyl-C13HD2 34.063117 34.0631
Lys->Tyr substitution 34.968366 35.001
Chlorination of tyrosine residues 34.968853 35.453
Gln->Tyr substitution 35.004751 35.044
Thr->His substitution 36.011233 36.0354
Dimethyl 13C(6)15N(2) Silac label 36.045499 35.9959
dimethylated arginine 36.07567 36.0754
propargylamine 37.031634 37.0632
Replacement of 2 protons by calcium 37.946941 38.0621
Replacement of proton by potassium 37.955882 38.0904
Val->His substitution 37.990498 38.0082
Acrolein addition +38 38.01565 38.048
Dimethylated Arg13C(6) 15N(4) 38.039569 37.9827
Phe->Trp substitution 39.010899 39.036
S-carbamoylmethylcysteine cyclization (N-terminus) 39.994915 40.0208
Glyoxal-derived hydroimiadazolone 39.994915 40.0208
Pro->His substitution 40.006148 40.0241
Propionaldehyde +40 40.0313 40.0639
Gly->Pro substitution 40.0313 40.0639
amidination of lysines or N-terminal amines with meth 41.026549 41.0519
Ser->Gln substitution 41.026549 41.0519
Ser->Lys substitution 41.062935 41.095
Asp->Arg substitution 41.074168 41.0983
Acetylation 42.010565 42.0367
Ser->Glu substitution 42.010565 42.0367
Guanidination 42.021798 42.04
amidino 42.021798 42.04
tri-Methylation 42.04695 42.0797
Gly->Val substitution 42.04695 42.0797
Ala->Leu/Ile substitution 42.04695 42.0797
Asn->Arg substitution 42.058184 42.083
Carbamylation 43.005814 43.0247
Ala->Asn substitution 43.005814 43.0247
Leu/Ile->Arg substitution 43.017047 43.028
Carboxyl modification with ethanolamine 43.042199 43.0678
Carboxylation 43.989829 44.0095
Ala->Asp substitution 43.989829 44.0095
S-Ethylcystine from Serine 44.008456 44.1188
Ser->Met substitution 44.008456 44.1188
Ethanolation 44.026215 44.0526
Gly->Thr substitution 44.026215 44.0526
Cys->Phe substitution 44.059229 44.031
Oxidation to nitro 44.985078 44.9976
Acetate labeling reagent (N-term & K) (heavy form, + 45.029395 45.0552
Beta-methylthiolation 45.987721 46.0916
Gly->Cys substitution 45.987721 46.0916
Thr->Phe substitution 46.020735 46.07
Acetyl 4,4,5,5-D4 Lysine 46.035672 46.0613
2H(6) 13C(2) Dimethylated Arg13C(6) 15N(4) 46.083939 46.005
Selenium replaces sulphur 47.944449 46.895
cysteine oxidation to cysteic acid 47.984744 47.9982
Val->Phe substitution 48 48.0428
Acetyl 13C(6) Silac label 48.030694 47.9926
Asp->Tyr substitution 48.036386 48.0859
Asn->Tyr substitution 49.020401 49.0706
His->Trp substitution 49.020401 49.0706
Leu/Ile->Tyr substitution 49.979265 50.0156
Pro->Phe substitution 50.01565 50.0587
Acetyl_13C(6) 15N(2) Silac label 50.024764 49.9794
Ser->His substitution 50.026883 50.062
Cys->Arg substitution 53.091927 53.0428
Replacement of 2 protons by iron 53.919289 53.8291
trifluoroleucine replacement of leucine 53.971735 53.9714
MDA adduct +54 54.010565 54.0474
Methylglyoxal-derived hydroimidazolone 54.010565 54.0474
Met->Trp substitution 55.038828 55.0138
Thr->Arg substitution 55.053433 55.0818
Replacement of 2 protons by nickel 55.919696 56.6775
Propionate labeling reagent light form (N-term & K) 56.026215 56.0633
Diethylation, analogous to Dimethylation 56.0626 56.1063
Gly->Leu/Ile substitution 56.0626 56.1063
Iodoacetamide derivative 57.021464 57.0513
Ala->Gln substitution 57.021464 57.0513
Gly->Asn substitution 57.021464 57.0513
Addition of Glycine 57.021464 57.0513
Val->Arg substitution 57.032697 57.0546
Glu->Trp substitution 57.03672 57.0959
Ala->Lys substitution 57.057849 57.0944
Lys->Trp substitution 57.98435 58.0376
Iodoacetic acid derivative 58.005479 58.0361
Ala->Glu substitution 58.005479 58.0361
Gly->Asp substitution 58.005479 58.0361
Gln->Trp substitution 58.020735 58.0807
2,3-dihydro-2,2-dimethyl-7-benzofuranol N-methyl c 58.029289 58.0593
aminoethylcysteine 59.019355 59.1334
Propionate labeling reagent heavy form (+3amu), N-t 59.036279 59.0412
Mono-methylated lysine labelled with Acetyl_heavy 59.045045 59.0817
Pro->Arg substitution 59.048347 59.0705
5-hydroxy-N6,N6,N6-trimethyl 59.04969 59.0871
2-OH-ethyl thio-Ser 60.003371 60.1182
Ala->Met substitution 60.003371 60.1182
Iodoacetic acid derivative w/ 13C label 60.012189 60.0214
Ser->Phe substitution 60.036386 60.0966
Cys->Tyr substitution 60.054144 60.0304
Replacement of 2 protons by zinc 61.913495 63.3931
Replacement of proton by copper 61.921774 62.5381
MDA adduct +62 62.01565 62.0694
Thr->Tyr substitution 62.01565 62.0694
deuterium cysteamine modification to S or T 63.044462 63.158
Val->Tyr substitution 63.994915 64.0422
Pro->Tyr substitution 66.010565 66.0581
Ala->His substitution 66.021798 66.0614
IMID d0 68.037448 68.0773
Piperidination 68.0626 68.117
Ser->Arg substitution 69.069083 69.1084
Dichlorination of tyrosine residues 69.937705 70.906
N-pyruvic acid 2-iminyl 70.005479 70.0468
Crotonaldehyde 70.041865 70.0898
Acrylamide adduct 71.037114 71.0779
Gly->Gln substitution 71.037114 71.0779
Asp->Trp substitution 71.05237 71.1225
Deoxyhypusine 71.073499 71.121
Gly->Lys substitution 71.073499 71.121
carboxyethyl 72.021129 72.0627
Gly->Glu substitution 72.021129 72.0627
Dihydroxy methylglyoxal adduct 72.021129 72.0627
Asn->Trp substitution 72.036386 72.1073
IMID d4 72.062555 72.1019
Leu/Ile->Trp substitution 72.995249 73.0523
Ethoxyformylation 73.028954 73.0706
Gly->Met substitution 74.019021 74.1447
Acrylamide d3 74.055944 74.0964
EDT 75.980527 76.1838
Cysteine mercaptoethanol 75.998285 76.1176
Ser->Tyr substitution 76.0313 76.096
Ala->Phe substitution 76.0313 76.096
bromination 77.910511 78.8961
Methylphosphonylation 77.987066 78.0071
2,5-dimethypyrrole 78.04695 78.1118
selenyl 79.91652 78.96
O-Sulfonation 79.956815 80.0632
Phosphorylation 79.966331 79.9799
Gly->His substitution 80.037448 80.088
Arginine replacement by Nitropyrimidyl ornithine 80.985078 81.0297
Cys->Trp substitution 83.070128 83.067
Thr->Trp substitution 85.031634 85.106
N-ethyl iodoacetamide-d0 85.052764 85.1045
Ala->Arg substitution 85.063997 85.1078
Labeling transglutaminase substrate on glutamine side 85.089149 85.1475
Malonylation of C and S residues 86.000394 86.0462
Michael addition of hydroxymethylvinyl ketone to cyst 86.036779 86.0892
Val->Trp substitution 87.010899 87.0788
dimethyl 3,3\'-dithiobispropionimidate 87.01427 87.1435
glycidamide adduct 87.032028 87.0773
phosphorylation to amine thiol 87.050655 87.1866
hypusine 87.068414 87.1204
3-sulfanylpropanoyl 87.998285 88.1283
C13 label (Phosphotyrosine) 88.996524 88.9138
Pro->Trp substitution 89.026549 89.0947
Gly->Phe substitution 90.04695 90.1225
N-ethyl iodoacetamide-d5 90.084148 90.1353
Ala->Tyr substitution 92.026215 92.0954
O-Methylphosphorylation 93.981981 94.0065
aminotyrosine with sulfation 94.967714 95.0778
Thiophosphorylation 95.943487 96.0455
maleimide 97.016378 97.0721
Acetyldeoxyhypusine 97.089149 97.1582
EGS crosslinker to Lys or N-terminus following hydrox 99.032028 99.088
Ser->Trp substitution 99.047285 99.1326
N-isopropylcarboxamidomethyl 99.068414 99.1311
Gly->Arg substitution 99.079647 99.1344
Succinic anhydride labeling reagent light form (N-term 100.016044 100.0728
Methylmalonylation on Serine 100.016044 100.0728
Ub Bromide probe addition 100.063663 100.1191
Reaction with dimethylarsinous (AsIII) acid 103.960719 103.9827
labeling reagent light form (N-term & K) 104.026215 104.1061
Succinic anhydride labeling reagent, heavy form (+4a 104.029463 104.0434
Succinic anhydride labeling reagent, heavy form (+4a 104.041151 104.0974
Sec Iodoacetamide derivative 104.965913 103.9463
Bruker Daltonics SERVA-ICPL(TM) quantification chemis 105.021464 105.0941
Nicotinic Acid 105.021464 105.0941
S-pyridylethylation 105.057849 105.1372
Replacement of proton by silver 105.897267 106.8603
Gly->Tyr substitution 106.041865 106.1219
o-toluene 106.041865 106.1219
Azidohomoalanine (AHA) bound to propargylglycine-N 107.077339 107.0504
O-Dimethylphosphorylation 107.997631 108.0331
O-Ethylphosphorylation 107.997631 108.0331
2-ammonio-6-[4-(hydroxymethyl)-3-oxidopyridinium-1 108.021129 108.0948
Bruker Daltonics SERVA-ICPL(TM) quantification chem 109.046571 109.1188
deuterated Nicotinic Acid 109.048119 109.1205
4-methyl-delta-1-pyrroline-5-carboxyl 109.052764 109.1259
Nmethylmaleimide 111.032028 111.0987
Bruker Daltonics SERVA-ICPL(TM) quantification chemi 111.041593 111.05
DMPO spin-trap nitrone adduct 111.068414 111.1418
Acetylhypusine 113.084064 113.1576
ubiquitinylation residue 114.042927 114.1026
Ala->Trp substitution 115.042199 115.132
Bruker Daltonics SERVA-ICPL(TM) quantification chemi 115.0667 115.0747
S-(2-succinyl) cysteine 116.010959 116.0722
phospho-propargylamine 116.997965 117.0431
Dehydropyrrolizidine alkaloid (dehydroretronecine) on 118.065674 118.1558
Ubiquitination 2H4 lysine 118.068034 118.1273
Cysteinylation 119.004099 119.1423
pyridylacetyl 119.037114 119.1207
phenyl isocyanate 119.037114 119.1207
Dithiothreitol (DTT) on Cys 120.0245 120.1701
O-Isopropylmethylphosphonylation 120.034017 120.0868
13C(4) 15N(2) Lysine glygly 120.050417 120.0601
13C6 labeled ubiquitinylation residue 120.063056 120.0586
phosphorylation to pyridyl thiol 121.035005 121.2028
O-Isopropylphosphorylation 122.013281 122.0596
13C(6) 15N(2) Lysine glygly 122.057126 122.0454
Both ends of crosslink attached to same peptide 122.084398 122.1677
glycosylphosphatidylinositol 123.00853 123.0477
d5-phenyl isocyanate 124.068498 124.1515
N-ethylmaleimide on cysteines 125.047679 125.1253
Iodination 125.896648 125.8965
Isotopically labeled Dithiothreitol (DTT) modification o 126.062161 126.2071
octanoyl 126.104465 126.1962
N-Succinimidyl-2-morpholine acetate 127.063329 127.1412
Quaternary amine labeling reagent light form (N-term 127.099714 127.1842
4-trimethyllammoniumbutyryl- 128.107539 128.1922
monoglutamyl 129.042593 129.114
Nmethylmaleimidehydrolysis 129.042593 129.114
Gly->Trp substitution 129.057849 129.1586
S-(2-monomethylsuccinyl) cysteine 130.026609 130.0987
D5 N-ethylmaleimide on cysteines 130.079062 130.1561
Quaternary amine labeling reagent heavy (+3amu) for 130.118544 130.2027
Monolink of DST crosslinker to Lys or N-terminus 132.005873 132.0716
Hydroxyphenylglyoxal arginine 132.021129 132.1162
Quaternary amine labeling reagent heavy form (+6amu 133.137375 133.2212
3-methyl-2-pyridyl isocyanate 134.048013 134.1353
Tyrosine caged with 2-nitrobenzyl (ONB) 135.032028 135.1201
sulfonation of N-terminus 135.983029 136.1265
Dithiothreitol (DTT) 136.001656 136.2357
O-Diethylphosphorylation 136.028931 136.0862
Dehydrated 4-Oxononenal Michael adduct 136.088815 136.191
Quaternary amine labeling reagent heavy form (+9amu 136.156205 136.2397
d9-4-trimethyllammoniumbutyryl- 137.16403 137.2476
Isotope-Coded Dimedone light form 138.06808 138.1638
Dehydrated 4-hydroxynonenal 138.104465 138.2069
mTRAQ light 140.094963 140.183
Monolink of DMP crosslinker to Lys or N-terminus 140.094963 140.183
CLIP_TRAQ_2 141.098318 141.1756
Isotopically labeled Dithiothreitol (DTT) modification 142.039317 142.2727
Nethylmaleimidehydrolysis 143.058243 143.1406
Diphthamide 143.118438 143.2068
Condensation product of 3-deoxyglucosone 144.042259 144.1253
S-(2-dimethylsuccinyl) cysteine 144.042259 144.1253
Accurate mass for 115 144.099599 144.1688
Representative mass and accurate mass for 116 & 117 144.102063 144.1544
mTRAQ heavy 144.102063 144.1544
Isotope-Coded Dimedone heavy form 144.10574 144.2008
Accurate mass for 114 144.105918 144.168
3-(carbamidomethylthio)propanoyl 145.019749 145.1796
hydroxycinnamyl 146.036779 146.1427
Fucose 146.057909 146.1412
glycosyl-L-hydroxyproline 148.037173 148.114
Benzyl isothiocyanate 149.02992 149.2129
S-guanylation-2 150.041585 150.1182
Shimadzu NBS-12C 152.988449 153.1585
O,O-diethyl o-3,5,6-trichloro-2-pyridyl phosphorothio 153.013912 153.1598
glycerophospho 154.00311 154.0584
4-Oxononenal (ONE) 154.09938 154.2063
One end of crosslink attached, one end free 154.110613 154.2096
lipid 154.135765 154.2493
Light Sulfanilic Acid (SA) C12 155.004099 155.1744
Dibromo 155.821022 157.7921
Monolink of DSS/BS3 crosslinker to Lys or N-terminus 156.078644 156.1791
4-hydroxynonenal (HNE) 156.11503 156.2221
reduced 4-Hydroxynonenal 158.13068 158.238
Shimadzu NBS-13C 159.008578 159.1144
Addition of N-formyl met 159.035399 159.2062
membrane protein extraction 159.035399 159.2062
pyrophosphorylation of Ser/Thr 159.932662 159.9598
Condensation product of glucosone 160.037173 160.1247
Heavy Sulfanilic Acid (SA) C13 161.024228 161.1303
Hexosamine 161.068808 161.1558
Hexose 162.052824 162.1406
O-pinacolylmethylphosphonylation 162.080967 162.1666
Phenethyl isothiocyanate 163.04557 163.2395
O-Diisopropylphosphorylation 164.060231 164.1394
o-toluyl-phosphorylation 170.013281 170.1024
Menadione quinone derivative 170.036779 170.1641
6-aminoquinolyl-N-hydroxysuccinimidyl carbamate 170.048013 170.1674
APTA-d0 171.149738 171.26
Menadione hydroquinone derivative 172.05243 172.18
N-ethylmaleimide on selenocysteines 172.992127 172.0203
Ubiquitin vinylmethylester 173.092617 173.1897
Thiadiazolydation of Cys 174.025169 174.2223
APTA d3 174.168569 174.2784
naphthalene-2,3-dicarboxaldehyde 175.042199 175.1855
N-glucuronylation 176.032088 176.1241
D5 N-ethylmaleimide on selenocysteines 178.023511 177.0511
Galactosyl hydroxylysine 178.047738 178.14
Aminoethylbenzenesulfonylation 183.035399 183.2276
derivatization by N-term modification using 3-Sulfoben 183.983029 184.1693
Cys modification by (1-oxyl-2,2,5,5-tetramethyl-3-py 184.07961 184.2786
EAPTA d0 184.157563 184.2786
Lipoyl 188.032956 188.3103
EAPTA d5 189.188947 189.3094
Monobromobimane derivative 190.074228 190.1986
Monolink of DSP/DTSSP crosslinker to Lys or N-termin 191.991486 192.2559
Heptose 192.063388 192.1666
Azidohomoalanine coupled to reductively cleaved tag 195.075625 195.1787
Ub amide probe addition 196.108602 196.2264
desthiobiotin modification of lysine 196.121178 196.2462
glycerylphosphorylethanolamine 197.04531 197.1262
2,4-Dinitrobenzenesulfenyl 198.981352 199.164
oxidized Arginine biotinylated with biotin hydrazide 199.066699 199.27
Mercury Mercaptan 201.970617 200.59
N-Acetylhexosamine 203.079373 203.1925
Addition of DFDNB crosslinker 203.998263 204.0879
Farnesylation 204.187801 204.3511
(cis,cis-delta 5, delta 8)-tetradecadienoyl 206.167065 206.3239
(cis-delta 5)-tetradecaenoyl 208.182715 208.3398
Carbamidomethylated DTT modification of cysteine 209.018035 209.2864
Carboxymethylated DTT modification of cysteine 210.00205 210.2712
Myristoylation 210.198366 210.3556
tri nitro benzene 210.986535 211.0886
4-sulfophenyl isothiocyanate 214.971084 215.2495
Isotope Distribution Encoded Tag 214.990469 216.064
Michael addition of BHT quinone methide to Cysteine 218.167065 218.3346
Addition of BMOE crosslinker 220.048407 220.1815
hydroxyfarnesyl 220.182715 220.3505
4-sulfophenyl isothiocyanate (Heavy C13) 220.991213 221.2054
Native Tandem Mass Tag® 224.152478 224.2994
Iminobiotinylation 225.093583 225.3106
Duplex Tandem Mass Tag® 225.155833 225.2921
Biotinylation 226.077598 226.2954
Applied Biosystems cleavable ICAT(TM) light 227.126991 227.2603
[3-(2,5)-Dioxopyrrolidin-1-yloxycarbonyl)-propyl]di 227.224915 227.3862
2,4-diacetamido-2,4,6-trideoxyglucopyranose 228.111007 228.245
Pyridoxal phosphate 229.014009 229.1266
Sixplex Tandem Mass Tag® 229.162932 229.2634
propyl-1,2-dideoxy-2\'-methyl-alpha-D-glucopyranoso-[ 232.064354 232.2768
5-dimethylaminonaphthalene-1-sulfonyl 233.051049 233.2862
Michael addition of t-butyl hydroxylated BHT (BHTOH) 234.16198 234.334
Applied Biosystems cleavable ICAT(TM) heavy 236.157185 236.1942
palmitoleyl 236.214016 236.3929
Monolink of sulfoSMCC/SMCC crosslinker to Cys 237.100108 237.2518
Palmitoylation 238.229666 238.4088
oxidized Threonine biotinylated with biotin hydrazide 240.104482 240.3252
lapachenole photochemically added to cysteine 240.11503 240.297
oxidized Lysine biotinylated with biotin hydrazide 241.088497 241.31
phosphoglycosyl-D-mannose-1-phosphoryl 242.019154 242.1205
addition of GGE 243.085521 243.2166
Monolink of EGS crosslinker to Lys or N-terminus 244.058303 244.1981
CLIP_TRAQ_4 244.101452 244.2292
di-Iodination 251.793296 251.7931
Nitroso Sulfamethoxazole Sulphenamide thiol adduct 252.044287 252.2697
carbamidomethylated form of reductively cleaved tag 252.097088 252.23
Mass Defect Tag on lysine e-amino 253.010225 254.1231
covalent modification of lysine by cross-linking reagen 253.095023 253.2512
diglutamyl 258.085186 258.228
oxidized proline biotinylated with biotin hydrazide 258.115047 258.3405
3,4-didehydroretinylidene 264.187801 264.4046
Adduct of phenylglyoxal with Arg 266.057909 266.2482
retinal 266.203451 266.4204
Nitroso Sulfamethoxazole Sulfinamide thiol adduct 267.031377 267.2612
Modified GMBS X linker for proteins 267.158292 267.3241
Nitroso Sulfamethoxazole semimercaptal thiol adduct 268.039202 268.2691
CLIP_TRAQ_3 271.148736 271.2976
Geranyl-geranyl 272.250401 272.4681
Cresyl-Saligenin-phosphorylation 276.055146 276.2244
bis(hydroxphenylglyoxal) arginine 282.052824 282.2476
N-acetylglucosamine-1-phosphoryl 283.045704 283.1724
(-)-dehydroepigallocatechin 287.055563 287.2442
Levuglandinyl - arginine lactam adduct 290.176961 290.3939
cis-14-hydroxy-10,13-dioxo-7-heptadecenoic ester 294.183109 294.3859
Light IDBEST tag for quantitation 296.016039 297.1478
Heavy IDBEST tag for quantitation 298.022748 299.1331
Levuglandinyl-lysine anhyropyrrole adduct 298.19328 298.4192
Native cysteine-reactive Tandem Mass Tag® 299.166748 299.4322
cysteine-reactive Sixplex Tandem Mass Tag® 304.177202 304.3962
Accurate mass for 115, 118, 119 & 121 304.19904 304.3081
Representative mass and accurate mass for 113, 114, 304.20536 304.3074
glutathione disulfide 305.068156 305.3076
uridine phosphodiester 306.025302 306.166
Levuglandinyl - arginine hydroxylactam adduct 306.171876 306.3933
C-terminal homoserine lactone and two aminohexanoi 309.205242 309.4039
Oxidized arginine biotinylated with biotin-LC-hydrazid 310.135113 310.4118
was PentylamineBiotin 311.166748 311.4429
Oxidized arginine biotinylated with biotin-LC-hydrazid 312.150763 312.4277
Levuglandinyl-lysine anhydrolactam adduct 314.188195 314.4186
Thio Ether Formation - BTP Adduct 316.138088 316.3759
Levuglandinyl-lysine pyrrole adduct 316.203845 316.4345
Modified SMCC maleimide with 3-(dimethylamino)-1- 321.205242 321.4146
Cross-link of (Iodo)-uracil MP with W,F,Y 322.020217 322.1654
Lactosylation 324.105647 324.2812
Nitroalkylation by Nitro Linoleic Acid 325.225309 325.443
biotinoyl-iodoacetyl-ethylenediamine 326.141261 326.4145
Nitroalkylation by Nitro Oleic Acid 327.240959 327.4589
AMP binding site 329.05252 329.2059
Levuglandinyl - lysine lactam adduct 332.19876 332.4339
ESP-Tag light d0 338.177647 338.4682
NHS-LC-Biotin 339.161662 339.453
N-biotinyl-6-aminohexanoyl 339.161662 339.453
Phosphopantetheine 340.085794 340.333
glucosylgalactosyl hydroxylysine 340.100562 340.2806
Bisphenol A diglycidyl ether derivative 340.167459 340.4129
hydrogenase diiron subcluster 342.786916 342.876
S-guanylation 344.03961 344.1974
phospho-guanosine 345.047435 345.2053
N-iodoacetyl, p-chlorobenzyl-12C6-glucamine 345.097915 345.7754
Levuglandinyl - lysine hydroxylactam adduct 348.193674 348.4333
ESP-Tag heavy d10 348.240414 348.5299
HexNAc1dHex1 349.137281 349.3337
N-iodoacetyl, p-chlorobenzyl-13C6-glucamine 351.118044 351.7313
Oxidized lysine biotinylated with biotin-LC-hydrazide 352.156911 352.4518
Oxidized lysine biotinylated with biotin-LC-hydrazide, 354.172562 354.4676
Biotin polyethyleneoxide amine 356.188212 356.4835
nucleophilic addtion to cytopiloyne 362.136553 362.3738
Hex1HexNAc1 365.132196 365.3331
cholesterol ester 368.344302 368.6383
Oxidized Proline biotinylated with biotin-LC-hydrazide 369.183461 369.4823
Oxidized proline biotinylated with biotin-LC-hydrazide 371.199111 371.4982
2,3,4,6-tetra-O-Acetyl-1-allyl-α-D-galactopyranoside m 372.142033 372.3671
tri-Iodination 377.689944 377.6896
nucleophilic addition to cytopiloyne+H2O 380.147118 380.3891
covalent linkage of maleimidyl coumarin probe (Mole 383.148121 383.3978
Ubiquitination 383.228103 383.446
(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5-ad 386.110369 386.3003
triglutamyl 387.127779 387.3419
5-Iodoacetamidofluorescein (Molecular Probe, Eugene 388.082112 388.3497
HexNAc2 406.158745 406.385
Bodipy modifications onto cysteine 414.167478 414.2135
Biotinyl-iodoacetamidyl-3,6-dioxaoctanediamine 414.193691 414.5196
dipyrrolylmethanemethyl 418.137616 418.3973
fluorescein-5-thiosemicarbazide 421.073241 421.4259
fluorescein-5-maleimide 427.069202 427.3625
Pierce EZ-Link Biotin-HPDP 428.191582 428.6124
O3-(riboflavin phosphoryl) 438.094051 438.3285
Applied Biosystems original ICAT(TM) d0 442.224991 442.5728
desthiobiotin fluorophosphonate 443.291294 443.5603
6-N-biotinylaminohexyl isopropyl phosphate 447.195679 447.5291
was Biotin-maleimide 449.17329 449.5239
Applied Biosystems original ICAT(TM) d8 450.275205 450.6221
Biot_LC_LC 452.245726 452.6106
Puromycin 453.212452 453.4943
flavin mononucleotide 454.088965 454.3279
(-)-epigallocatechin-3-gallate 456.069261 456.3558
S-(4a-FMN) 456.104615 456.3438
High molecular absorption label for proteins 458.162391 458.5306
triiodo 469.716159 469.785
Modification of cystein by withaferin 470.266839 470.5977
High molecular absorption maleimide label for protein 474.250515 474.5747
Sumo mutant Smt3-WT tail following trypsin digestion 484.228162 484.5035
Hex3 486.158471 486.4218
Gygi ICAT(TM) d0 486.251206 486.6253
was Biotin-PEO4-hydrazide 487.246455 487.6134
EDT-iodo-PEO-biotin 490.174218 490.7034
Gygi ICAT(TM) d8 494.30142 494.6746
HexNAc1dHex2 495.19519 495.4749
Photocleavable Biotin + GalNAz on O-GlcNAc 502.202341 502.4757
Hex1HexNAc1dHex1 511.190105 511.4743
4-hydroxy-2-nonenal and biotinamidohexanoic acid hy 511.319226 511.7209
tetraglutamyl 516.170373 516.4559
molybdopterin 521.884073 520.2668
Nalpha-(3-maleimidylpropionyl)biocytin 523.210069 523.6024
thiophosphate labeled with biotin-HPDP 525.142894 525.6658
Maleimide-Biotin 525.225719 525.6183
ADP Ribose addition 541.06111 541.3005
Maleimide-Biotin + Water 543.236284 543.6336
Sulfo-SBED Label Photoreactive Biotin Crosslinker mi 546.208295 546.7053
Sulfo-SBED Label Photoreactive Biotin Crosslinker 547.21612 547.7132
HexNAc2dHex1 552.216654 552.5262
Hex1HexNAc2 568.211569 568.5256
tris(2,4,6-trimethoxyphenyl)phosphonium acetic acid 572.181134 572.5401
10-ethoxyphosphinyl-N-(biotinamidopentyl)decanami 572.316129 572.7405
diacylglycerol 576.511761 576.9334
Biotin polyethyleneoxide (n=3) alkyne 578.317646 578.6611
phytochromobilin 584.263485 584.6621
phycocyanobilin 586.279135 586.678
phycoerythrobilin 588.294785 588.6939
4,4\'-dianilino-1,1\'-binaphthyl-5,5\'-disulfonic acid 592.076278 592.641
tetraiodo 595.612807 595.6815
Ub Fluorescein probe addition 597.209772 597.598
SUMOylation by SUMO-2/3 599.266339 599.5942
SUMOylation by SUMO-1 600.250354 600.5789
EDT-maleimide-PEO-biotin 601.206246 601.8021
hydroxyheme 614.161645 614.4714
heme 616.177295 616.4873
Alkylation by biotinylated form of phenacyl bromide 626.263502 626.727
was 15dB-biotin 626.386577 626.8927
S-diphytanylglycerol diether 634.662782 635.1417
Hex1HexNAc1NeuAc1 656.227613 656.5877
TAMRA fluorophosphonate modification of serine 659.312423 659.7514
was PGA1-biotin 660.428442 660.9504
Cy3 CyDye DIGE Fluor saturation dye 672.298156 672.8335
Cy5 CyDye DIGE Fluor saturation dye 684.298156 684.8442
Azidohomoalanine (AHA) bound to DDDDK-propargylgl 695.280074 695.5723
was ChromoBiotin 695.310118 695.8288
HexNAc2dHex2 698.274563 698.6674
Hex1HexNAc2Pent1 700.253828 700.6403
Methyl-PEO12-Maleimide 710.383719 710.8073
bis-N-I-sulfonerahodamine 713.093079 713.5626
Hex1HexNAc2dHex1 714.269478 714.6668
Hex2HexNAc2 730.264392 730.6662
NHS ester linked Green Fluorescent Bodipy Dye 758.380841 758.7261
Cysteine modified Coenzyme A 765.09956 765.5182
Flavin adenine dinucleotide 783.141486 783.5339
N-acyl diglyceride cysteine 788.725777 789.3049
fluorescent dye that labels cysteines 796.238984 796.8086
Cysteine modifier 820.336015 820.979
Hex3HexNAc1Pent1 821.280102 821.7289
microcin E492 siderophore ester from serine 831.197041 831.6871
SUMOylation by SUMO-2/3 (formic acid cleavage) 845.403166 845.8991
Hex1HexNAc2dHex1Pent1 846.311736 846.7815
Hex1HexNAc2dHex2 860.327386 860.808
Hex2HexNAc2Pent1 862.306651 862.7809
Hex2HexNAc2dHex1 876.322301 876.8074
phosphoribosyl dephospho-coenzyme A 881.146904 881.6335
Hex3HexNAc2 892.317216 892.8068
copper sulfido molybdopterin cytosine dinuncleotide 922.834855 922.067
Hex3HexNAc2P1 923.290978 923.7806
Thiol-reactive dye for fluorescence labelling of protein 940.1999 941.0762
Hex1HexNAc1NeuAc2 947.323029 947.8423
maleimide-3-saccharide 969.366232 969.8975
ExacTag Thiol label mass for 2-4-7-10 plex 972.365219 972.7268
ExacTag Amine label mass for 2-4-7-10 plex 1046.347854 1046.8285
SUMOylation by SUMO-1 (formic acid cleavage) 1203.577168 1204.2859
N-linked glycan core 1216.422863 1217.088
maleimide-5-saccharide 1293.471879 1294.1787
Biantennary (-2 galactose) 1298.475961 1299.1919
Fucosylated biantennary (-2 galactose) 1444.53387 1445.3331
Biantennary (-1 galactose) 1460.528784 1461.3325
molybdenum bis(molybdopterin guanine dinucleotide 1572.985775 1572.0146
Fucosylated biantennary (-1 galactose) 1606.586693 1607.4737
L-selenocysteinyl molybdenum bis(molybdopterin guan 1620.930224 1618.9096
Biantennary 1622.581608 1623.4731
Fucosylated biantennary 1768.639517 1769.6143
Addition of DEDGFLYMVYASQETFG 1970.824411 1972.088
SUMOylation by SUMO-1 after tryptic cleavage 2135.920496 2137.2343
SUMOylation by SUMO-2/3 after tryptic cleavage 3549.536568 3551.6672
Composition
H(-9) C(-5) N(-1) O(-1) S(-1)

H(-7) C(-9) N(-1)
H(-12) C(-6) N(-2) O(-1)
H(-5) C(-8) N(-1)
H(-6) C(-7) O(-1)
H(-9) C(-4) N(-3)
H(-5) C(-8) N(-1) O
H(-6) C(-6) O(-1)
H(-4) C(-6) O(-1)
H(-6) C(-7)
H(-7) C(-3) N(-1) S(-1)
H(-3) C(-6) N(-1)
H(-1) C(-6) N(-1)
H(-7) C(-3) N(-3)
H(-3) C(-7) N(-1) O
H(-5) C(-8) N(-1) S
H(-4) C(-4) N(-2)
H(-4) C(-6)
H(-4) C(-6)
H(-6) C(-3) S(-1)
H C(-5) N(-1)
H(-4) C(-7) O
H(-4) C(-3) O(-2)
H(-9) C(-4) N(-1)
H(-5) C(-7) N(-1) O(2)
H(-5) C(-3) N(-1) O(-1)
H(-7) C(-3) N(-3) O
H(-2) C(-3) N(-2)
H(-2) C(-4) O(-1)
C(-4) O(-1)
H(-2) C(-5)
H(-4) C(-6) O(-1) S
H(-4) C(-6) O
H(-4) C(-2) S(-1)
H(-5) C(-1) N(-3)
H(-2) C(-6) O
H(-2) C(-2) O(-2)
H(-2) C(-2) O(-2)
H(-2) C(-2) O(-2)
H(2) C(-5)
H(-7) C(-3) N(-1)
H(-3) C(-6) N(-1) O(2)
H(-3) C(-1) N(-3)
H(-3) C(-2) N(-1) O(-1)
H(-3) C(-2) N(-1) O(-1)
H(-8) C(-4)
H(-5) C(-2) N(-3) O
H(-1) C(-6) N(-1) S
H(-7) C(-3) N(-3) S
H(-2) C(-3) N(-2) O
H(-2) C(-4)
H(2) C(-3) O(-1)
H(-3) C(-5) N
H(-3) C(-5) N
H(-4) C(-5) O
H(-4) C(-1) S(-1)
H(-4) C(-1) S(-1)
C(-4)
H(-2) C(-5) O
H(-2) C(-1) O(-2)
H(-2) C(-1) S(-1)
H(-4) C(-6) S
H(-4) C(-2) O(-1)
H(-4) C(-2) O S(-1)
C(-1) O(-2)
H(-5) C(-1) N(-3) O
H(-1) N(-3)
H(-1) C(-1) N(-1) O(-1)
H(-6) C(-2) N(-2) O
H(-6) C(-3)
H(-6) C(-3)
H(-2) C(-1) N(-2)
H(-2) C(-2) O(-1)
H(-7) C(-2) N(-3) O(2)
H(-7) C(-3) N(-1) O
H(-3) C(-2) N(-1)
H(-4) C(-3)
C(-1) N(-2)
H(-1) C(-2) N(-1)
H(2) C(-1) N(-2)
C(-2) N(-2) O
H(-1) C(-4) N
H(3) C(-3) N O(-1)
H(-2) C(-3) N(-2) S
H(-2) C(-4) O
H(-2) S(-1)
H(-2) S(-1)
H(2) C(-3)
H(-3) C(-5) N O
H(-3) N(-1) O S(-1)
H(-4) C(-5) O(2)
C(-4) O(-1) S
O(-2)
S(-1)
S(-1)
H(-5) C(-1) N(-1)
H(-1) N(-1) O(-1)
H(-2) C(-1) O(-1)
H(-2) C(-1) O(-1)
H(-2) C(-1) O(-1)
H(-2) C(-1) O S(-1)
H(-2) C(-1) O S(-1)
H(2) C(-5) N(2)
H(2) O(-2)
H(-3) C(-1) N(-1)
H N(-1) O(-1)
H(-4) C(-1) N(-2) O
H(-4) C(-2)
H(-4) C(-2)
N(-2)
C(-1) O(-1)
C(-1) O(-1)
C(-1) O(-1)
H(-5) C(-1) N(-3) O(2)
H(-5) C(-2) N(-1) O
H(-1) C(-1) N(-1)
H(-1) C(-1) N(-1)
H(-6) C(-3) O
H(-2) C(-2) O(-2) S
H(-2) C(-2)
H(-2) C(-3) N(2) O(-1)
H(-7) C(-3) N(-1) S
H(-3) C(-1) N(-3) S
H(-3) C(-2) N(-1) O(-1) S
H(4) N(-2)
H(-1) C(-2) N(-1) O
H(-1) C(-2) N(-1) O
H(-2) C(-2) N(-2) O(2)
H(-2) C S(-1)
H(-5) N(-1)
H(-1) C(-4) N O
H(3) C(-3) N
H(-2) C(-4) O(2)
H(-2) O(-1)
H(-2) O(-1)
H(-2) O S(-1)
H(2) C O(-2)
H(2) C S(-1)
H(-3) N(-1)
H(-3) N(-1)
H(-3) C(-1) N O S(-1)
H C N(-1) O(-1)
H(-4) C(-1)
C(-4) S
H(-4) C(-1) O(2) S(-1)
O(-1)
O(-1)
O(-1)
O S(-1)
H(4) C O(-2)
H(4) C O(-2)
H(-1) N(-1)
H(-1) N(-1)
H(-1) N(-1)
H(-1) C(-1) N O(-1)
H(3) C N(-1) O(-1)
H(3) C N(-1) O(-1)
H(-6) C(-2) O
H(-2) C(-1)
H(-2) C(-1)
H(-2) C(-1)
H(-2) C(-1)
H(-2) C(-1)
H(2) O(-1)
H(-7) C(-2) N(-1) O(2)
H(-3) C(-1) N(-1) O
H N(-1)
H(-4) C(-2) O
H(-4) C(-2) O
C(-1) O(-2) S
H(-1) C(-1) N(-1) O(-1) S
H(-6) C(-3) S
H(-2) C(-2) O
H(-2) C(-3) N(2)
H(-3) C(3) N(-3)
H C(-1) N(-1) O
H(5) N(-1)
C(-1) N(-2) O(2)
H(3) C(-3) N(3) O(-1)
H(2) C(-1) N(-2) S
H(2) C(2) S(-1)
H(-3) C(-1) N(3) S(-1)
C O(-1)
H(4) C(2) S(-1)
H(-1) N O S(-1)
H(3) C N S(-1)
H(3) C N S(-1)
H(-2)
H(-2)
H(-2) O(2) S(-1)
H(2) C O(-1)
H(2) C O S(-1)
H(6) C(2) O(-2)
H(-3) N(-1) O
H(-1)
H N O(-1)
H N O(-1)
H N O(-1)
H(5) C(2) N(-1) O(-1)
H(5) C N O(-2)
H(-4) C(-1) O
H(4) C O(-1)
H(-5) C(-1) N(-1) O(2)
H(-5) C(-2) N O
H(-1) N(-1) O
H(-1) N(-1) O
H(-1) N(-1) O
N(-1) 15N
H(-6) C(-2) O(2)
H(-2) C(-1) O(-1) S
H(-2) C(-1) O
N(-2) 15N(2)
H(2) O(-2) S
O(-1) 18O
H(2)
H(-3) C(-1) N(-1) S
H N(-1) O(-1) S
H(-1) N(-1) 18O
H(-1) N(-1) 18O
N(-3) 15N(3)
H(-3) 2H(3)
H(-4) C(-2) S
N(-4) 15N(4)
C(-1) O
C(-1) O
O(-2) 18O(2)
H(-3) 2H(3) C(-1) 13C
H(-4) 2H(4)
C(-5) 13C(5)
H(-2) C(-2) S
H(-1) Li
C(-5) 13C(5) N(-1) 15N
H(-2) C N(2) S(-1)
C(-6) 13C(6)
H(-3) C(3) N(-3) O
C(-6) 13C(6) N(-1) 15N
C(-6) 13C(6) N(-2) 15N(2)
C N(2) O(-2)
H(-5) N
H(-1) C N O(-1)
C(-9) 13C(9)
H(3) C(-3) N(3)
C(-6) 13C(6) N(-4) 15N(4)
H(2) C(3) N(-2)
H(2) C(2) O(-1)
C(-8) 13C(8) N(-2) 15N(2)
C(-9) 13C(9) N(-1) 15N
H(6) C(3) S(-1)
H C N O S(-1)
H(-9) 2H(9) N(-2) 15N(2)
H(5) C(2) N S(-1)
C
C O(2) S(-1)
H(4) C(2) O(-1)
H(4) C(2) O(-1)
H(-1) C(-4) N O S
H(-1) N
H(3) C N O(-1)
H(3) C N O(-1)
H(7) C(2) N O(-2)
H(-2) O
H(-2) O
H(-2) O
H(2) C
H(2) C
H(2) C
H(2) C
H(2) C
H(2) C
H(6) C(2) O(-1)
H(-3) N(-1) O(2)
H(-3) C(-1) N O
H(-3) C(-1) N O
H C N(-1) O
H C N(-1) O
HN
HN
H(-4) C(-1) O(2)
H(-4) C(-1) O(2)
O(-1) S
O(-1) S
O
O
O
H(4) C O(-2) S
C(4) S(-1)
2H(2) C
H(4) C
H(-1) C(-1) N O
H(3) C N(-1) O(-1) S
H(3) N
H(-1) 2H(3) C
H(-9) 2H(9) C(-6) 13C(6) N(-2) 15N(2)
H(-2) C(-1) S
H(-2) C(-1) O(2)
H(-1) F
H(2) C(4) O(-2)
H(-1) 2H(3) 13C
H(-3) C(-1) N(-1) O S
H(-3) C(3) N(-1)
H C(4) N(-1) O(-1)
H(5) N
C(-1) O(2)
H(-3) 2H(3) C(-1) 13C O
H(-2) Mg
H(-1) Na
H(2) C(2) N(2) O(-2)
H C(2) N O(-1)
H C(2) N O(-1)
H(-4) N(2)
H(2) C(-5) 13C(6) N(-4) 15N(4)
H(-1) C N
H(3) C(2) N O S(-1)
H(3) C N(3) S(-1)
H(7) C(3) N S(-1)
H(2) C(3) N(-2) O
H(2) C(2)
H(2) C(2)
H(2) C(2) O(2) S(-1)
H(6) C(3) O(-1)
HCN
HCN
H(5) C(2) N O(-1)
H(5) C(2) N O(-1)
H(5) C N(3) O(-2)
CO
CO
CO
N(2)
H(4) C(2)
H(4) C(2)
H(4) C(2)
H(4) C(2)
H(4) C(2)
H(4) C N(2) O(-1)
H(-1) 2H(3) C(-6) 13C(7) N(-4) 15N(4)
H(-1) N O
H(-1) N O
H(3) C N
H(5) C(2)
H(5) C(2)
H(-2) O(2)
H(-2) O(2)
H(-2) C(5) N(-2)
H(2) C O(-1) S
H(2) C O
H(2) C O
H(2) C O
HNO
H(5) C N
H(-4) C(-1) O S
S
S
S
O(2)
O(2)
C(4) O S(-1)
H(4) C(5) O(-2)
2H(4) C(2)
H(3) C(5) N(-1) O(-1)
H(-2) C(-1) O S
H(-2) C(3)
H(2) S
H(2) C(4) O(-1)
H(2) C(3) N(2) S(-1)
H(4) C(-4) 13C(6)
2H(4) 13C(2)
H(-3) C(3) N(-1) O
Cl
H C(4) N(-1)
C(2) N(2) O(-1)
H(4) C(-4) 13C(6) N(-2) 15N(2)
H(-2) 2H(6) 13C(2)
H(3) C(3) N O(-1)
H(-2) Ca
H(-1) K
H(-2) C N(2)
H(2) C(3)
H(4) C(-4) 13C(6) N(-4) 15N(4)
H C(2) N
C(2) O
C(2) O
C N(2)
H(4) C(3)
H(4) C(3)
H(3) C(2) N
H(3) C(2) N
H(7) C(3) N O(-1)
H(7) C(2) N(3) O(-2)
H(2) C(2) O
H(2) C(2) O
H(2) C N(2)
H(2) C N(2)
H(6) C(3)
H(6) C(3)
H(6) C(3)
H(6) C(2) N(2) O(-1)
HCNO
HCNO
H N(3)
H(5) C(2) N
C O(2)
C O(2)
H(4) C(2) O(-1) S
H(4) C(2) O(-1) S
H(4) C(2) O
H(4) C(2) O
H(4) C(6) S(-1)
H(-1) N O(2)
H(-1) 2H(3) C(2) O
H(2) C S
H(2) C S
H(2) C(5) O(-1)
H(-2) 2H(4) C(2) O
H(-2) 2H(6) C(-6) 13C(8) N(-4) 15N(4)
S(-1) Se
O(3)
C(4)
H(2) C(-4) 13C(6) O
H(4) C(5) O(-1)
H(3) C(5) N(-1)
H(3) C(5) N(-1)
H(-2) C(3) O
H(2) C(4)
H(2) C(-4) 13C(6) N(-2) 15N(2) O
H(2) C(3) N(2) O(-1)
H(7) C(3) N(3) S(-1)
H(-2) Fe
H(-3) F(3)
H(2) C(3) O
H(2) C(3) O
H C(6) N S(-1)
H(5) C(2) N(3) O(-1)
H(-2) Ni
H(4) C(3) O
H(4) C(3) O
H(8) C(4)
H(8) C(4)
H(3) C(2) N O
H(3) C(2) N O
H(3) C(2) N O
H(3) C(2) N O
H(3) C N(3)
H(3) C(6) N O(-2)
H(7) C(3) N
H(-2) C(5)
H(2) C(2) O(2)
H(2) C(2) O(2)
H(2) C(2) O(2)
H(2) C(6) O(-1)
H(4) C(2) N O
H(5) C(2) N O(-1) S
H(4) 13C(3) O
H 2H(3) C(3) O
H(5) C N(3)
H(7) C(3) O
H(4) C(2) S
H(4) C(2) S
H(2) 13C(2) O(2)
H(4) C(6) O(-1)
H(4) C(6) O S(-1)
H(-2) Zn
H(-1) Cu
H(2) C(5)
H(2) C(5)
H 2H(4) C(2) N O(-1) S
C(4) O
H(2) C(4) O
H(2) C(3) N(2)
H(4) C(3) N(2)
H(8) C(5)
H(7) C(3) N(3) O(-1)
Cl(2)
H(2) C(3) O(2)
H(6) C(4) O
H(5) C(3) N O
H(5) C(3) N O
H(5) C(7) N O(-2)
H(9) C(4) N
H(9) C(4) N
H(4) C(3) O(2)
H(4) C(3) O(2)
H(4) C(3) O(2)
H(4) C(7) O(-1)
2H(4) C(3) N(2)
H(-1) C(5) N
H(5) C(3) O(2)
H(6) C(3) S
H(2) 2H(3) C(3) N O
H(4) C(2) O(-1) S(2)
H(4) C(2) O S
H(4) C(6)
H(4) C(6)
H(4) C(6)
H(-1) Br
H(3) C O(2) P
H(6) C(6)
Se
O(3) S
H O(3) P
H(4) C(4) N(2)
H(-1) C(3) N O(2)
H(5) C(8) N S(-1)
H(3) C(7) N O(-1)
H(7) C(4) N O
H(7) C(3) N(3)
H(11) C(5) N
H(2) C(3) O(3)
H(6) C(4) O(2)
H C(6) N
H(5) C(3) N S
H(5) C(3) N O(2)
H(9) C(4) N O(-1) S
H(9) C(4) N O
H(4) C(3) O S
H C(-9) 13C(9) O(3) P
H(3) C(6) N
H(6) C(7)
H(2) 2H(5) C(4) N O
H(4) C(6) O
H(3) C O(3) P
H(6) C(6) O
H N O(3) S
H O(2) P S
H(3) C(4) N O(2)
H(11) C(6) N
H(5) C(4) N O(2)
H(5) C(8) N O(-1)
H(9) C(5) N O
H(9) C(4) N(3)
H(4) C(4) O(3)
H(4) C(4) O(3)
H(8) C(4) N(2) O
H(5) C(2) As
H(4) C(7) O
H(4) 13C(4) O(3)
2H(4) C(4) O(3)
H(3) C(2) N O S(-1) Se
H(3) C(6) N O
H(3) C(6) N O
H(7) C(7) N
H(-1) Ag
H(6) C(7) O
H(6) C(7) O
H(5) C(4) N(5) O S(-1)
H(5) C(2) O(3) P
H(5) C(2) O(3) P
H(4) C(6) O(2)
H(-1) 2H(4) C(6) N O
H 2H(3) C(6) N O
H(7) C(6) N O
H(5) C(5) N O(2)
H(3) 13C(6) N O
H(9) C(6) N O
H(8) C(6) O(2)
H(11) C(6) N O
H(6) C(4) N(2) O(2)
H(5) C(8) N
H(-1) 2H(4) 13C(6) N O
H(4) C(4) O(4)
H(4) C(3) N O(2) P
H(8) C(8) N
H(2) 2H(4) C(4) N(2) O(2)
H(5) C(3) N O(2) S
H(5) C(7) N O
H(5) C(7) N O
H(8) C(4) O(2) S
H(9) C(4) O(2) P
H(6) 13C(4) 15N(2) O(2)
H(6) C(-2) 13C(6) N(2) O(2)
H(7) C(7) N O(-1) S
H(7) C(3) O(3) P
H(6) C(-2) 13C(6) 15N(2) O(2)
H(10) C(7) N(2)
H(6) C(2) N O(3) P
2H(5) C(7) N O
H(7) C(6) N O(2)
H(-1) I
H(2) 2H(6) C(4) O(2) S
H(14) C(8) O
H(9) C(6) N O(2)
H(13) C(7) N O
H(14) C(7) N O
H(7) C(5) N O(3)
H(7) C(5) N O(3)
H(7) C(9) N
H(6) C(5) O(4)
H(2) 2H(5) C(6) N O(2)
H(10) 2H(3) C(7) N O
H(4) C(4) O(5)
H(4) C(8) O(2)
H(7) 2H(6) C(7) N O
H(6) C(7) N(2) O
H(5) C(7) N O(2)
H(4) C(3) O(4) S
H(8) C(4) O S(2)
H(9) C(4) O(3) P
H(12) C(9) O
H(4) 2H(9) C(7) N O
H(5) 2H(9) C(7) N O
H(10) C(8) O(2)
H(14) C(9) O
H(12) C(7) N(2) O
H(12) C(7) N(2) O
H(12) C(6) 13C N(2) O
H(2) 2H(6) C(4) O S(2)
H(9) C(6) N O(3)
H(15) C(7) N(2) O
H(8) C(6) O(4)
H(8) C(6) O(4)
H(12) C(6) 13C N 15N 18O
H(12) C(4) 13C(3) N 15N O
H(12) C(4) 13C(3) N 15N O
H(4) 2H(6) C(8) O(2)
H(12) C(5) 13C(2) N(2) 18O
H(7) C(5) N O(2) S
H(6) C(9) O(2)
dHex
H(8) C(5) O(5)
H(7) C(8) N S
H(4) C(5) N(5) O
H(3) C(6) N O(2) S
H(10) C(4) O(2) P S
H(7) C(3) O(5) P
H(14) C(9) O(2)
H(14) C(8) N(2) O
H(18) C(10) O
H(5) C(6) N O(2) S
H(-2) Br(2)
H(12) C(8) O(3)
H(16) C(9) O(2)
H(18) C(9) O(2)
H(3) 13C(6) N O(2) S
H(9) C(6) N O(2) S
H(9) C(6) N O(2) S
H(2) O(6) P(2)
H(8) C(6) O(5)
H(5) 13C(6) N O(2) S
H(11) C(6) N O(4)
Hex
H(15) C(7) O(2) P
H(9) C(9) N S
H(13) C(6) O(3) P
H(7) C(7) O(3) P
H(6) C(11) O(2)
H(6) C(10) N(2) O
H(19) C(9) N(2) O
H(8) C(11) O(2)
H(7) C(6) N O(2) S(-1) Se
H(13) C(7) N(2) O(3)
H(6) C(9) N(2) S
H(16) 2H(3) C(9) N(2) O
H(5) C(13) N
H(8) C(6) O(6)
H(2) 2H(5) C(6) N O(2) S(-1) Se
O Hex
H(9) C(8) N O(2) S
H(4) C(7) O(4) S
H(14) C(9) N O S
H(20) C(10) N(2) O
H(12) C(8) O S(2)
H(15) 2H(5) C(10) N(2) O
H(10) C(10) N(2) O(2)
H(8) C(6) O(3) S(2)
Hep
H(9) C(7) N(5) O(2)
H(14) C(9) N(3) O(2)
H(16) C(10) N(2) O(2)
H(12) C(5) N O(5) P
H(3) C(6) N(2) O(4) S
H(13) C(9) N O(2) S
Hg
HexNAc
H(2) C(6) N(2) O(4) F(2)
H(24) C(15)
H(22) C(14) O
H(24) C(14) O
H(11) C(6) N O(3) S(2)
H(10) C(6) O(4) S(2)
H(26) C(14) O
H C(6) N(3) O(6)
H(5) C(7) N O(3) S(2)
H(7) C(9) N O Cl(2)
H(22) C(15) O
H(8) C(10) N(2) O(4)
H(24) C(15) O
H(5) C 13C(6) N O(3) S(2)
H(20) C(12) N(2) O(2)
H(15) C(10) N(3) O S
H(20) C(11) 13C N(2) O(2)
H(14) C(10) N(2) O(2) S
H(17) C(10) N(3) O(3)
H(29) C(14) N O
H(16) C(10) N(2) O(4)
H(8) C(8) N O(5) P
H(20) C(8) 13C(4) N 15N O(2)
H(14) C(9) N O(4) S
H(11) C(12) N O(2) S
H(22) C(15) O(2)
H(17) C 13C(9) N(3) O(3)
H(28) C(16) O
H(15) C(12) N O(4)
H(30) C(16) O
H(16) C(10) N(4) O S
H(16) C(16) O(2)
H(15) C(10) N(3) O(2) S
H O(3) P Hex
H(13) C(9) N(3) O(5)
H(12) C(10) O(7)
H(15) C(9) 13C N(2) O(5)
H(-2) I(2)
H(10) C(10) N(3) O(3) S
H(12) C(9) N(6) O(3)
H(12) C(11) N O Br
H(15) C(12) N O(5)
H(14) C(10) N(2) O(6)
H(18) C(10) N(4) O(2) S
H(24) C(20)
H(10) C(16) O(4)
H(26) C(20)
H(9) C(10) N(3) O(4) S
H(21) C(13) N(3) O(3)
H(10) C(10) N(3) O(4) S
H(20) C(11) 13C N(3) O(4)
H(32) C(20)
H(13) C(14) O(4) P
H(10) C(16) O(5)
H O(3) P HexNAc
H(11) C(15) O(6)
H(26) C(19) N(-2) O(4)
H(26) C(17) O(4)
H(13) C(12) N(2) O(2) Br
H(13) C(10) 13C(2) N(2) O(2) Br
H(26) C(20) O(2)
H(25) C(14) N(3) O(2) S
H(25) C(10) 13C(4) N(2) 15N O(2) S
H(24) C(8) 13C(6) N(2) 15N(2) O(3)
H(24) C(7) 13C(7) N(3) 15N O(3)
H(15) C(10) N(3) O(6) S
H(11) C(9) N(2) O(8) P
H(26) C(19) N(-2) O(5)
H(27) C(16) N(3) O(3)
H(22) C(15) N(2) O(3) S
H(25) C(15) N(3) O(2) S
H(24) C(15) N(2) O(3) S
H(26) C(20) O(3)
H(21) C(22) P
H(28) C(20) O(3)
H(27) C(17) N(3) O(3)
H(11) C(9) N(2) O(9) P
Hex(2)
H(31) C(18) N O(4)
H(22) C(14) N(4) O(3) S
H(33) C(18) N O(4)
H(12) C(10) N(5) O(6) P
H(28) C(20) O(4)
H(26) C(16) N(4) O(2) S
H(25) C(16) N(3) O(3) S
H(25) C(16) N(3) O(3) S
H(21) C(11) N(2) O(6) P S
O Hex(2)
H(24) C(21) O(4)
H(-1) C(5) N(2) O(5) S(2) Fe(2)
H(11) C(10) N(5) O(7) P
H(12) C(10) N(5) O(7) P
H(20) C(15) N O(6) Cl
H(28) C(20) O(5)
H(16) 2H(10) C(16) N(4) O(2) S
dHex HexNAc
H(20) C(9) 13C(6) N O(6) Cl
H(24) C(16) N(4) O(3) S
H(26) C(16) N(4) O(3) S
H(28) C(16) N(4) O(3) S
H(22) C(19) O(7)
Hex HexNAc
H(44) C(27)
H(27) C(16) N(5) O(3) S
H(29) C(16) N(5) O(3) S
H(24) C(17) O(9)
H(-3) I(3)
H(24) C(19) O(8)
H(21) C(20) N(3) O(5)
H(29) C(16) N(7) O(4)
H(19) C(13) N(6) O(6) P
H(21) C(15) N(3) O(9)
H(14) C(22) N O(6)
HexNAc(2)
H(21) B C(20) N(4) O(3) F(2)
H(30) C(18) N(4) O(5) S
H(22) C(20) N(2) O(8)
H(15) C(21) N(3) O(5) S
H(13) C(24) N O(7)
H(32) C(19) N(4) O(3) S(2)
H(19) C(17) N(4) O(8) P
H(34) C(20) N(4) O(5) S
H(42) C(22) N(3) O(4) P
H(34) C(19) N(3) O(5) P S
H(27) C(20) N(5) O(5) S
H(26) 2H(8) C(20) N(4) O(5) S
H(36) C(22) N(4) O(4) S
H(27) C(22) N(7) O(4)
H(19) C(17) N(4) O(9) P
H(16) C(22) O(11)
H(21) C(17) N(4) O(9) P
H(26) C(22) N(4) O(5) S
H C(6) O I(3)
H(38) C(28) O(6)
H(32) C(27) N(5) O(3)
H(32) C(20) N(6) O(8)
Hex(3)
H(38) C(22) N(4) O(6) S
H(37) C(21) N(5) O(6) S
H(34) C(20) N(4) O(4) S(3)
H(30) 2H(8) C(22) N(4) O(6) S
dHex(2) HexNAc
H(30) C(19) N(6) O(10)
dHex Hex HexNAc
H(45) C(25) N(5) O(4) S
H(28) C(20) N(4) O(12)
H(11) C(10) N(5) O(8) P S(2) Mo
H(33) C(23) N(5) O(7) S
H(34) C(19) N(4) O(5) P S(3)
H(35) C(23) N(5) O(7) S
H(21) C(15) N(5) O(13) P(2)
H(37) C(23) N(5) O(8) S
H(34) C(25) N(6) O(4) S(2)
H(35) C(25) N(6) O(4) S(2)
dHex HexNAc(2)
Hex HexNAc(2)
H(33) C(29) O(10) P
H(49) C(27) N(4) O(5) P S
H(68) C(37) O(4)
H(42) C(26) N(8) O(7)
H(36) C(33) N(4) O(6)
H(38) C(33) N(4) O(6)
H(40) C(33) N(4) O(6)
H(20) C(32) N(2) O(6) S(2)
C(6) O I(4)
H(29) C(31) N(6) O(7)
H(37) C(23) N(9) O(10)
H(36) C(23) N(8) O(11)
H(39) C(25) N(5) O(6) S(3)
H(30) C(34) N(4) O(4) Fe
H(32) C(34) N(4) O(4) Fe
H(38) C(29) N(8) O(6) S
H(54) C(35) N(4) O(4) S
H(86) C(43) O(2)
Hex HexNAc NeuAc
H(46) C(37) N(3) O(6) P
H(60) C(36) N(4) O(5) S
H(44) C(37) N(4) O(6) S
H(44) C(38) N(4) O(6) S
H(37) C(26) N(11) O(14) S(-1)
H(45) C(34) N(7) O(7) S
dHex(2) HexNAc(2)
Pent Hex HexNAc(2)
H(58) C(32) N(2) O(15)
H(30) C(31) N(4) O(6) S I
dHex Hex HexNAc(2)
Hex(2) HexNAc(2)
H(53) B C(37) N(6) O(6) F(2) S
H(34) C(21) N(7) O(16) P(3) S
H(31) C(27) N(9) O(15) P(2)
H(96) C(51) O(5)
H(39) C(39) N(4) O(9) F(3) S
H(52) C(35) N(10) O(9) S(2)
Pent Hex(3) HexNAc
H(37) C(36) N(3) O(20)
H(55) C(37) N(11) O(12)
Pent dHex Hex HexNAc(2)
dHex(2) Hex HexNAc(2)
Pent Hex(2) HexNAc(2)
dHex Hex(2) HexNAc(2)
H(42) C(26) N(7) O(19) P(3) S
Hex(3) HexNAc(2)
H(24) C(19) N(8) O(15) P(2) S(3) Cu Mo
P Hex(3) HexNAc(2)
H(48) C(39) N(4) O(15) S(4)
Hex HexNAc NeuAc(2)
H(59) C(37) N(7) O(23)
H(50) C(23) 13C(12) N(8) 15N(6) O(18)
H(52) C(25) 13C(12) N(8) 15N(6) O(19) S
H(81) C(53) N(13) O(19)
Hex(5) HexNAc(2)
H(79) C(49) N(7) O(33)
Hex(3) HexNAc(4)
Hex(4) HexNAc(4)
H(47) C(40) N(20) O(26) P(4) S(4) Mo
H(47) C(40) N(20) O(26) P(4) S(3) Se Mo
Hex(5) HexNAc(4)
H(122) C(89) N(18) O(31) S
H(137) C(90) N(21) O(37) S
H(224) C(150) N(38) O(60) S
Agilent Common LC/MS Contaminants Common LC/MS Contaminants - CIGS
This is a list of contaminants that have been reported with LC/MS Quad and Trap systems. It is not exhaustive a
Mass Ionization Compound(s)
Multiple fragments with +44 mass interval ESI Pos PEG
102 ESI Pos Triethylamine (TEA)
APCI
106 (M-H)-, 108 (M+H)+ Pos/Neg
Silicone based
Trifluoroacetic acid
113 ESI Neg (TFA)
114 ESI Pos ??
116 ESI Pos Detergent
Acetate adducts of a
fluorinated polymer
(PTFE).
141.0197 C4H5O2F3
223.0278 ESI Neg C6H6O2F6
305.0345 C8H7O2F9
387.0421 C10H8O2F12
469.043 C12H9O2F15
551.034 C14H10O2F18
Sodium adducts of a
fluorinated polymer
(PTFE).
104.9919 C2HF3Na
186.9941 C4H2F6Na
268.9968 C6H3F9Na
350.9996 C8H4F12Na
433.0012 ESI Pos C10H5F15Na
515.0013 C12H6F18Na
596.9869 C14H7F21Na
678.9799 C16H8F24Na
760.9734 C18H9F27Na
842.9773 C20H10F30Na
924.9744 C22H11F33Na
ESI Pos
149* Red Bloom Algae
APCI Pos
APCI Pos
ESI Pos
149, 209, 223, 237, 255, 391 Phthalates
256, 284 ESI Pos Nylon 66
311, 352, 640 ESI Pos ??
331+ peaks 300 to 700 amu ESI Pos Ethylene propylene
301, 341, 360, 689, 699 ESI Pos ??
ESI Pos Polysiloxane
371, 445, 519, 593, 667, 741 APCI Pos [O-Si(CH3)2-]n
149, 391 ESI Pos Phthalates
453, 472 ESI Pos ??
431, 481, 531, 581, 631, 681 ESI Pos Fluoronated polymer
122, 123.9, 132, 134, 144.9, 146.9, 258, 815 ESI Pos ??
536, 610 APCI Pos ??
* Also attributed to phthalates.
LC/MS Contaminants - CIGS
ap systems. It is not exhaustive and the specific natures of most of the compounds have not been identified.
Source(s)
Cap Pump EMPV (normal mode)
Common LC buffer, very persistent.
Tubing, column, etc.
Possibly o-rings in source
Common LC buffer used in ESI Pos
mode. Will see acetate anion as a
background contaminate in ESI Neg
mode.
Plastic N2 gas tubing.
CDS bottles.
*MSD1 SPC, time=1.000:25.000 of ANGLIAN\BAN0325A.D
141.0
100
Max: 60812
80
222.9
60
From lithium grease used on 1100 LC
304.8
pump modules.
386.8
40
468.8
59.0
20
550.7
244.8
194.8
344.8
142.0
305.8
387.8
430.7
469.7
632.7
580.6
276.8
526.7
680.5
744.5
794.5
99.0
0 200 400 600 800 1000 1200 m/z

*MSD1 SPC, time=1.000:25.000 of ANGLIAN\BAP0325A.D
102.2
100
Max: 391839
80
88.2
60
40
From lithium grease used on 1100 LC
105.1
pump modules.
187.0
20
269.0
515.0
103.2
351.0
433.0
143.2
597.0
679.0
761.0
843.0
225.1
469.0
0 200 400 600 800 1000 1200 m/z
Water purification system; water solvent
bottle
Plastics.
(Nalgene bottles, tubing)
Altech nylon filters.
Column bleed
Seals in CDS valves. You should only see
this contaminate ion during tuning.
Binary pump
Pump seals and/or contaminated Teflon
frit
C-18 column bleed & common air
contaminant. May also come from spray
chamber vent.
Plasticizers – Tygon tubing, solvents like
methanol, and nitrogen generators.
Binary pump.
(unknown contaminant)
New style pump seals (p/n 5063-6589) +
using ACN/water as mobile phase. See
MS News #114.
Water
Silicone rubber sleeve on heater.
e and the specific natures of most of the compounds have not been identified.
Remedy
Run Cap pump in micro mode with MS.
Passivate LC with 5-10% acetic acid in mobile phase. Note: If TEA is used regularly, it is better to have
PEEK tubing & columns dedicated for TEA use.
Possible change in o-ring material under investigation
Rinse LC system. If need to continue to use TFA as buffer, don’t scan down to 113.
Use the teflon N2 gas tubing supplied with the system.
Rinse CDS bottles with solvent before adding calibrant
*MSD1 SPC, time=1.000:25.000 of ANGLIAN\BAN0325A.D
141.0
100
Max: 60812
80
222.9
60
304.8
386.8
40
468.8
59.0
20
550.7
244.8
194.8
344.8
142.0
305.8
387.8
430.7
469.7
632.7
580.6
276.8
526.7
680.5
744.5
794.5
99.0
0 200 400 600 800 1000 1200 m/z

*MSD1 SPC, time=1.000:25.000 of ANGLIAN\BAP0325A.D
102.2
100
Max: 391839
80
88.2
60
40
105.1
187.0
20
269.0
515.0
103.2
351.0
433.0
143.2
597.0
679.0
761.0
843.0
225.1
469.0
0 200 400 600 800 1000 1200 m/z
Run water purification system for 30 minutes before taking water; boil water; bake solvent bottle in muffle
furnace at 400C.
Rinse plasticware with isopropal alcohol. Minimize use of low-density polyethylene plasticware. Use
Nalgene (high-density polyethylene or polypropylene) or teflon plasticware.
Rinse LCMS system with G1969-85025 Flushing Solvent (25/25/50 IPA/Cyclohexane/ACN). Place
carbon traps in gas lines (HT3-4 For N2 – upstream from standard zeolyte trap; HT3-2 for helium)
Don’t use nylon filters to filter solvents.
From non-Agilent ODS columns under acidic conditions.
Replace calibrant in CDS bottles with acetonitrile or IPA solvent, then select Flush Calibrant System from
Instrument menu in MSD Tune view to flush the calibrant system overnight (min. 8 hours).
Pump was replaced to fix problem
1. Check pH compatibility of column and consider ZORBAX SB or XDB phases for extended pH.
2. Replace column if it is old.
3. Remove exhaust line from waste bottle & check background levels.
Pump was replaced to fix problem
If possible, switch to MeOH/water or IPA/water as mobile phase, or replace pump seals with yellow
polypropylene seals (p/n 0905-1420)
Replace filters on MilliQ system. May also be leeching from tubing in MilliQ system. Apparently, "high-
end" system uses cleaner (teflon) tubing.
Try to bake vaporizer at 500C overnight. If that doesn’t help, replace vaporizer.
Contaminants observed in LC-MS background
Accurate Mass ( Mode
m/z
42 42.0338 +
59 59.0604 +
64 64.0158 +
65 65.0597 +
79 79.0212 +
83 83.0604 +
101 101.0032 +
102 102.1277 +
105 105.0423 +
120 120.0478 +
142 142.0297 +
122 122.0812 +
123 123.0917 +
130 130.159 +
144 144.1747 +
146 146.0689 +
150 150.1277 +
153 153.1386 +
157 157.0351 +
159 158.964 +
179 179.0171 +
186 186.2216 +
214 +
225 225.1961 +
239/241 +
242 242.2842 +
243 243.1168 +
235 235.0491 +
257 257.031 +
273 273.1274 +
279 279.1591 +
282 282.2793 +
301 301.141 +
317 317.115 +
338 338.3417 +
360 360.3237 +
391 391.2843 +
413 413.2662 +
425 +
429 429.2402 +
449 449.385 +
454 454.2928 +
798 798.5878 +
803 803.5432 +
231, 522, 550 +
297, 371, 445, 519 (+74n) +
355, 429, 503, 593, 667, 741, 815 (+74n) +
538 , 556, 574 +
Repeating units observed in LC-MS background

Ion Mass (Da) Accurate Mass ( Mode
+14n 14.0157 +
+15n 15.9949 +
+18n 18.0106 +/-
+28n 28.0313 +
+32n 32.0262 +
+41n 41.0266 +
+42n 42.047 +
+44n 44.0262 +
+50n 49.9968 +
+53n 53.0032 +
+56n 56.0626 +
+58n 58.0419 +
+58n 57.9586 +
+63n 63.032 +
+68n 67.9874 +/-
+72n 72.0395 +
+74n 74.0188 +/-
+74n 73.9326 +
+77n 77.0477 +
+78n 78.0139 +
+82n 82.0031 +/-
+114n 113.9929 -
+122n 121.9383 -
+136n 135.9748 +/-
+162n 162.0528 +
+226n 226.1681 +
+288n 288.1371 -
Mass difference ± Origin
0.984016 OH ↔ NH2, e.g. de-amidiation, CHNO compounds
1.99566322 F ↔ OH, halogen exchange with hydroxy group (typically -F + OH)
2.01565 ± 2H, opening or forming of double bond
4.955395 Na+↔ NH4+, salt adduct
7.00467078 F ↔ CN, halogen exchange with cyano group
8.96577868 Cl ↔ CN, halogen exchange with cyano group
13.979265 O ↔ 2H, e.g. Oxidation follwed by H2O elimination
14.01565 ± CH2, alkane chains, waxes, fatty acids, methylation
14.01565 -[C3H6ON] ↔ -[C2H4ON], acrylamide versus iodoacetamide in cysteine alkylation (gels)
15.973937 Na+↔ K+, salt adduct
15.977156 S ↔ O, sulfur compounds
15.994915 ± O, e.g. oxidation/reduction
17.026549 ± NH3, ammonium adduct/neutral ammonium loss
17.026549 NH4+ ↔ H+, salt adduct
17.96611268 Cl ↔ OH, halogen exchange with hydroxy group (typically -Cl + OH)
17.99057822 F ↔ H, halogen exchange
18.010565 ± H2O, water addition/loss
18.994581 CN ↔ COOH, nitrile compounds
20.929332 K+↔ NH4+, salt adduct
21.981944 Na+↔ H+, salt adduct
24.995249 CN ↔ H, nitrile compounds
27.010899 ± HCN, nitrile compounds
27.994915 ± CO
28.006148 - 2N, nitrogen loss, e.g. azido compounds (N2)
28.0313 ± C2H4, natural alkane chains such as fatty acids
29.97418 NO2 ↔ NH2, nitro compounds
29.997989 -NO, nitroso compounds
31.972071 ± S, sulfur compounds
31.98983 ± 2O, oxygen loss
33.021464 - NH2OH, loss from hydroxamic acids
33.96102768 Cl ↔ H, halogen exchange
33.987721 ± H2S, sulfur compounds
37.955881 K+↔ H+, salt adduct
37.989162 2CN ↔ 2COOH, nitrile compounds
40.0313 +(C3H6O - H2O), acetone condensation after dehydration
42.010565 ± COCH2
42.04695 ± C3H6, propylation
43.005814 ± CONH (wrong calc. in ref.)
43.94948442 79Br ↔ Cl, halogen exchange (typically -Br +Cl)
43.98983 ± CO2
45.94743792 81Br ↔ Cl, halogen exchange (typically -Br +Cl)
47.966986 ± SO, sulfur compounds
52.9152631 79Br ↔ CN, halogen exchange with cyano group
54.9132166 81Br ↔ CN, halogen exchange with cyano group
56.0626 ± C4H8, butylation
58.00548 ± CO2CH2
58.041865 +C3H6O, acetone condensation
61.9155971 79Br ↔ OH, halogen exchange with hydroxy group (typically -Br + OH)
63.9135506 81Br ↔ OH, halogen exchange with hydroxy group (typically -Br + OH)
63.961901 ± SO2, sulfur compounds
63.998286 -CH3SOH, specific loss from singly oxidized methionine residues
77.9105121 79Br ↔ H, halogen exchange
79.9084656 81Br ↔ H, halogen exchange
79.956816 ± SO3, sulfur compounds
91.93562072 I ↔ Cl, halogen exchange (typically -I +Cl)
97.967381 ± H2SO4, sulfur compounds
97.976897 ± H3PO4, phosphorous compounds
100.9013994 I ↔ CN, halogen exchange with cyano group
109.9017334 I ↔ OH, halogen exchange with hydroxy group (typically -I + OH)
125.8966484 I ↔ H, halogen exchange
146.05791 ± [Deoxy-Hexose-H2O, C6O4H10], e.g. Fucose
162.052825 ± [Hexose-H2O, C6O5H10], e.g. Glucose, Galactose, Mannose, Fructose
164.068475 ± [Deoxy-Hexose-H2O, C6O5H12], e.g. Fucose
176.03209 ± [Glucuronic acid-H2O, C6O6H8]
180.06339 ± [Hexose, C6O6H12], e.g. Glucose, Galactose, Mannose, Fructose
194.042655 ± [Glucuronic acid, C6O7H10]
203.079374 ± [HexNAc-H2O, C8O5NH13], N-acetylhexoseamine
206.05791 + sinapic acid - H2O, (C11H12O5-H2O), MALDI-matrix for proteins, possible photo- or condensat
221.089939 ± [HexNAc, C8O6NH15], N-acetylhexoseamine
289.073243 ± [Glutathione-H2O,C10O5N3SH15]
291.095419 ± [Neu5Ac-H2O, C11O8NH17], N-acetylneuraminic acid, sialic acid, NANA
305.068158 ± [Glutathione+O-H2O, C10O6N3SH15]
307.083808 ± [Glutathione, C10O6N3SH17]
309.105984 ± [Neu5Ac, C11O9NH19], N-acetylneuraminic acid, sialic acid, NANA
324.10565 ± [Sucrose-H2O, C12O10H20]
342.116215 ± [Sucrose, C12O11H22]
484.171011 +Tetraphenyl-tetramethyl-trisiloxane, (C28H32O2Si3), ( from silicon-based diffusion pump oil (DC
546.186661 +Pentaphenyl-trimethyl-trisiloxane, (C33H34O2Si3), ( from silicon-based diffusion pump oil (DC70
Table of the most common phthalates

Name Acronym Structural formula
Dimethyl phthalate DMP C6H4(COOCH3)2

Diethyl phthalate DEP C6H4(COOC2H5)2
Diallyl phthalate DAP C6H4(COOCH2CH=CH2)2
Di-n-propyl phthalate DPP C6H4(COO(CH2)2CH3)2
Di-n-butyl phthalate DBP C6H4(COO(CH2)3CH3)2
Diisobutyl phthalate DIBP C6H4(COOCH2CH(CH3)2)2
Butyl cyclohexyl phthalate BCP CH3(CH2)3OOCC6H4COOC6H11
Di-n-pentyl phthalate DNPP C6H4(COO(CH2)4CH3)2
Dicyclohexyl phthalate DCP C6H4(COOC6H11)2
Butyl benzyl phthalate BBP CH3(CH2)3OOCC6H4COOCH2C6H5
Di-n-hexyl phthalate DNHP C6H4(COO(CH2)5CH3)2
Diisohexyl phthalate DIHxP C6H4(COO(CH2)3CH(CH3)2)2
Diisoheptyl phthalate DIHpP C6H4(COO(CH2)4CH(CH3)2)2
Butyl decyl phthalate BDP CH3(CH2)3OOCC6H4COO(CH2)9CH3
Di(2-ethylhexyl) phthalate DEHP, DOP C6H4(COOCH2CH(C2H5)(CH2)3CH3)2
Di(n-octyl) phthalate DNOP C6H4(COO(CH2)7CH3)2
Diisooctyl phthalate DIOP C6H4(COO(CH2)5CH(CH3)2)2
n-Octyl n-decyl phthalate ODP CH3(CH2)7OOCC6H4COO(CH2)9CH3
Diisononyl phthalate DINP C6H4(COO(CH2)6CH(CH3)2)2
Diisodecyl phthalate DIDP C6H4(COO(CH2)7CH(CH3)2)2
Diundecyl phthalate DUP C6H4(COO(CH2)10CH3)2
Diisoundecyl phthalate DIUP C6H4(COO(CH2)8CH(CH3)2)2
Ditridecyl phthalate DTDP C6H4(COO(CH2)12CH3)2
Diisotridecyl phthalate DIUP C6H4(COO(CH2)10CH(CH3)2)2
http://en.wikipedia.org/wiki/Plasticizer
http://en.wikipedia.org/wiki/Phthalate
und http://www.lc-ms.nl/contaminants.htm
Compound Ion
Acetonitril (M+H)+
Acetonitril + Ammonia (M+NH4)+
Acetonitril + Sodium (M+Na)+
Methanol (2M+H)+
DMSO (M+H)+
Acetonitrile (2M+H)+
DMSO + Sodium (M+Na)+
Triethylamine (TEA) (M+H)+
Acetonitrile + Sodium (2M+Na)+
DMSO + Acetonitril (M+H+CH3CN)+
DMSO + Acetonitril (M+Na+CH3CN)+
Tris (HOCH2)3CNH2 (M+H)+
Dimethylaminopyridine (DMAP) (M+H)+
Diisopropylethylamine (DIPEA) (M+H)+
Tripropylamine (TPA) (M+H)+
Acetonitrile + Sodium (3M+Na)+
Pphenyldiethylamine (M+H)+
1,8-diazabicyclo[5.4.0]undec-7-ene (M+H)+
DMSO (2M+H)+
Sodium trifluoroacetate (M+Na)+
DMSO + Sodium (2M+Na)+
Tributylamine (M+H)+
unidentified contaminant, maybe rel (M+H)+
Dicyclohexyl urea (DCU) (C13H24N2O) (M+H)+
Triethylamine [(M.HCl)2-Cl]+
Ttetrabutylammonium (C4H9)4N+ M+
Trityl cation M+
DMSO (3M+H)+
DMSO (3M+Na)+
Monomethoxytrityl cation (MMT) M+
Dibutylphthalate (plasticiser) (M+H)+
Oleamide (M+H)+
Dibutylphthalate (plasticiser) + Sodium (M+Na)+
Dibutylphthalate (plasticiser) + Potassium(M+K)+
Erucamide (M+H)+
Erucamide + Sodium (M+Na)+
Diisooctyl phthalate (plasticiser) (M+H)+
Diisooctyl phthalate (plasticiser) + Sodium(M+Na)+
Unidentified contaminant (plasticise (M+Na)+
(M+K)+
Diisooctyl phthalate (plasticiser) + Potassium
Dicyclohexyl urea (DCU) (2M+H)+
Diisooctyl phthalate (plasticiser) + Sodium
(M+Na+CH3CN)+
+ Acetonitril
Diisooctyl phthalate (plasticiser) + Ammonia
(2M+NH4)+
Diisooctyl phthalate (plasticiser) + Sodium
(2M+Na)+
From rubber tip of disposable syringe plunger
Polysiloxanes, from air, silicone rubber
Polysiloxanes, from air, silicone rubber
Iron carboxylate complexes: 538 = Fe3O(AcO)6, 5
round
Compound
[CH2], Alkane chains

O, Oxidation
Water clusters
[C2H4], natural alkene chains
Methanol clusters
Acetonitrile clusters
[C3H6], propyl repeating chains
Polyethylene glycol related (-CH2CH2O-)n, PEG
[CF2], perfluoro compounds
Ammonium chloride adducts (NH4Cl)
[C4H8], Butyl repeating units
Polypropylene glycol related (CH2CH2CH2O)n
NaCl adducts (distinguishable from PPG by Cl Isotope pattern)
Ammonium formate adducts (HCOONH4)
Sodium formate adducts (HCOO-Na)
Replacement of –OH by –OSi(CH3)3
Polysiloxanes (Si(CH3)2O)
KCl adducts (distinguishable by Cl isotope pattern)
Ammonium acetate salts (CH3COONH4)
DMSO adducts ((CH3)2SO)
Sodium acetate adducts (CH3COONa)
TFA (trifluoroacetic acid) adducts (CF3COOH)
Sodium perchlorate adducts (NaClO4)
Sodium TFA (trifluoroacetic acid) adducts (CF3COONa)
Polysaccharides (C6H10O5)
[C12H22N2O2] cyclic oligomers from polyamide
SDS (sodium dodecylsulfate) adducts (CH3(CH2)11OSO3Na)
(typically -F + OH)
doacetamide in cysteine alkylation (gels)
p (typically -Cl + OH)
oup (typically -Br + OH)

oup (typically -Br + OH)
ethionine residues
(typically -I + OH)
ctose, Mannose, Fructose
, Mannose, Fructose
I-matrix for proteins, possible photo- or condensation adduct
minic acid, sialic acid, NANA
cid, sialic acid, NANA
O2Si3), ( from silicon-based diffusion pump oil (DC7040, Dow corning)

Si3), ( from silicon-based diffusion pump oil (DC7050, Dow corning)
ommon phthalates
CAS No. Exact mass (M+H)
131-11-3 194.05736 195.0652

84-66-2 222.08866 223.0965
131-17-9 246.08866 247.0965
131-16-8 250.11996 251.1278
84-74-2 278.15126 279.1591
84-69-5 278.15126 279.1591
84-64-0 304.16691 305.1747
131-18-0 306.18256 307.1904
84-61-7 330.18256 331.1904
85-68-7 312.13561 313.1434
84-75-3 334.21386 335.2217
146-50-9 334.21386 335.2217
41451-28-9 362.24516 363.253
89-19-0 362.24516 363.253
117-81-7 390.27646 391.2843
117-84-0 390.27646 391.2843
27554-26-3 390.27646 391.2843
119-07-3 418.30776 419.3156
28553-12-0 418.30776 419.3156
26761-40-0 446.33906 447.3469
3648-20-2 474.37036 475.3782
85507-79-5 474.37036 475.3782
119-06-2 530.43296 531.4408
68515-47-9 530.43296 531.4408
MaConDa is offered to the public as a freely available resource. If you use MaConDa in your work, please cite:
Ralf J. M. Weber, Eva Li, Jonathan Bruty, Shan He & Mark R. Viant (2012). MaConDa: a publicly accessible Mass spectrometry C
name formula exact_mass std_inchi std_inchi_kid type_of_co

Acetic Acid C2H4O2 60.02113 InChI=1S/C2H4O2/c1-2(QTBSBXVT CON00001 Solvent
Acetonitril CN 26.003074 CON00002
Acetonitril CH3CN 41.026549 InChI=1S/C2H3N/c1-2- WEVYAHXRCON00003 Solvent
Acetonitril C4H7NO2 101.047679 CON00004 Solvent
Acetonitril C4H7NO2 101.047679 CON00004 Solvent
Acetonitril C3H7NO 73.052764 CON00005 Solvent
Acetonitril C3H7NO 73.052764 CON00005 Solvent
Acetonitril C6H14N2O 146.105528 CON00006 Solvent
Acetonitril C6H14N2O 146.105528 CON00006 Solvent
BehentrimoC25H54NCl 403.394477 InChI=1S/C25H54N.ClH/YSJGOMATDCON00007 Personal care products
Bis(2-ethyl C22H42O4 370.30831 InChI=1S/C22H42O4/c1-SAOKZLXYCCON00008 Plasticiser
Bis(2-ethyl C24H38O4 390.27701 InChI=1S/C24H38O4/c1-BJQHLKABXCON00009 Plasticiser
Butyl Carbi C8H18O3 162.125595 InChI=1S/C8H18O3/c1-OAYXUHPQCON00010 Scintillatio
Butyl Carbi C8H18O3 162.125595 InChI=1S/C8H18O3/c1-OAYXUHPQCON00010 Scintillatio
Butylated C11H16O2 180.11503 InChI=1S/C11H16O2/c1-MRBKEAMVCON00011 Antioxidant
Butylated C11H16O2 180.11503 InChI=1S/C11H16O2/c1-MRBKEAMVCON00011 Antioxidant
Butylated C15H24O 220.182715 InChI=1S/C15H24O/c1-1NLZUEZXR CON00012 Antioxidant
Butylated C15H24O 220.182715 InChI=1S/C15H24O/c1-1NLZUEZXR CON00012 Antioxidant
Copper cata63Cu(I) 189.834076 CON00013
Copper cata65Cu(I) 191.832269 CON00014
Cs-133 Cs 132.905452 CON00015
d6-DimethyC2D6OS 84.051593 InChI=1S/C2H6OS/c1-4IAZDPXIOMCON00016 Solvent
DDTDP C30H58O4 514.405582 CON00017
DecamethylC10H30Si5 370.09396 InChI=1S/C10H30O5Si5/XMSXQFUHCON00018 Airborne C
Dibutyl pht C16H22O4 278.15181 InChI=1S/C16H22O4/c1-NUONTTMM CON00019 Plasticiser
Dibutyl Se C18H34O4 314.24571 InChI=1S/C18H34O4/c1-PYGXAGIECCON00020 Plasticiser
Didodecyl 3C30H58O6 546.395412 CON00021 Antioxidant
Diethyl carbC8H18O3 162.125595 InChI=1S/C8H18O3/c1-3RRQYJINT CON00023 Scintillatio
Diisooctyl C24H38O4 390.27701 InChI=1S/C24H38O4/c1-IJFPVINAQ CON00024 Plasticiser
Diisopropy C8H19N 129.151749 InChI=1S/C8H19N/c1-6-9(7(2)3)8( CON00025 Solvent
Dimethyl C3H7NO 73.052764 InChI=1S/C3H7NO/c1-4ZMXDDKWLCON00026 Solvent
Dimethyl P C10H10O4 194.05791 InChI=1S/C10H10O4/c1-13-9(11)7-CON00027 Plasticiser
Dimethyl P C10H10O4 194.05791 InChI=1S/C10H10O4/c1-13-9(11)7-CON00027 Plasticiser
DimethylamC7H10N2 122.084398 InChI=1S/C7H10N2/c1-9PSHKMPUSSCON00028 Solvent
DimethylsuC2H6OS 78.013937 InChI=1S/C2H6OS/c1-4IAZDPXIOMCON00029 Solvent
Dipalmityl C34H72NCl 529.535327 CON00030 Personal care products
Diphenyl k C13H10O 182.073165 InChI=1S/C13H10O/c14-RWCCWEUU CON00031
Distearyld C38H80NCl 585.597927 InChI=1S/C38H80N.ClH/REZZEXDLI CON00032 Personal ca
Dodecameth C12H36Si6 444.112752 InChI=1S/C12H36O6Si6/IUMSDRXL CON00033 Airborne C
EicosamethC20H60Si1 740.18792 InChI=1S/C20H60O10Si1CDNNKGWZCON00034 Airborne C
Erucamide C22H43NO 337.334464 InChI=1S/C22H43NO/c1-UAUDZVJPLCON00035 Anti-static
Erucamide C22H43NO 337.334464 InChI=1S/C22H43NO/c1-UAUDZVJPLCON00035 Anti-static
Formic acidH2CO2 46.00548 InChI=1S/CH2O2/c2-1-3BDAGIHXWCON00036
Formic acidH2CO2 46.00548 InChI=1S/CH2O2/c2-1-3BDAGIHXWCON00036
Hexadecame C16H48Si8 592.150336 InChI=1S/C16H48O8Si8/XKJMJYZFA CON00037 Airborne C
Iodine anioI 126.904477 CON00038
Irganox C35H62O3 530.469895 InChI=1S/C35H62O3/c1-SSDSCDGVM CON00039 Antioxidant
Irganox C35H62O3 530.469895 InChI=1S/C35H62O3/c1-SSDSCDGVM CON00039 Antioxidant
MethanesulCH4O3S 95.988117 InChI=1S/CH4O3S/c1-5(AFVFQIVM CON00040
Methanol CH3OH 32.026215 InChI=1S/CH4O/c1-2/h OKKJLVBEL CON00041 Solvent
Methanol CH3OH 32.026215 InChI=1S/CH4O/c1-2/h OKKJLVBEL CON00041 Solvent
Methanol.2C2H12O4 100.07356 CON00042 Solvent
Monomethox C20H17O 273.12794 InChI=1S/C20H17O/c1-2NTSFISBKI CON00045
N,N-Bis(2- C16H33NO 287.246044 InChI=1S/C16H33NO3/c1AOMUHOFO CON00046 Anti-static agent
N-ButylbenC10H15NO 213.082351 InChI=1S/C10H15NO2S/cIPRJXAGUE CON00047 Plasticiser
N-Methyl 2C5H9NO 99.068414 InChI=1S/C5H9NO/c1-6SECXISVLQ CON00048 Solvent
Nylon 66 p C24H44N4 452.336256 CON00051 Filter
OctadecameC18H54Si9 666.169128 InChI=1S/C18H54O9Si9/ISXOGOLHECON00052 Airborne C
Oleamide C18H35NO 281.271864 InChI=1S/C18H35NO/c1-
FATBGEAMYCON00053 Slip agent
Oleamide C18H35NO 281.271864 InChI=1S/C18H35NO/c1-
FATBGEAMYCON00053 Slip agent
Oleic acid C18H34O2 282.25588 InChI=1S/C18H34O2/c1-ZQPPMHVWE CON00054
Palmitic ac C16H32O2 256.24023 InChI=1S/C16H32O2/c1-IPCSVZSSV CON00055
PalmitamidC22H47N2O 390.337691 CON00056 Personal care products
PEG.1 C2H6O2 62.03678 InChI=1S/C2H6O2/c3-1LYCAIKOWRCON00057 Polyether
PEG.10 C20H42O1 458.272715 InChI=1S/C20H42O11/c2
DTPCFIHY CON00058 Polyether
PSVXZQVXSCON00059 Polyether
WRZXKWFJCON00060 Polyether
AKWFJQNBH CON00061 Polyether
ILLKMACMBCON00062 Polyether
OWTQQPNDCON00063 Polyether
DHORSBRLGCON00064 Polyether
PEG.17 C34H70O1 766.45622 CON00065 Polyether
PEG.2 C4H10O3 106.062995 InChI=1S/C4H10O3/c5-MTHSVFCY CON00068 Polyether
PEG.20 C40H82O2 898.534865 InChI=1S/C40H82O21/c4ZHMUMDLGCON00069 Polyether
PEG.3 C6H14O4 150.08921 InChI=1S/C6H14O4/c7-1ZIBGPFATK CON00070 Polyether
PEG.4 C8H18O5 194.115425 InChI=1S/C8H18O5/c9-1UWHCKJMYH CON00071 Polyether
PEG.5 C10H22O6 238.14164 InChI=1S/C10H22O6/c11JLFNLZLIN CON00072 Polyether
PEG.6 C12H26O7 282.167855 InChI=1S/C12H26O7/c13IIRDTKBZI CON00073 Polyether
PEG.7 C14H30O8 326.19407 InChI=1S/C14H30O8/c15XPJRQAIZZ CON00074 Polyether
PEG.8 C16H34O9 370.220285 InChI=1S/C16H34O9/c17GLZWNFNQCON00075 Polyether
PEG.9 C18H38O1 414.2465 InChI=1S/C18H38O10/c1YZUUTMGDCON00076 Polyether
PentafluoroC3HF5O2 163.98967 InChI=1S/C3HF5O2/c4-2LRMSQVBRU CON00077
Phenyldiet C10H15N 149.120449 InChI=1S/C10H15N/c1-3GGSUCNLOCON00078 Solvent
PhosphoricH3PO4 97.976898 InChI=1S/H3O4P/c1-5(2NBIIXXVUZ CON00079
PhosphoricH3PO4 97.976898 InChI=1S/H3O4P/c1-5(2NBIIXXVUZ CON00079
Phthalic ac C8H6O4 166.02661 InChI=1S/C8H6O4/c9-7(XNGIFLGASCON00080
Phthalic an C8H4O3 148.016045 InChI=1S/C8H4O3/c9-7-LGRFSURHDCON00081 Plasticiser
PPG.1 C3H8O2 76.05243 InChI=1S/C3H8O2/c1-3DNIAPMSP CON00082 Polyether
PPG.10 C30H62O1 598.429215 CON00083 Polyether
PPG.17 C51H104O 1004.72227 CON00090 Polyether
PPG.2 C6H14O3 134.094295 InChI=1S/C6H14O3/c1-5DUFKCOQISCON00094 Polyether
PPG.3 C9H20O4 192.13616 InChI=1S/C9H20O4/c1-7LCZVSXRMYCON00095 Polyether
PPG.4 C12H26O5 250.178025 InChI=1S/C12H26O5/c1-QVHMSMOU CON00096 Polyether
PPG.5 C15H32O6 308.21989 InChI=1S/C15H32O6/c1-AQRQHYIT CON00097 Polyether
PPG.7 C21H44O8 424.30362 InChI=1S/C21H44O8/c1-15(22)8-24CON00099 Polyether
Propionic aC3H6O2 74.03678 InChI=1S/C3H6O2/c1-2-XBDQKXXYICON00102
Sodium aceC2H3O2Na 82.003074 InChI=1S/C2H4O2.Na/c1VMHLLURECON00103 Solvent
Sodium trif C2F3O2Na 135.974808 InChI=1S/C2HF3O2.Na/cUYCAUPAS CON00104 Salt
StearamideC18H37NO 283.287514 InChI=1S/C18H37NO/c1-LYRFLYHAG CON00105 Slip agent
StearamideC18H37NO 283.287514 InChI=1S/C18H37NO/c1-LYRFLYHAG CON00105 Slip agent
Stearic aci C18H36O2 284.27153 InChI=1S/C18H36O2/c1-QIQXTHQIDCON00106
Stearyl-pa C36H76NCl 557.566627 h2-17H2,1H3,(H,19,20)UKAFOQJMCON00107 Personal ca
Sulphuric a H2SO4 97.967382 InChI=1S/H2O4S/c1-5(2QAOWNCQO CON00108
Tetrabutyl C16H36N 242.284774 InChI=1S/C16H36N/c1-5DZLFLBLQ CON00109 Buffer
TetradecamC14H42Si7 518.131544 InChI=1S/C14H42O7Si7/GSANOGQCCON00110 Airborne C
Tributyl Ti C13H28O2 336.111129 InChI=1S/3C4H9.CH2O2.POUGAXCXCON00111 Catalyst
Tributylam C12H27N 185.214349 InChI=1S/C12H27N/c1-4IMFACGCPACON00112 Solvent
Tributylph C12H27O4 266.164698 InChI=1S/C12H27O4P/c1STCOOQWBCON00113 Plasticiser
Triethylam C6H15N 101.120449 InChI=1S/C6H15N/c1-4ZMANZCXQS CON00114 Buffer
TriethylamiC6H15N 101.120449 InChI=1S/C6H15N/c1-4ZMANZCXQS CON00115 Buffer
TriethylamiC6H15N 101.120449 InChI=1S/C6H15N/c1-4ZMANZCXQS CON00116 Buffer
TrifluoroaceC2HO2F3 113.992864 InChI=1S/C2HF3O2/c3-2DTQVDTLACCON00117
Triphenyl C18H15O4 326.070798 InChI=1S/C18H15O4P/c1XZZNDPSI CON00118 Flame retar
Triphenylp C18H15OP 278.086053 InChI=1S/C18H15OP/c19FIQMHBFV CON00119 Crystallizin
Tripropyla C9H21N 143.167399 InChI=1S/C9H21N/c1-4-YFTHZRPM CON00120 Solvent
TRIS C4H11NO3 121.073894 InChI=1S/C4H11NO3/c5-LENZDBCJOCON00121 Buffer
Triton X-10 C16H26O2 250.19328 InChI=1S/C16H26O2/c1-JYCQQPHG CON00122 Buffer
Triton X-10 C16H26O2 250.19328 InChI=1S/C16H26O2/c1-JYCQQPHG CON00122 Buffer
Triton X-10 C34H62O1 646.429215 InChI=1S/C34H62O11/c1IVKNZCBNXCON00123 Buffer
Triton X-10 C34H62O1 646.429215 InChI=1S/C34H62O11/c1IVKNZCBNXCON00123 Buffer
Triton X-10 C36H66O1 690.45543 CON00124 Buffer
Triton X-10 C54H102O 1086.691365 CON00133 Buffer
Triton X-10 C18H30O3 294.219495 InChI=1S/C18H30O3/c1-LBCZOTMMCON00134 Buffer
Triton X-10 C20H34O4 338.24571 InChI=1S/C20H34O4/c1-OLOHNJXENCON00135 Buffer
Triton X-10 C22H38O5 382.271925 InChI=1S/C22H38O5/c1-UYDLBVPAACON00136 Buffer
Triton X-10 C24H42O6 426.29814 InChI=1S/C24H42O6/c1-WQBPSJIAFCON00137 Buffer
Triton X-10 C26H46O7 470.324355 InChI=1S/C26H46O7/c1-SQAUJCLQ CON00138 Buffer
Triton X-10 C28H50O8 514.35057 InChI=1S/C28H50O8/c1-HNLXNOZHCON00139 Buffer
Triton X-10 C32H58O1 602.403 InChI=1S/C32H58O10/c1
VJYAJQFKK CON00141 Buffer
Triton X-10 C34H68O1 652.476165 InChI=1S/C34H68O11/c1
AXMJGXMRCON00143 Buffer
Triton X-10 C18H36O3 300.266445 InChI=1S/C18H36O3/c1-PNAKTNFERCON00154 Buffer
Triton X-10 C30H60O9 564.423735 InChI=1S/C30H60O9/c1-LVHZSSVOOCON00160 Buffer
Triton X-10 C17H28O2 264.20893 CON00162 Detergent
Triton X-10 C53H100O 1056.6808 CON00172 Detergent
Trityl catio C19H15 243.117375 InChI=1S/C19H15/c1-4-OLFPYUPGPCON00202 Catalyst
Tween 20. C38H74O1 786.49769 CON00203 Buffer
Tween 20. C52H102O 1094.681195 CON00210 Buffer
1,3-Dicyclo C13H24N2 224.188863 InChI=1S/C13H24N2O/c1ADFXKUOMJ
CON00295
1,3-Dicyclo C13H24N2 224.188863 InChI=1S/C13H24N2O/c1ADFXKUOMJ
CON00295
1,8-Diazab C9H16N2 152.131348 InChI=1S/C9H16N2/c1-2GQHTUMJGCON00296 Catalyst
3-((3-chol C32H58N2 614.396475 InChI=1S/C32H58N2O7S/UMCMPZBLCON00297 Solvent
3-((3-chol C32H58N2 614.396475 InChI=1S/C32H58N2O7S/UMCMPZBLCON00297 Solvent
4-HCCA C10H7NO3 189.042594 InChI=1S/C10H7NO3/c11AFVLVVWMCON00298 Matrix co
4-HCCA C10H7NO3 189.042594 InChI=1S/C10H7NO3/c11
AFVLVVWMCON00298 Matrix co
unknown unknown 0 CON00299 Plasticiser
unknown unknown 0 CON00300
unknown unknown 0 CON00308 Filter
unknown unknown 0 CON00309 Filter
unknown unknown 0 CON00312 Plasticiser
id name formula exact_mass std_inchi std_inchi_kpubchem_c

CON00001 Acetic Acid C2H4O2 60.02113 InChI=1S/C QTBSBXVT 176
CON00002 Acetonitril CN 26.003074
CON00003 Acetonitril CH3CN 41.026549 InChI=1S/C WEVYAHXR 6342
CON00004 Acetonitril C4H7NO2 101.047679
CON00005 Acetonitril C3H7NO 73.052764
CON00006 Acetonitril C6H14N2O2 146.105528
CON00007 BehentrimoC25H54NCl 403.394477 InChI=1S/C YSJGOMATDFSEED-UH
CON00008 Bis(2-ethyl C22H42O4 370.30831 InChI=1S/C SAOKZLXYC 7641
CON00009 Bis(2-ethyl C24H38O4 390.27701 InChI=1S/C BJQHLKABX 8343
CON00010 Butyl Carbi C8H18O3 162.125595 InChI=1S/C OAYXUHPQ 8177
CON00011 Butylated C11H16O2 180.11503 InChI=1S/C MRBKEAMV11954184
CON00012 Butylated C15H24O 220.182715 InChI=1S/C NLZUEZXR 31404
CON00013 Copper cata63Cu(I) 189.834076
CON00014 Copper cata65Cu(I) 191.832269
CON00015 Cs-133 Cs 132.905452
CON00016 d6-DimethyC2D6OS 84.051593 InChI=1S/C IAZDPXIOM 75151
CON00017 DDTDP C30H58O4S 514.405582
CON00018 DecamethylC10H30Si5O5 370.09396 InChI=1S/C XMSXQFUH 10193
CON00019 Dibutyl pht C16H22O4 278.15181 InChI=1S/C NUONTTMM 3026
CON00020 Dibutyl Se C18H34O4 314.24571 InChI=1S/C PYGXAGIEC 7986
CON00021 Didodecyl 3C30H58O6S 546.395412
CON00022 Didodecyl 3C30H58O5S 530.400497
CON00023 Diethyl carbC8H18O3 162.125595 InChI=1S/C RRQYJINT 8179
CON00024 Diisooctyl C24H38O4 390.27701 InChI=1S/C IJFPVINAQ 33934
CON00025 Diisopropy C8H19N 129.151749 InChI=1S/C8H19N/c1-6 81531
CON00026 Dimethyl C3H7NO 73.052764 InChI=1S/C ZMXDDKWL 6228
CON00027 Dimethyl P C10H10O4 194.05791 InChI=1S/C10H10O4/c1 8554
CON00028 DimethylamC7H10N2 122.084398 InChI=1S/C PSHKMPUSS 21885
CON00029 DimethylsuC2H6OS 78.013937 InChI=1S/C IAZDPXIOM 679
CON00030 Dipalmityl C34H72NCl 529.535327
CON00031 Diphenyl k C13H10O 182.073165 InChI=1S/C RWCCWEUU 3102
CON00032 Distearyld C38H80NCl 585.597927 InChI=1S/C REZZEXDLI 7879
CON00033 Dodecameth C12H36Si6O6 444.112752 InChI=1S/C IUMSDRXL 109111
CON00034 EicosamethC20H60Si10O10 740.18792 InChI=1S/C CDNNKGWZ 519601
CON00035 Erucamide C22H43NO 337.334464 InChI=1S/C UAUDZVJPL 5365371
CON00036 Formic acidH2CO2 46.00548 InChI=1S/C BDAGIHXW 284
CON00036 Formic acidH2CO2 46.00548 InChI=1S/C BDAGIHXWWSANSR-UHFFFAOYSA-N
CON00037 Hexadecame C16H48Si8O8 592.150336 InChI=1S/C XKJMJYZFA 11170
CON00038 Iodine anioI 126.904477
CON00039 Irganox C35H62O3 530.469895 InChI=1S/C SSDSCDGVM 16386
CON00040 MethanesulCH4O3S 95.988117 InChI=1S/C AFVFQIVMOAPDHO-UHFFFAOYSA-M
CON00041 Methanol CH3OH 32.026215 InChI=1S/ OKKJLVBEL 887
CON00042 Methanol.2C2H12O4 100.07356
CON00043 Methanol.3C3H16O5 132.099775
CON00044 Methanol.4C4H22O7 182.136555
CON00045 Monomethox C20H17O 273.12794 InChI=1S/C NTSFISBKIKSZLT-UHFFFAOYSA-N
CON00046 N,N-Bis(2- C16H33NO3 287.246044 InChI=1S/C AOMUHOFOVNGZAN-U
CON00047 N-ButylbenC10H15NO2S 213.082351 InChI=1S/C IPRJXAGUE 19241
CON00048 N-Methyl 2C5H9NO 99.068414 InChI=1S/C SECXISVLQ 13387
CON00051 Nylon 66 p C24H44N4O4 452.336256
CON00051 Nylon 66 p C36H66N6O6 678.504384
CON00051 Nylon 66 p C48H88N8O8 904.672512
CON00052 OctadecameC18H54Si9O9 666.169128 InChI=1S/C ISXOGOLHE 11172
CON00053 Oleamide C18H35NO 281.271864 InChI=1S/C FATBGEAMY 5283387
CON00054 Oleic acid C18H34O2 282.25588 InChI=1S/C ZQPPMHVWE 445639
CON00055 Palmitic ac C16H32O2 256.24023 InChI=1S/C IPCSVZSSV 985
CON00056 PalmitamidC22H47N2OCl 390.337691
CON00057 PEG.1 C2H6O2 62.03678 InChI=1S/C LYCAIKOWR 174
CON00058 PEG.10 C20H42O11 458.272715 InChI=1S/C DTPCFIHY 79689
CON00059 PEG.11 C22H46O12 502.29893 InChI=1S/C PSVXZQVXS 81260
CON00060 PEG.12 C24H50O13 546.325145 InChI=1S/C WRZXKWFJ 81248
CON00061 PEG.13 C26H54O14 590.35136 InChI=1S/C AKWFJQNBH 87168
CON00062 PEG.14 C28H58O15 634.377575 InChI=1S/C ILLKMACMBHTSHP-UH
CON00063 PEG.15 C30H62O16 678.40379 InChI=1S/C OWTQQPND 120062
CON00064 PEG.16 C32H66O17 722.430005 InChI=1S/C DHORSBRLG 81262
CON00065 PEG.17 C34H70O18 766.45622
CON00066 PEG.18 C36H74O19 810.482435
CON00067 PEG.19 C38H78O20 854.50865
CON00068 PEG.2 C4H10O3 106.062995 InChI=1S/C MTHSVFCY 8117
CON00069 PEG.20 C40H82O21 898.534865 InChI=1S/C ZHMUMDLGQBRJIW-UH
CON00070 PEG.3 C6H14O4 150.08921 InChI=1S/C ZIBGPFATK 8172
CON00071 PEG.4 C8H18O5 194.115425 InChI=1S/C UWHCKJMYH 8200
CON00072 PEG.5 C10H22O6 238.14164 InChI=1S/C JLFNLZLIN 62551
CON00073 PEG.6 C12H26O7 282.167855 InChI=1S/C IIRDTKBZINWQAW-UHF
CON00074 PEG.7 C14H30O8 326.19407 InChI=1S/C XPJRQAIZZ 79718
CON00075 PEG.8 C16H34O9 370.220285 InChI=1S/C GLZWNFNQ 78798
CON00076 PEG.9 C18H38O10 414.2465 InChI=1S/C YZUUTMGD 4867
CON00077 PentafluoroC3HF5O2 163.98967 InChI=1S/C LRMSQVBRU 62356
CON00078 Phenyldiet C10H15N 149.120449 InChI=1S/C GGSUCNLO 7061
CON00079 PhosphoricH3PO4 97.976898 InChI=1S/HNBIIXXVUZ 1004
CON00079 PhosphoricH3PO4 97.976898 InChI=1S/HNBIIXXVUZAFLBC-UHFFFAOYSA-N
CON00080 Phthalic ac C8H6O4 166.02661 InChI=1S/C XNGIFLGAS 1017
CON00081 Phthalic an C8H4O3 148.016045 InChI=1S/C LGRFSURHD 6811
CON00082 PPG.1 C3H8O2 76.05243 InChI=1S/C DNIAPMSP 439846
CON00083 PPG.10 C30H62O11 598.429215
CON00084 PPG.11 C33H68O12 656.47108
CON00085 PPG.12 C36H74O13 714.512945
CON00086 PPG.13 C39H80O14 772.55481
CON00087 PPG.14 C42H86O15 830.596675
CON00088 PPG.15 C45H92O16 888.63854
CON00089 PPG.16 C48H98O17 946.680405
CON00090 PPG.17 C51H104O18 1004.72227
CON00091 PPG.18 C54H110O19 1062.764135
CON00092 PPG.19 C57H116O20 1120.806
CON00093 PPG.20 C60H122O21 1178.847865
CON00094 PPG.2 C6H14O3 134.094295 InChI=1S/C DUFKCOQIS 32881
CON00095 PPG.3 C9H20O4 192.13616 InChI=1S/C LCZVSXRMYJUNFX-UHF
CON00096 PPG.4 C12H26O5 250.178025 InChI=1S/C QVHMSMOU 91234
CON00097 PPG.5 C15H32O6 308.21989 InChI=1S/C AQRQHYITOOVBTO-UH
CON00098 PPG.6 C18H38O7 366.261755
CON00099 PPG.7 C21H44O8 424.30362 InChI=1S/C21H44O8/c1-15(22)8-24
CON00100 PPG.8 C24H50O9 482.345485
CON00101 PPG.9 C27H56O10 540.38735
CON00102 Propionic aC3H6O2 74.03678 InChI=1S/C XBDQKXXYI 1032
CON00103 Sodium aceC2H3O2Na 82.003074 InChI=1S/C VMHLLURE 517045
CON00104 Sodium trif C2F3O2Na 135.974808 InChI=1S/C UYCAUPAS 51709
CON00105 StearamideC18H37NO 283.287514 InChI=1S/C LYRFLYHAG 31292
CON00106 Stearic aci C18H36O2 284.27153 InChI=1S/C QIQXTHQID 5281
CON00107 Stearyl-pa C36H76NCl 557.566627 h2-17H2,1HUKAFOQJM 161744
CON00108 Sulphuric a H2SO4 97.967382 InChI=1S/HQAOWNCQO 1118
CON00109 Tetrabutyl C16H36N 242.284774 InChI=1S/C DZLFLBLQ 70681
CON00110 TetradecamC14H42Si7O7 518.131544 InChI=1S/C GSANOGQC 7874
CON00111 Tributyl Ti C13H28O2Sn 336.111129 InChI=1S/3 POUGAXCX 22167734
CON00112 Tributylam C12H27N 185.214349 InChI=1S/C IMFACGCPA 7622
CON00113 Tributylph C12H27O4P 266.164698 InChI=1S/C STCOOQWB 31357
CON00114 Triethylam C6H15N 101.120449 InChI=1S/C ZMANZCXQS 8471
CON00115 Triethylami C6H15N 101.120449 InChI=1S/C ZMANZCXQS 8471
CON00116 Triethylami C6H15N 101.120449 InChI=1S/C ZMANZCXQS 8471
CON00117 TrifluoroaceC2HO2F3 113.992864 InChI=1S/C DTQVDTLAC 6422
CON00118 Triphenyl C18H15O4P 326.070798 InChI=1S/C XZZNDPSI 8289
CON00119 Triphenylp C18H15OP 278.086053 InChI=1S/C FIQMHBFV 13097
CON00120 Tripropyla C9H21N 143.167399 InChI=1S/C YFTHZRPM 7616
CON00121 TRIS C4H11NO3 121.073894 InChI=1S/C LENZDBCJO 6503
CON00122 Triton X-10 C16H26O2 250.19328 InChI=1S/C JYCQQPHG 5590
CON00122 Triton X-10 C16H26O2 250.19328 InChI=1S/C JYCQQPHGFMYQCF-UH
CON00123 Triton X-10 C34H62O11 646.429215 InChI=1S/C IVKNZCBNXPYYKL-UHF
CON00124 Triton X-10 C36H66O12 690.45543
CON00125 Triton X-10 C38H70O13 734.481645
CON00126 Triton X-10 C40H74O14 778.50786
CON00127 Triton X-10 C42H78O15 822.534075
CON00128 Triton X-10 C44H82O16 866.56029
CON00129 Triton X-10 C46H86O17 910.586505
CON00130 Triton X-10 C48H90O18 954.61272
CON00131 Triton X-10 C50H94O19 998.638935
CON00132 Triton X-10 C52H98O20 1042.66515
CON00133 Triton X-10 C54H102O21 1086.691365
CON00134 Triton X-10 C18H30O3 294.219495 InChI=1S/C LBCZOTMM 24775
CON00134 Triton X-10 C18H30O3 294.219495
CON00135 Triton X-10 C20H34O4 338.24571 InChI=1S/C OLOHNJXEN 448876
CON00135 Triton X-10 C20H34O4 338.24571
CON00136 Triton X-10 C22H38O5 382.271925 InChI=1S/C UYDLBVPAA 628327
CON00136 Triton X-10 C22H38O5 382.271925
CON00137 Triton X-10 C24H42O6 426.29814 InChI=1S/C WQBPSJIAF 560774
CON00137 Triton X-10 C24H42O6 426.29814
CON00138 Triton X-10 C26H46O7 470.324355 InChI=1S/C SQAUJCLQ 17245
CON00138 Triton X-10 C26H46O7 470.324355
CON00139 Triton X-10 C28H50O8 514.35057 InChI=1S/C HNLXNOZH 75622
CON00139 Triton X-10 C28H50O8 514.35057
CON00140 Triton X-10 C30H54O9 558.376785
CON00141 Triton X-10 C32H58O10 602.403 InChI=1S/C VJYAJQFKKLYARJ-UHFF
CON00141 Triton X-10 C32H58O10 602.403
CON00142 Triton X-10 C16H32O2 256.24023
CON00143 Triton X-10 C34H68O11 652.476165 InChI=1S/C AXMJGXMRGDCRND-U
CON00144 Triton X-10 C36H72O12 696.50238
CON00145 Triton X-10 C38H76O13 740.528595
CON00146 Triton X-10 C40H80O14 784.55481
CON00147 Triton X-10 C42H84O15 828.581025
CON00148 Triton X-10 C44H88O16 872.60724
CON00149 Triton X-10 C46H92O17 916.633455
CON00150 Triton X-10 C48H96O18 960.65967
CON00151 Triton X-10 C50H100O19 1004.685885
CON00152 Triton X-10 C52H104O20 1048.7121
CON00153 Triton X-10 C54H108O21 1092.738315
CON00154 Triton X-10 C18H36O3 300.266445 InChI=1S/C PNAKTNFERWFEIX-UHF
CON00155 Triton X-10 C20H40O4 344.29266
CON00156 Triton X-10 C22H44O5 388.318875
CON00157 Triton X-10 C24H48O6 432.34509
CON00158 Triton X-10 C26H52O7 476.371305
CON00159 Triton X-10 C28H56O8 520.39752
CON00160 Triton X-10 C30H60O9 564.423735 InChI=1S/C LVHZSSVOODJLAY-UHF
CON00161 Triton X-10 C32H64O10 608.44995
CON00162 Triton X-10 C17H28O2 264.20893
CON00163 Triton X-10 C35H64O11 660.444865
CON00164 Triton X-10 C37H68O12 704.47108
CON00165 Triton X-10 C39H72O13 748.497295
CON00166 Triton X-10 C41H76O14 792.52351
CON00167 Triton X-10 C43H80O15 836.549725
CON00168 Triton X-10 C45H84O16 880.57594
CON00169 Triton X-10 C47H88O17 924.602155
CON00170 Triton X-10 C49H92O18 968.62837
CON00171 Triton X-10 C51H96O19 1012.654585
CON00172 Triton X-10 C53H100O20 1056.6808
CON00173 Triton X-10 C55H104O21 1100.707015
CON00174 Triton X-10 C19H32O3 308.235145
CON00175 Triton X-10 C21H36O4 352.26136
CON00176 Triton X-10 C23H40O5 396.287575
CON00177 Triton X-10 C25H44O6 440.31379
CON00178 Triton X-10 C27H48O7 484.340005
CON00179 Triton X-10 C29H52O8 528.36622
CON00180 Triton X-10 C31H56O9 572.392435
CON00181 Triton X-10 C33H60O10 616.41865
CON00182 Triton X-10 C17H34O2 270.25588
CON00183 Triton X-10 C35H70O11 666.491815
CON00184 Triton X-10 C37H74O12 710.51803
CON00185 Triton X-10 C39H78O13 754.544245
CON00186 Triton X-10 C41H82O14 798.57046
CON00187 Triton X-10 C43H86O15 842.596675
CON00188 Triton X-10 C45H90O16 886.62289
CON00189 Triton X-10 C47H94O17 930.649105
CON00190 Triton X-10 C49H98O18 974.67532
CON00191 Triton X-10 C51H102O19 1018.701535
CON00192 Triton X-10 C53H106O20 1062.72775
CON00193 Triton X-10 C55H110O21 1106.753965
CON00194 Triton X-10 C19H38O3 314.282095
CON00195 Triton X-10 C21H42O4 358.30831
CON00196 Triton X-10 C23H46O5 402.334525
CON00197 Triton X-10 C25H50O6 446.36074
CON00198 Triton X-10 C27H54O7 490.386955
CON00199 Triton X-10 C29H58O8 534.41317
CON00200 Triton X-10 C31H62O9 578.439385
CON00201 Triton X-10 C33H66O10 622.4656
CON00202 Trityl catio C19H15 243.117375 InChI=1S/C OLFPYUPGP 84899
CON00203 Tween 20. C38H74O16 786.49769
CON00204 Tween 20. C40H78O17 830.523905
CON00205 Tween 20. C42H82O18 874.55012
CON00206 Tween 20. C44H86O19 918.576335
CON00207 Tween 20. C46H90O20 962.60255
CON00208 Tween 20. C48H94O21 1006.628765
CON00209 Tween 20. C50H98O22 1050.65498
CON00210 Tween 20. C52H102O23 1094.681195
CON00211 Tween 20. C54H106O24 1138.70741
CON00212 Tween 20. C56H110O25 1182.733625
CON00213 Tween 20. C58H114O26 1226.75984
CON00214 Tween 20. C60H118O27 1270.786055
CON00215 Tween 20. C62H122O28 1314.81227
CON00216 Tween 20. C64H126O29 1358.838485
CON00217 Tween 20. C66H130O30 1402.8647
CON00218 Tween 20. C68H134O31 1446.890915
CON00219 Tween 20. C70H138O32 1490.91713
CON00220 Tween 20. C72H142O33 1534.943345
CON00221 Tween 20. C74H146O34 1578.96956
CON00222 Tween 20. C76H150O35 1622.995775
CON00223 Tween 20. C78H154O36 1667.02199
CON00224 Tween 20. C80H158O37 1711.048205
CON00225 Tween 20. C82H162O38 1755.07442
CON00226 Tween 40. C42H82O16 842.56029
CON00227 Tween 40. C44H86O17 886.586505
CON00228 Tween 40. C46H90O18 930.61272
CON00229 Tween 40. C48H94O19 974.638935
CON00230 Tween 40. C50H98O20 1018.66515
CON00231 Tween 40. C52H102O21 1062.691365
CON00232 Tween 40. C54H106O22 1106.71758
CON00233 Tween 40. C56H110O23 1150.743795
CON00234 Tween 40. C58H114O24 1194.77001
CON00235 Tween 40. C60H118O25 1238.796225
CON00236 Tween 40. C62H122O26 1282.82244
CON00237 Tween 40. C64H126O27 1326.848655
CON00238 Tween 40. C66H130O28 1370.87487
CON00239 Tween 40. C68H134O29 1414.901085
CON00240 Tween 40. C70H138O30 1458.9273
CON00241 Tween 40. C72H142O31 1502.953515
CON00242 Tween 40. C74H146O32 1546.97973
CON00243 Tween 40. C76H150O33 1591.005945
CON00244 Tween 40. C78H154O34 1635.03216
CON00245 Tween 40. C80H158O35 1679.058375
CON00246 Tween 40. C82H162O36 1723.08459
CON00247 Tween 40. C84H166O37 1767.110805
CON00248 Tween 40. C86H170O38 1811.13702
CON00249 Tween 60. C44H86O16 870.59159
CON00250 Tween 60. C46H90O17 914.617805
CON00251 Tween 60. C48H94O18 958.64402
CON00252 Tween 60. C50H98O19 1002.670235
CON00253 Tween 60. C52H102O20 1046.69645
CON00254 Tween 60. C54H106O21 1090.722665
CON00255 Tween 60. C56H110O22 1134.74888
CON00256 Tween 60. C58H114O23 1178.775095
CON00257 Tween 60. C60H118O24 1222.80131
CON00258 Tween 60. C62H122O25 1266.827525
CON00259 Tween 60. C64H126O26 1310.85374
CON00260 Tween 60. C66H130O27 1354.879955
CON00261 Tween 60. C68H134O28 1398.90617
CON00262 Tween 60. C70H138O29 1442.932385
CON00263 Tween 60. C72H142O30 1486.9586
CON00264 Tween 60. C74H146O31 1530.984815
CON00265 Tween 60. C76H150O32 1575.01103
CON00266 Tween 60. C78H154O33 1619.037245
CON00267 Tween 60. C80H158O34 1663.06346
CON00268 Tween 60. C82H162O35 1707.089675
CON00269 Tween 60. C84H166O36 1751.11589
CON00270 Tween 60. C86H170O37 1795.142105
CON00271 Tween 60. C88H174O38 1839.16832
CON00272 Tween 80. C44H84O16 868.57594
CON00273 Tween 80. C46H88O17 912.602155
CON00274 Tween 80. C48H92O18 956.62837
CON00275 Tween 80. C50H96O19 1000.654585
CON00276 Tween 80. C52H100O20 1044.6808
CON00277 Tween 80. C54H104O21 1088.707015
CON00278 Tween 80. C56H108O22 1132.73323
CON00279 Tween 80. C58H112O23 1176.759445
CON00280 Tween 80. C60H116O24 1220.78566
CON00281 Tween 80. C62H120O25 1264.811875
CON00282 Tween 80. C64H124O26 1308.83809
CON00283 Tween 80. C66H128O27 1352.864305
CON00284 Tween 80. C68H132O28 1396.89052
CON00285 Tween 80. C70H136O29 1440.916735
CON00286 Tween 80. C72H140O30 1484.94295
CON00287 Tween 80. C74H144O31 1528.969165
CON00288 Tween 80. C76H148O32 1572.99538
CON00289 Tween 80. C78H152O33 1617.021595
CON00290 Tween 80. C80H156O34 1661.04781
CON00291 Tween 80. C82H160O35 1705.074025
CON00292 Tween 80. C84H164O36 1749.10024
CON00293 Tween 80. C86H168O37 1793.126455
CON00294 Tween 80. C88H172O38 1837.15267
CON00295 1,3-Dicyclo C13H24N2O 224.188863 InChI=1S/C ADFXKUOMJ 4277
CON00296 1,8-Diazab C9H16N2 152.131348 InChI=1S/C GQHTUMJG 81184
CON00297 3-((3-chol C32H58N2O7S 614.396475 InChI=1S/C UMCMPZBL 107670
CON00298 4-HCCA C10H7NO3 189.042594 InChI=1S/C AFVLVVWM 5328791
ssible Mass spectrometry Contaminants Database. Bioinformatics, doi:10.1093/bioinformatics/bts527.
pubchem_creference ion_mode mz exact_add ion_form instrument_type

176 Tong, H., B NEG 59 59.01385 [M-H]- Ion trap
176 Ijames, C. POS 537.88 537.879 [M6-H6+Fe3+O]+ Triple quadrupole
176 Ijames, C. POS 555 555.8896 [M6-H6+H2O+Fe3+O]+ Triple quadrupole
176 Ijames, C. POS 598 597.9001 [M7-H6+Fe3+O]+ Triple quadrupole
Keller, B. NEG 26.00362 26.00362 [M]-
6342 Waters - E POS 42 42.03383 [M+H]+
6342 Tong, H., B POS 59 59.06037 [M+NH4]+ Ion trap
6342 Tong, H., B POS 64 64.01577 [M+Na]+ Ion trap
6342 Tong, H., B POS 83 83.06037 [M2+H]+ Ion trap
6342 Waters - E POS 88 88.03931 [M+H+CH2O2]+
6342 Tong, H., B POS 104 103.9556 [M+63Cu(I)]+ Ion trap
6342 Tong, H., B POS 105 105.0423 [M2+Na]+ Ion trap
6342 Tong, H., B POS 106 105.9538 [M+65Cu(I)]+ Ion trap
6342 Waters - E POS 115 115.0866 [M+H+C3H7NO]+
6342 Waters - E POS 145 144.9821 [M2+63Cu(I)]+
6342 Waters - E POS 147 146.9803 [M2+65Cu(I)]+
Keller, B. POS 102.055 102.055 [M+H]+
Keller, B. POS 124.0369 124.0369 [M+Na]+
Keller, B. POS 74.06004 74.06004 [M+H]+
Keller, B. POS 96.04198 96.04199 [M+Na]+
Keller, B. POS 147.1128 147.1128 [M+H]+
Keller, B. POS 169.0947 169.0947 [M+Na]+
Personal care productsKeller, B. POS 368.4251 368.4251 [M-Cl]+
7641 Verge, K. MPOS 370.57 371.3156 [M+H]+ Ion trap
8343 Verge, K. MPOS 390.56 391.2843 [M+H]+ Ion trap
8343 Keller, B. POS 391.2843 391.2843 [M+H]+
8343 Schlosser, POS 391.3 391.2843 [M+H]+
8343 Keller, B. POS 413.2662 413.2662 [M+Na]+
8343 Thermo CorPOS 798 798.5878 [M2+NH4]+
8343 Thermo CorPOS 803 803.5432 [M2+Na]+
8177 Gibson, C. POS 163 163.1329 [M+H]+ Ion trap
8177 Gibson, C. POS 324.9 325.2585 [M2+H]+ Ion trap
11954184 Keller, B. POS 181.1223 181.1223 [M+H]+
11954184 Keller, B. POS 203.1042 203.1043 [M+Na]+
31404 Keller, B. POS 221.19 221.19 [M+H]+
31404 Keller, B. POS 243.1719 243.1719 [M+Na]+
Keller, B. NEG 316.7391 316.7391 [M+I]-
Keller, B. NEG 318.7373 318.7373 [M+I]-
Keller, B. POS 132.9049 132.9049 [M]+
75151 Waters - E POS 85 85.05887 [M+H]+
75151 Waters - E POS 169 169.1105 [M2+H]+
75151 Waters - E POS 85 85.05887 [M+H]+
75151 Waters - E POS 169 169.1105 [M2+H]+
Keller, B. POS 515.4129 515.4129 [M+H]+
10193 Waters - E POS 355 355.0699 [M+H-CH4]+
10193 Schlosser, POS 355.092 355.0699 [M+H-CH4]+ ToF
10193 Waters - E POS 371 371.1012 [M+H]+
10193 Schlosser, POS 371.092 371.1012 [M+H]+ ToF
10193 Waters - E POS 388 388.1278 [M+NH4]+
10193 Schlosser, POS 388.092 388.1278 [M+NH4]+ ToF
3026 NewObjectiPOS 279 279.1591 [M+H]+
3026 Keller, B. POS 279.1591 279.1591 [M+H]+
3026 NewObjectiPOS 301 301.141 [M+Na]+
3026 Keller, B. POS 301.141 301.141 [M+Na]+
3026 NewObjectiPOS 317 317.115 [M+K]+
7986 Guo, X. H., POS 315 315.253 [M+H]+ Triple quadrupole
Antioxidant Xia, Y. Q., POS 569.3829 569.3846 [M+Na]+ ToF
Antioxidant Xia, Y. Q., POS 547.4036 547.4027 [M+H]+ ToF
Antioxidant Xia, Y. Q., POS 585.3581 585.3586 [M+K]+ ToF
Antioxidant Xia, Y. Q., POS 531.4083 531.4078 [M+H]+ ToF
Antioxidant Xia, Y. Q., POS 553.3903 553.3897 [M+Na]+ ToF
Antioxidant Waters - E POS 569 569.3637 [M+K]+
Antioxidant Xia, Y. Q., POS 569.3662 569.3637 [M+K]+ ToF
8179 Keller, B. POS 185.1148 185.1148 [M+Na]+
33934 Waters - E POS 391 391.2843 [M+H]+
33934 Waters - E POS 413 413.2662 [M+Na]+
33934 Waters - E POS 429 429.2402 [M+K]+
33934 Waters - E POS 454 454.2928 [M+Na+CH3CN]+
33934 Waters - E POS 798 798.5878 [M2+NH4]+
33934 Waters - E POS 803 803.5432 [M2+Na]+
33934 Keller, B. POS 819.5172 819.5172 [M2+K]+
81531 Waters - E POS 130 130.159 [M+H]+
6228 Tong, H., B POS 74 74.06004 [M+H]+ Ion Trap
8554 Waters - E POS 163 163.039 [M+H-CH3OH]+
8554 Waters - E POS 195 195.0652 [M+H]+
21885 Waters - E POS 123 123.0917 [M+H]+
679 Tong, H., B POS 79 79.02121 [M+H]+ Ion trap
679 Tong, H., B POS 101 101.0032 [M+Na]+ Ion trap
679 Tong, H., B POS 120 120.0478 [M+H+CH3CN]+ Ion trap
679 Tong, H., B POS 137 137.0743 [M+NH4+CH3CN]+ Ion trap
679 Keller, B. POS 142.0297 142.0297 [M+Na+CH3CN]+
679 Tong, H., B POS 157 157.0352 [M2+H]+ Ion trap
679 Waters - E POS 257 257.031 [M3+Na]+
3102 Keller, B. POS 183.0804 183.0804 [M+H]+
7879 Waters - E POS 550 550.6285 [M-Cl]+
109111 Schlosser, POS 429.101 429.0887 [M+H-CH4]+ ToF
109111 Waters - E POS 445 445.12 [M+H]+
109111 Schlosser, POS 445.101 445.12 [M+H]+ ToF
109111 Waters - E POS 462 462.1466 [M+NH4]+
109111 Schlosser, POS 462.101 462.1466 [M+NH4]+ ToF
519601 Schlosser, POS 725.189 725.1639 [M+H-CH4]+
519601 Waters - E POS 741 741.1952 [M+H]+
519601 Schlosser, POS 741.189 741.1952 [M+H]+
519601 Schlosser, POS 758.189 758.2217 [M+NH4]+
5365371 Waters - E POS 338 338.3417 [M+H]+
5365371 Waters - E POS 360 360.3237 [M+Na]+
284 Tong, H., B NEG 45 44.9982 [M-H]-
Tong, H., B NEG 113 112.9856 [M2+Na-H2]-
11170 Waters - E POS 593 593.1576 [M+H]+
11170 Schlosser, POS 593.131 593.1576 [M+H]+
Keller, B. NEG 126.905 126.905 [M]-
16386 Xia, Y. Q., POS 531 531.4772 [M+H]+ ToF
16386 Xia, Y. Q., POS 553 553.4591 [M+Na]+ ToF
Tong, H., B NEG 95 94.98084 [M-H]-
887 Waters - E POS 33 33.03349 [M+H]+
887 Waters - E POS 65 65.05971 [M2+H]+
Keller, B. POS 101.0808 101.0808 [M+H]+
Keller, B. POS 123.0628 123.0628 [M+Na]+
Keller, B. POS 133.1071 133.1071 [M+H]+
Keller, B. POS 155.089 155.089 [M+Na]+
Keller, B. POS 183.1438 183.1438 [M+H]+
Keller, B. POS 205.1258 205.1258 [M+Na]+
Waters - E POS 273 273.1274 [M]+
Anti-static agent Waters - E POS 288 288.2533 [M+H]+
19241 Keller, B. NEG 212.0757 212.0751 [M-H]-
19241 Waters - E POS 214 214.0896 [M+H]+
19241 Waters - E POS 231 231.1162 [M+NH4]+
19241 Waters - E POS 236 236.0716 [M+Na]+
13387 Keller, B. POS 100.0757 100.0757 [M+H]+ Ion trap
Tran, J. C. POS 453.4 453.3435 [M+H]+ Ion trap
Tran, J. C. POS 605.3 605.2923 [M+K+C2HF3O2]+ Ion trap
Waters - E POS 679 679.5117 [M+H]+
Tran, J. C. POS 701.8 701.4936 [M+Na]+ Ion trap
Tran, J. C. POS 717.4 717.4675 [M+K]+ Ion trap
Tran, J. C. POS 831.5 831.4604 [M+K+C2HF3O2]+ Ion trap
Tran, J. C. POS 1097.3 1098.41 [M+K2+C2HF3O2+C2HF3O2+C2HIon trap
11172 Waters - E POS 667 667.1764 [M+H]+
11172 Schlosser, POS 667.159 667.1764 [M+H]+
5283387 Waters - E POS 282 282.2791 [M+H]+
5283387 Waters - E POS 303 304.2611 [M+Na]+
445639 Keller, B. NEG 281.2486 281.2486 [M-H]-
985 Keller, B. NEG 255.233 255.233 [M-H]-
174 Keller, B. POS 63.0441 63.04406 [M+H]+
174 Keller, B. POS 85.026 85.026 [M+Na]+
174 Keller, B. POS 100.9999 100.9999 [M+K]+
79689 Keller, B. POS 459.28 459.28 [M+H]+
79689 Keller, B. POS 481.2619 481.2619 [M+Na]+
79689 Keller, B. POS 497.2359 497.2359 [M+K]+
81260 Keller, B. POS 503.3062 503.3062 [M+H]+
81260 Keller, B. POS 525.2881 525.2882 [M+Na]+
81260 Keller, B. POS 541.2621 541.2621 [M+K]+
81248 Keller, B. POS 547.3324 547.3324 [M+H]+
81248 Keller, B. POS 569.3144 569.3144 [M+Na]+
81248 Keller, B. POS 585.2883 585.2883 [M+K]+
87168 Keller, B. POS 591.3586 591.3586 [M+H]+
87168 Keller, B. POS 613.3406 613.3406 [M+Na]+
87168 Keller, B. POS 629.3145 629.3145 [M+K]+
Keller, B. POS 635.3849 635.3849 [M+H]+
Keller, B. POS 657.3668 657.3668 [M+Na]+
Keller, B. POS 673.3407 673.3407 [M+K]+
120062 Keller, B. POS 679.4111 679.4111 [M+H]+
120062 Keller, B. POS 701.393 701.393 [M+Na]+
120062 Keller, B. POS 717.3669 717.3669 [M+K]+
81262 Keller, B. POS 723.4373 723.4373 [M+H]+
81262 Keller, B. POS 745.4192 745.4192 [M+Na]+
81262 Keller, B. POS 761.3932 761.3932 [M+K]+
Keller, B. POS 767.4635 767.4635 [M+H]+
Keller, B. POS 789.4454 789.4454 [M+Na]+
Keller, B. POS 805.4194 805.4194 [M+K]+
Keller, B. POS 811.4897 811.4897 [M+H]+
Keller, B. POS 833.4718 833.4717 [M+Na]+
Keller, B. POS 849.4456 849.4456 [M+K]+
Keller, B. POS 855.5159 855.5159 [M+H]+
Keller, B. POS 877.4979 877.4979 [M+Na]+
Keller, B. POS 893.4718 893.4718 [M+K]+
8117 Keller, B. POS 107.0703 107.0703 [M+H]+
8117 Keller, B. POS 129.0522 129.0522 [M+Na]+
8117 Keller, B. POS 145.0262 145.0262 [M+K]+
Keller, B. POS 899.5421 899.5421 [M+H]+
Keller, B. POS 921.5241 921.5241 [M+Na]+
Keller, B. POS 937.498 937.498 [M+K]+
8172 Keller, B. POS 151.0965 151.0965 [M+H]+
8172 Keller, B. POS 173.0784 173.0784 [M+Na]+
8172 Keller, B. POS 189.0524 189.0524 [M+K]+
8200 Keller, B. POS 195.1127 195.1227 [M+H]+
8200 Keller, B. POS 217.1046 217.1046 [M+Na]+
8200 Keller, B. POS 233.0786 233.0786 [M+K]+
62551 Keller, B. POS 239.1489 239.1489 [M+H]+
62551 Keller, B. POS 261.1309 261.1309 [M+Na]+
62551 Keller, B. POS 277.1048 277.1048 [M+K]+
Keller, B. POS 283.1751 283.1751 [M+H]+
Keller, B. POS 305.1571 305.1571 [M+Na]+
Keller, B. POS 321.131 321.131 [M+K]+
79718 Keller, B. POS 365.1572 365.1572 [M+K]+
79718 Keller, B. POS 327.2013 327.2013 [M+H]+
79718 Keller, B. POS 349.1833 349.1833 [M+Na]+
78798 Keller, B. POS 371.2276 371.2276 [M+H]+
78798 Keller, B. POS 393.2095 393.2095 [M+Na]+
78798 Keller, B. POS 409.1834 409.1834 [M+K]+
4867 Keller, B. POS 415.2538 415.2538 [M+H]+
4867 Keller, B. POS 437.2357 437.2357 [M+Na]+
4867 Keller, B. POS 453.2097 453.2097 [M+K]+
62356 Keller, B. NEG 162.9824 162.9824 [M-H]-
7061 Waters - E POS 150 150.1277 [M+H]+
1004 Tong, H., B NEG 79 78.95906 [M-H3O]-
Tong, H., B NEG 97 96.96962 [M-H]-
6811 Keller, B. POS 149.0233 149.0233 [M+H]+
6811 Waters - E POS 171 171.0053 [M+Na]+
6811 Keller, B. POS 171.0053 171.0053 [M+Na]+
6811 Guo, X. H., POS 205 204.0781 [M+C4H8]+ Triple quadrupole
439846 Keller, B. POS 77.0597 77.05971 [M+H]+
439846 Keller, B. POS 99.0416 99.04165 [M+Na]+
439846 Keller, B. POS 115.0156 115.0156 [M+K]+
Keller, B. POS 599.4365 599.4365 [M+H]+
Keller, B. POS 621.4184 621.4184 [M+Na]+
Keller, B. POS 637.3924 637.3924 [M+K]+
Keller, B. POS 657.4784 657.4784 [M+H]+
Keller, B. POS 679.4603 679.4603 [M+Na]+
Keller, B. POS 695.4342 695.4342 [M+K]+
Keller, B. POS 715.5202 715.5202 [M+H]+
Keller, B. POS 737.5022 737.5022 [M+Na]+
Keller, B. POS 753.4761 753.4761 [M+K]+
Keller, B. POS 773.5621 773.5621 [M+H]+
Keller, B. POS 795.544 795.544 [M+Na]+
Keller, B. POS 811.518 811.518 [M+K]+
Keller, B. POS 831.604 831.604 [M+H]+
Keller, B. POS 853.5859 853.5859 [M+Na]+
Keller, B. POS 869.5598 869.5598 [M+K]+
Keller, B. POS 889.6458 889.6458 [M+H]+
Keller, B. POS 911.6278 911.6278 [M+Na]+
Keller, B. POS 927.6017 927.6017 [M+K]+
Keller, B. POS 969.6696 969.6696 [M+Na]+
Keller, B. POS 947.6877 947.6877 [M+H]+
Keller, B. POS 985.6236 985.6436 [M+K]+
Keller, B. POS 1005.73 1005.73 [M+H]+
Keller, B. POS 1027.711 1027.711 [M+Na]+
Keller, B. POS 1043.685 1043.685 [M+K]+
Keller, B. POS 1063.771 1063.771 [M+H]+
Keller, B. POS 1085.753 1085.753 [M+Na]+
Keller, B. POS 1101.727 1101.727 [M+K]+
Keller, B. POS 1121.813 1121.813 [M+H]+
Keller, B. POS 1143.795 1143.795 [M+Na]+
Keller, B. POS 1159.769 1159.769 [M+K]+
Keller, B. POS 1179.855 1179.855 [M+H]+
Keller, B. POS 1201.837 1201.837 [M+Na]+
Keller, B. POS 1217.811 1217.811 [M+K]+
32881 Keller, B. POS 135.1016 135.1016 [M+H]+
32881 Keller, B. POS 157.0835 157.0835 [M+Na]+
32881 Keller, B. POS 173.0575 173.0575 [M+K]+
Keller, B. POS 193.1434 193.1434 [M+H]+
Keller, B. POS 215.1254 215.1254 [M+Na]+
Keller, B. POS 231.0993 231.0993 [M+K]+
91234 Keller, B. POS 251.1853 251.1853 [M+H]+
91234 Keller, B. POS 273.1672 273.1672 [M+Na]+
91234 Keller, B. POS 289.1412 289.1412 [M+K]+
Keller, B. POS 347.183 347.183 [M+K]+
Keller, B. POS 309.2272 309.2272 [M+H]+
Keller, B. POS 331.2091 331.2091 [M+Na]+
Keller, B. POS 367.269 367.269 [M+H]+
Keller, B. POS 389.251 389.251 [M+Na]+
Keller, B. POS 405.2249 405.2249 [M+K]+
Keller, B. POS 425.3109 425.3109 [M+H]+
Keller, B. POS 447.2928 447.2928 [M+Na]+
Keller, B. POS 463.2668 463.2668 [M+K]+
Keller, B. POS 483.3528 483.3528 [M+H]+
Keller, B. POS 505.3347 505.3347 [M+Na]+
Keller, B. POS 521.3086 521.3086 [M+K]+
Keller, B. POS 541.3946 541.3946 [M+H]+
Keller, B. POS 563.3766 563.3766 [M+Na]+
Keller, B. POS 579.3505 579.3505 [M+K]+
1032 Ijames, C. POS 621.9722 621.9729 [M6-H6+Fe3+O]+ Triple quadrupole
517045 Keller, B. POS 104.9923 104.9923 [M+Na]+
51709 Waters - E POS 159 158.964 [M+Na]+
31292 Waters - E POS 284 284.2948 [M+H]+
31292 Keller, B. POS 306.2767 306.2767 [M+Na]+
5281 Keller, B. NEG 283.2643 283.2643 [M-H]-
161744 Keller, B. POS 522.5972 522.5972 [M-Cl]+
1118 Tong, H., B NEG 80 79.95737 [M-H2O]-
70681 Keller, B. POS 242.2842 242.2842 [M]+
7874 Waters - E POS 519 519.1388 [M+H]+
7874 Schlosser, POS 519.127 519.1388 [M+H]+
7874 Waters - E POS 503 503.1075 [M+H-CH4]+
22167734 Waters - E POS 336 337.1184 [M+H]+
7622 Waters - E POS 186 186.2216 [M+H]+
31357 Waters - E POS 267 267.172 [M+H]+
8471 Waters - E POS 102 102.1277 [M+H]+
8471 Waters - E POS 239 239.2249 [M2+H2+35Cl2-35Cl]+
8471 Waters - E POS 241 241.2219 [M2+H2+37Cl2-37Cl]+
6422 Waters - E NEG 227 226.9785 [M2-H]-
6422 Waters - E NEG 249 248.9604 [M2+Na-H2]-
6422 Tong, H., B NEG 113 112.9856 [M-H]- Ion trap
13097 Waters - E POS 279 279.0933 [M+H]+
7616 Waters - E POS 144 144.1747 [M+H]+
6503 Waters - E POS 122 122.0812 [M+H]+
5590 Keller, B. POS 251.2006 251.2006 [M+H]+
Keller, B. POS 273.1825 273.1825 [M+Na]+
Keller, B. POS 647.4365 647.4365 [M+H]+
Keller, B. POS 669.4184 669.4184 [M+Na]+
Keller, B. POS 691.4627 691.4627 [M+H]+
Keller, B. POS 713.4446 713.4447 [M+Na]+
Keller, B. POS 735.4889 735.4889 [M+H]+
Keller, B. POS 757.4709 757.4709 [M+Na]+
Keller, B. POS 779.5151 779.5151 [M+H]+
Keller, B. POS 801.4971 801.4971 [M+Na]+
Keller, B. POS 823.5414 823.5414 [M+H]+
Keller, B. POS 845.5233 845.5233 [M+Na]+
Keller, B. POS 867.5676 867.5676 [M+H]+
Keller, B. POS 889.5495 889.5495 [M+Na]+
Keller, B. POS 911.5938 911.5938 [M+H]+
Keller, B. POS 933.5757 933.5757 [M+Na]+
Keller, B. POS 955.62 955.62 [M+H]+
Keller, B. POS 977.6019 977.6019 [M+Na]+
Keller, B. POS 999.6462 999.6462 [M+H]+
Keller, B. POS 1021.628 1021.628 [M+Na]+
Keller, B. POS 1043.672 1043.672 [M+H]+
Keller, B. POS 1065.654 1065.654 [M+Na]+
Keller, B. POS 1087.699 1087.699 [M+H]+
Keller, B. POS 1109.681 1109.681 [M+Na]+
24775 Keller, B. POS 295.2268 295.2268 [M+H]+
Keller, B. POS 317.2087 317.2087 [M+Na]+
448876 Keller, B. POS 339.253 339.253 [M+H]+
Keller, B. POS 361.2349 361.2349 [M+Na]+
628327 Keller, B. POS 383.2792 383.2792 [M+H]+
Keller, B. POS 405.2611 405.2611 [M+Na]+
560774 Keller, B. POS 427.3054 427.3054 [M+H]+
Keller, B. POS 449.2874 449.2874 [M+Na]+
17245 Keller, B. POS 471.3316 471.3316 [M+H]+
Keller, B. POS 493.3136 493.3136 [M+Na]+
75622 Keller, B. POS 515.3578 515.3578 [M+H]+
Keller, B. POS 537.3398 537.3398 [M+Na]+
Keller, B. POS 559.3841 559.3841 [M+H]+
Keller, B. POS 581.366 581.366 [M+Na]+
Keller, B. POS 603.4103 603.4103 [M+H]+
Keller, B. POS 625.3922 625.3922 [M+Na]+
Keller, B. POS 279.2294 279.2295 [M+Na]+
Keller, B. POS 675.4654 675.4654 [M+Na]+
Keller, B. POS 719.4916 719.4916 [M+Na]+
Keller, B. POS 763.5178 763.5178 [M+Na]+
Keller, B. POS 807.544 807.544 [M+Na]+
Keller, B. POS 851.5702 851.5702 [M+Na]+
Keller, B. POS 895.5965 895.5965 [M+Na]+
Keller, B. POS 939.6227 939.6227 [M+Na]+
Keller, B. POS 983.6489 983.6489 [M+Na]+
Keller, B. POS 1027.675 1027.675 [M+Na]+
Keller, B. POS 1071.701 1071.701 [M+Na]+
Keller, B. POS 1115.728 1115.728 [M+Na]+
Keller, B. POS 323.2557 323.2557 [M+Na]+
Keller, B. POS 367.2819 367.2819 [M+Na]+
Keller, B. POS 411.3081 411.3081 [M+Na]+
Keller, B. POS 455.3343 455.3343 [M+Na]+
Keller, B. POS 499.3605 499.3605 [M+Na]+
Keller, B. POS 543.3867 543.3867 [M+Na]+
Keller, B. POS 587.413 587.413 [M+Na]+
Keller, B. POS 631.4392 631.4392 [M+Na]+
Keller, B. POS 265.2162 265.2162 [M+H]+
Keller, B. POS 287.1981 287.1982 [M+Na]+
Keller, B. POS 661.4521 661.4521 [M+H]+
Keller, B. POS 683.4341 683.4341 [M+Na]+
Keller, B. POS 705.4784 705.4784 [M+H]+
Keller, B. POS 727.4603 727.4603 [M+Na]+
Keller, B. POS 749.5046 749.5046 [M+H]+
Keller, B. POS 771.4865 771.4865 [M+Na]+
Keller, B. POS 793.5308 793.5308 [M+H]+
Keller, B. POS 815.5127 815.5127 [M+Na]+
Keller, B. POS 837.557 837.557 [M+H]+
Keller, B. POS 859.5389 859.5389 [M+Na]+
Keller, B. POS 881.5832 881.5832 [M+H]+
Keller, B. POS 903.5652 903.5652 [M+Na]+
Keller, B. POS 925.6094 925.6094 [M+H]+
Keller, B. POS 947.5914 947.5914 [M+Na]+
Keller, B. POS 969.6356 969.6356 [M+H]+
Keller, B. POS 991.6176 991.6176 [M+Na]+
Keller, B. POS 1013.662 1013.662 [M+H]+
Keller, B. POS 1035.644 1035.644 [M+Na]+
Keller, B. POS 1057.688 1057.688 [M+H]+
Keller, B. POS 1079.67 1079.67 [M+Na]+
Keller, B. POS 1101.714 1101.714 [M+H]+
Keller, B. POS 1123.696 1123.696 [M+Na]+
Keller, B. POS 309.2424 309.2424 [M+H]+
Keller, B. POS 331.2244 331.2244 [M+Na]+
Keller, B. POS 353.2686 353.2686 [M+H]+
Keller, B. POS 375.2506 375.2506 [M+Na]+
Keller, B. POS 397.2949 397.2949 [M+H]+
Keller, B. POS 419.2768 419.2768 [M+Na]+
Keller, B. POS 441.3211 441.3211 [M+H]+
Keller, B. POS 463.303 463.303 [M+Na]+
Keller, B. POS 485.3473 485.3473 [M+H]+
Keller, B. POS 507.3292 507.3292 [M+Na]+
Keller, B. POS 529.3735 529.3735 [M+H]+
Keller, B. POS 551.3554 551.3554 [M+Na]+
Keller, B. POS 573.3997 573.3997 [M+H]+
Keller, B. POS 595.3817 595.3817 [M+Na]+
Keller, B. POS 617.4259 617.4259 [M+H]+
Keller, B. POS 639.4079 639.4079 [M+Na]+
Keller, B. POS 293.2451 293.2451 [M+Na]+
Keller, B. POS 689.481 689.481 [M+Na]+
Keller, B. POS 733.5072 733.5073 [M+Na]+
Keller, B. POS 777.5335 777.5335 [M+Na]+
Keller, B. POS 821.5597 821.5597 [M+Na]+
Keller, B. POS 865.5859 865.5859 [M+Na]+
Keller, B. POS 909.6121 909.6121 [M+Na]+
Keller, B. POS 953.6386 953.6383 [M+Na]+
Keller, B. POS 997.6645 997.6645 [M+Na]+
Keller, B. POS 1041.69 1041.691 [M+Na]+
Keller, B. POS 1085.716 1085.717 [M+Na]+
Keller, B. POS 1129.742 1129.743 [M+Na]+
Keller, B. POS 337.2713 337.2713 [M+Na]+
Keller, B. POS 381.2975 381.2975 [M+Na]+
Keller, B. POS 425.3237 425.3237 [M+Na]+
Keller, B. POS 469.35 469.35 [M+Na]+
Keller, B. POS 513.3762 513.3762 [M+Na]+
Keller, B. POS 557.4024 557.4024 [M+Na]+
Keller, B. POS 601.4286 601.4286 [M+Na]+
Keller, B. POS 645.4548 645.4548 [M+Na]+
84899 Waters - E POS 243 243.1168 [M]+
Keller, B. POS 809.4869 809.4869 [M+Na]+
Keller, B. POS 853.5131 853.5131 [M+Na]+
Keller, B. POS 897.5393 897.5393 [M+Na]+
Keller, B. POS 941.5656 941.5656 [M+Na]+
Keller, B. POS 985.5918 985.5918 [M+Na]+
Keller, B. POS 1029.618 1029.618 [M+Na]+
Keller, B. POS 1073.644 1073.644 [M+Na]+
Keller, B. POS 1117.67 1117.67 [M+Na]+
Keller, B. POS 1161.697 1161.697 [M+Na]+
Keller, B. POS 1205.723 1205.723 [M+Na]+
Keller, B. POS 1249.749 1249.749 [M+Na]+
Keller, B. POS 1293.775 1293.775 [M+Na]+
Keller, B. POS 1337.801 1337.801 [M+Na]+
Keller, B. POS 1381.828 1381.828 [M+Na]+
Keller, B. POS 1425.854 1425.854 [M+Na]+
Keller, B. POS 1469.88 1469.88 [M+Na]+
Keller, B. POS 1513.906 1513.906 [M+Na]+
Keller, B. POS 1557.932 1557.933 [M+Na]+
Keller, B. POS 1601.959 1601.959 [M+Na]+
Keller, B. POS 1645.985 1645.985 [M+Na]+
Keller, B. POS 1690.011 1690.011 [M+Na]+
Keller, B. POS 1734.037 1734.037 [M+Na]+
Keller, B. POS 1778.063 1778.064 [M+Na]+
Keller, B. POS 865.5495 865.5495 [M+Na]+
Keller, B. POS 909.5757 909.5757 [M+Na]+
Keller, B. POS 953.6019 953.6019 [M+Na]+
Keller, B. POS 997.6282 997.6282 [M+Na]+
Keller, B. POS 1041.655 1041.654 [M+Na]+
Keller, B. POS 1085.681 1085.681 [M+Na]+
Keller, B. POS 1129.707 1129.707 [M+Na]+
Keller, B. POS 1173.733 1173.733 [M+Na]+
Keller, B. POS 1217.76 1217.759 [M+Na]+
Keller, B. POS 1261.786 1261.785 [M+Na]+
Keller, B. POS 1305.812 1305.812 [M+Na]+
Keller, B. POS 1349.839 1349.838 [M+Na]+
Keller, B. POS 1393.865 1393.864 [M+Na]+
Keller, B. POS 1437.891 1437.89 [M+Na]+
Keller, B. POS 1481.918 1481.917 [M+Na]+
Keller, B. POS 1525.944 1525.943 [M+Na]+
Keller, B. POS 1569.97 1569.969 [M+Na]+
Keller, B. POS 1613.996 1613.995 [M+Na]+
Keller, B. POS 1658.023 1658.021 [M+Na]+
Keller, B. POS 1702.049 1702.048 [M+Na]+
Keller, B. POS 1746.075 1746.074 [M+Na]+
Keller, B. POS 1790.102 1790.1 [M+Na]+
Keller, B. POS 1834.128 1834.126 [M+Na]+
Keller, B. POS 893.5808 893.5808 [M+Na]+
Keller, B. POS 937.607 937.607 [M+Na]+
Keller, B. POS 981.6332 981.6332 [M+Na]+
Keller, B. POS 1025.659 1025.659 [M+Na]+
Keller, B. POS 1069.686 1069.686 [M+Na]+
Keller, B. POS 1113.712 1113.712 [M+Na]+
Keller, B. POS 1157.738 1157.738 [M+Na]+
Keller, B. POS 1201.764 1201.764 [M+Na]+
Keller, B. POS 1245.79 1245.791 [M+Na]+
Keller, B. POS 1289.817 1289.817 [M+Na]+
Keller, B. POS 1333.843 1333.843 [M+Na]+
Keller, B. POS 1377.869 1377.869 [M+Na]+
Keller, B. POS 1421.895 1421.895 [M+Na]+
Keller, B. POS 1465.921 1465.922 [M+Na]+
Keller, B. POS 1509.948 1509.948 [M+Na]+
Keller, B. POS 1553.974 1553.974 [M+Na]+
Keller, B. POS 1598 1598 [M+Na]+
Keller, B. POS 1642.026 1642.026 [M+Na]+
Keller, B. POS 1686.052 1686.053 [M+Na]+
Keller, B. POS 1730.079 1730.079 [M+Na]+
Keller, B. POS 1774.105 1774.105 [M+Na]+
Keller, B. POS 1818.131 1818.131 [M+Na]+
Keller, B. POS 1862.157 1862.158 [M+Na]+
Keller, B. POS 891.5652 891.5652 [M+Na]+
Keller, B. POS 935.5914 935.5914 [M+Na]+
Keller, B. POS 979.6176 979.6176 [M+Na]+
Keller, B. POS 1023.644 1023.644 [M+Na]+
Keller, B. POS 1067.67 1067.67 [M+Na]+
Keller, B. POS 1111.696 1111.696 [M+Na]+
Keller, B. POS 1155.722 1155.722 [M+Na]+
Keller, B. POS 1199.749 1199.749 [M+Na]+
Keller, B. POS 1243.775 1243.775 [M+Na]+
Keller, B. POS 1287.801 1287.801 [M+Na]+
Keller, B. POS 1331.827 1331.827 [M+Na]+
Keller, B. POS 1375.853 1375.854 [M+Na]+
Keller, B. POS 1419.88 1419.88 [M+Na]+
Keller, B. POS 1463.906 1463.906 [M+Na]+
Keller, B. POS 1507.932 1507.932 [M+Na]+
Keller, B. POS 1551.958 1551.958 [M+Na]+
Keller, B. POS 1595.984 1595.985 [M+Na]+
Keller, B. POS 1640.011 1640.011 [M+Na]+
Keller, B. POS 1684.037 1684.037 [M+Na]+
Keller, B. POS 1728.063 1728.063 [M+Na]+
Keller, B. POS 1772.089 1772.089 [M+Na]+
Keller, B. POS 1816.115 1816.116 [M+Na]+
Keller, B. POS 1860.142 1860.142 [M+Na]+
4277 Waters - E POS 225 225.1961 [M+H]+
4277 Waters - E POS 449 449.385 [M2+H]+
81184 Waters - E POS 153 153.1386 [M+H]+
107670 Thermo CorPOS 615.7 615.4038 [M+H]+
107670 Keller, B. POS 1229.8 1229.8 [M2+H]+
5328791 Keller, B. POS 190.0499 190.0499 [M+H]+ ToF
5328791 Keller, B. POS 212.0318 212.0318 [M+Na]+ ToF
5328791 Keller, B. POS 228.0058 228.0058 [M+K]+ ToF
5328791 Keller, B. POS 379.0925 379.0925 [M2+H]+ ToF
5328791 Keller, B. POS 441.0148 441.0142 [M2+63Cu(I)]+
5328791 Keller, B. POS 443.013 443.0124 [M2+65Cu(I)]+
5328791 Keller, B. POS 568.1351 568.1351 [M3+H]+ ToF
5328791 Harris, W. POS 644.0473 644.0468 [M3-H+K2]+ ToF
5328791 Harris, W. POS 666.0293 666.0288 [M3-H2+K2+Na]+ ToF
5328791 Harris, W. POS 680.9954 680.9949 [M3-H3+K3]+ ToF
5328791 Harris, W. POS 833.0899 833.0894 [M4-H+K2]+ ToF
5328791 Keller, B. POS 839.0974 839.0974 [M4-H2+K+Na2]+ ToF
5328791 Keller, B. POS 845.1054 845.1054 [M4-H3+Na4]+ ToF
5328791 Harris, W. POS 855.0719 855.0714 [M4-H2+K2+Na]+ ToF
5328791 Keller, B. POS 867.0874 867.0874 [M4-H4+Na5]+ ToF
5328791 Keller, B. POS 871.0453 871.0453 [M4-H2+K3]+ ToF
5328791 Keller, B. POS 994.1555 994.1555 [M5-H2O-H2+Na3]+ ToF
5328791 Keller, B. POS 172.0393 172.0393 [M-H2O+H]+ ToF
5328791 Keller, B. POS 606.0915 606.0909 [M3+K]+ ToF
5328791 Keller, B. POS 861.0794 861.0794 [M4-H3+Na3+K]+ ToF
5328791 Keller, B. POS 1036.083 1036.083 [M5-(H2O)2-H4+Na4+K]+ ToF
5328791 Keller, B. POS 1044.114 1044.114 [M5-H2+Na+K2]+ ToF
5328791 Keller, B. POS 1054.093 1054.093 [M5-H2O-H4+Na4+K]+ ToF
5328791 Keller, B. POS 1060.088 1060.088 [M5-H2+K3]+ ToF
5328791 Keller, B. POS 1066.096 1066.096 [M5-H3+K2+Na2]+ ToF
5328791 Keller, B. POS 1225.125 1225.125 [M6-(H2O)2-H4+Na4+K]+ ToF
Waters - E POS 425 0 [M+Na]+
Waters - E POS 522 0
Waters - E POS 587 0 [M+H]+
Waters - E POS 625 0 [M+K]+
Waters - E POS 696 0 [M+NH4]+
Waters - E POS 786 0 [M+Ti]+
NewObjectiPOS 217 0
NewObjectiPOS 282 0
NewObjectiPOS 599 0
NewObjectiPOS 879 0
NewObjectiPOS 933 0
type_of_contaminant
Solvent
Solvent
Solvent
Solvent
Solvent
Personal care products
Plasticiser
Plasticiser
Scintillation cocktail
Antioxidant
Antioxidant
Solvent
Airborne Contaminant
Plasticiser
Plasticiser
Antioxidant
Antioxidant
Scintillation cocktail
Plasticiser
Solvent
Solvent
Plasticiser
Solvent
Solvent

Anti-static agent
WWSANSR-UHFFFAOYSA-N
Antioxidant
OAPDHO-UHFFFAOYSA-M
Solvent
Solvent
Solvent
Solvent
KSZLT-UHFFFAOYSA-N
Anti-static agent
Plasticiser
Solvent
Filter
Filter
Filter
Slip agent
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Solvent
AFLBC-UHFFFAOYSA-N
Plasticiser
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Polyether
Solvent
Salt
Slip agent
Buffer
Catalyst
Solvent
Plasticiser
Buffer
Buffer
Buffer
Flame retardant in plastics

Crystallizing agent
Solvent
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Detergent
Catalyst
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Buffer
Catalyst
Solvent
Matrix compound
instrument chromatog ion_source_type
Micromass Platform II LC ESI
Finnigan TSQ-700 ESI


Model 3DQ GC ESI

Model 3DQ GC ESI
ThermoFinnigan LCQ Deca XP LC ESI

ThermoFinnigan LCQ Deca XP LC ESI
Q-TOF Micro(Micromass) nanoESI
API365 LC
Micromass QTOF 2 LC ESI



Thermofinnigan LCQ LC ESI


ESI
ESI
API366 LC
API365 LC
API365 LC

API365 LC
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
MALDI
New Objective common background ions [pdf]
INNOVATIONINHIGH-PERFORMANCELC-MSANALYSIS
1 888 220 2998 www.newobjective.com
Common Background Ions for Electrospray

(Positive Ion)
Ion Compound
101 (M+Na)+ DMSO
102 (M+H)+ triethylamine (TEA)
104/106 (M+Cu)+ acetonitrile
105 (2M+Na)+ acetonitrile
120 (M+Na+CH3CN)+ DMSO
122 (M+H)+ Tris
123 (M+H)+ dimethylaminopyridine (DMAP)
130 (M+H)+ diisopropylethylamine (DIPEA)
137 (M+ACN+NH4)+ DMSO
144 (M+H)+ tripropylamine (TPA)
145/147 (2M+Cu)+ acetonitrile
146 (3M+Na)+ acetonitrile
150 (M+H)+ phenyldiethylamine
153 (M+H)+ 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)
157 (2M+H)+ DMSO
159 (M+Na)+ sodium trifluoroacetate
179 (2M+Na)+ DMSO
186 (M+H)+ tributylamine
214 n-butyl benzenesulfonamide (plastisizer)
217 Unidentified contaminant
225 (M+H)+ dicyclohexyl urea (DCU)
231 (M+NH3)+ Unknown†
239/241 [(M.HCl)2-Cl]+ triethylamine
242 M+ tetrabutylammonium (C4H9)4N+
243 M+ trityl cation
257 (3M+H)+ DMSO
267 (M+H)+ tributylphosphate
273 M+ monomethoxytrityl cation (MMT)
279 (M+H)+ dibutylphthalate (plasticiser)
282 plasticizer in polyethylene
301 (M+Na)+ dibutylphthalate (plasticiser)
317 (M+K)+ dibutylphthalate (plasticiser)
336 (M+H)+ tributyl tin formate
338 (M+H)+ erucamide
360 (M+Na)+ erucamide
371 (M+H)+ polysiloxane, followed by 388
391 (M+H)+ diisooctyl phthalate (plasticiser)
413 (M+Na)+ diisooctyl phthalate (plasticiser)
425 (M+Na)+ unidentified contaminant (plasticiser)
429 (M+K)+ diisooctyl phthalate (plasticiser)
445 (M+H)+ polysiloxane, followed by 462
449 (2M+H)+ dicyclohexyl urea (DCU)
454 (M+Na+CH3CN)+ diisooctyl phthalate (plasticiser)
522 Unknown†
550 Unknown†
599 Unknown
798 (2M+NH4)+ diisooctyl phthalate (plasticiser)
803 (2M+Na)+ diisooctyl phthalate (plasticiser)
879 Unknown
933 Unknown
PEG polymers exhibit peaks 44 amu apart
Common Adducts:
(M+NH4)+ (M+18)
(M+Na)+ (M+23)
(M+K)+ (M+39)
The information contained in this document is believed reliable and accurate; however, nothing set forth herein constitutes a w
nature. ©2007 New Objective, Inc. All rights reserved.
* See Andreas Schlosser and Rudolf Volkmer-Engert “Volatile polydimethylcyclosiloxanes in the ambient laboratory air identifie
nanoelectrospray mass spectrometry”, J. Mass. Spectrom. 2003; 38: 523-525 for more information on these common backgrou
† Derived from rubber tip from disposable syringe plunger
Revised 07/09/09
Technical Note PV-3

rth herein constitutes a warranty or representation of any kind or
nt laboratory air identified as source of extreme background signals in

these common background ions.
Waters http://www.waters.com/webassets/cms/support/docs/bkgrnd_ion_mstr_list.pdf
Rev. A BACKGROUND ION LIST

ESI+ Common Background Ions
m/z Ion
ESI+ 33 (M+H)+
ESI+ 42 (M+H)+
ESI+ 59 (M+NH4)+
ESI+ 64 (M+Na)+
ESI+ 65 (2M+H)+
ESI+ 74 (M+H)+
ESI+ 79 (M+H)+
ESI+ 83 (2M+H)+
ESI+ 85 (M+H)+
ESI+ 88 (M+Formic Acid+H)+
ESI+ 101 (M+Na)+
ESI+ 102 (M+H)+
ESI+ 104 (M+Cu)+
ESI+ 106 (M+Cu)+
ESI+ 105 (2M+Na)+
ESI+ 115 (M+dimethylformamide+H)+
ESI+ 120 (M+Na+CH3CN)+
ESI+ 122 (M+H)+
ESI+ 123 (M+H)+
ESI+ 130 (M+H)+
ESI+ 137 (M+CH3CN+NH4)+
ESI+ 144 (M+H)+
ESI+ 145/147 (2M+Cu)+
ESI+ 146 (3M+Na)+
ESI+ 149 (M+H)+
ESI+ 150 (M+H)+
ESI+ 153 (M+H)+
ESI+ 157 (2M+H)+ DMSO
ESI+ 159 (M+Na)+ sodium trifluoroacetate
ESI+ 163
ESI+ 167
ESI+ 169 (2M+H)+ d6-DMSO
ESI+ 171 (M+Na)+ phthalic anhydride
ESI+ 179 (2M+Na)+ DMSO
ESI+ 186 (M+H)+ tributylamine
ESI+ 195 (M+H)+ dimethyl phthalate
ESI+ 214 (M+H)+ n-butyl benzenesulfonamide (plastisizer)
ESI+ 225 (M+H)+ dicyclohexyl urea (DCU)
ESI+ 231 (M+NH3)+ n-butyl benzenesulfonamide (plastisizer)
ESI+ 236 (M+Na)+ n-butyl benzenesulfonamide (plastisizer)
ESI+ 239/241 [(M.HCl)2-Cl]+ triethylamine
ESI+ 242 M+ tetrabutylammonium (C4H9)4N+
ESI+ 243 M+ trityl cation
ESI+ 257 (3M+H)+ DMSO
ESI+ 267 (M+H)+ tributylphosphate
ESI+ 273 M+ monomethoxytrityl cation (MMT)
ESI+ 279 M+ triphenylphosphine oxide
ESI+ 279 M+ dibutylphthalate (plasticiser)
ESI+ 282 (M+H)+ oleamide slip agent in polyethylene films
ESI+ 284 (M+H)+ stearamide slip agent in polyethylene films
ESI+ 288 (M+H)+ n,n-bis(2-hydroxyethyl) dodecanamide anti-static agent
ESI+ 301 (M+Na)+ dibutylphthalate (plasticiser)
ESI+ 303 (M+Na)+ oleamide slip agent in polyethylene films
ESI+ 317 (M+K)+ dibutylphthalate (plasticiser)
ESI+ 336 (M+H)+ tributyl tin formate
ESI+ 338 (M+H)+ erucamide slip agent in polyethylene films
ESI+ 355 siloxane from silica column
ESI+ 360 (M+Na)+ erucamide slip agent in polyethylene films
ESI+ 371 (M+H)+ decamethylcyclopentasiloxane
ESI+ 388 decamethylcyclopentasiloxane
ESI+ 391 (M+H)+ diisooctyl phthalate (plasticiser)
ESI+ 413 (M+Na)+ diisooctyl phthalate (plasticiser)
ESI+ 425 (M+Na)+ unidentified contaminant (plasticiser)
ESI+ 429 (M+K)+ diisooctyl phthalate (plasticiser) seen w/ silica capillary NanoSprayer
ESI+ 445 (M+H)+ dodecamethylcyclohexasiloxane seen w/ silica capillary NanoSprayer
ESI+ 449 (2M+H)+ dicyclohexyl urea (DCU)
ESI+ 454 (M+Na+CH3CN)+ diisooctyl phthalate (plasticiser) also observed w/ high conc. of
ESI+ 462 dodecamethylcyclohexasiloxane
ESI+ 503 seen w/ silica capillary NanoSprayer
ESI+ 519 (M+H)+ tetradecamethylcycloheptasiloxane seen w/ silica capillary NanoSprayer
ESI+ 522
ESI+ 531 (M+H)+ seen w/ Nunc polypropylene tubes
ESI+ 538 (acetate)n+(Fe)n+ observed w/ high conc. of acetic acid
ESI+ 550
ESI+ 553 (M+Na)+ seen w/ Nunc polypropylene tubes
ESI+ 555 (acetate)n+(Fe)n+ observed w/ high conc. of acetic acid
ESI+ 569 (M+K)+ seen w/ Nunc polypropylene tubes
ESI+ 587 (M+H)+ seen w/ Vanguard polypropylene tubes
ESI+ 593 (M+H)+ hexadecamethylcyclooctasiloxane
ESI+ 609 (M+Na)+ seen w/ Vanguard polypropylene tubes
ESI+ 625 (M+K)+ seen w/ Vanguard polypropylene tubes
ESI+ 667 (M+H)+ octadecamethylcyclononasiloxane
ESI+ 675 seen w/ new PEEK tubing
ESI+ 679 (M+H)+ from purified water and solvent filters
ESI+ 696 (M+NH4)+ from purified water and solvent filters
ESI+ 701 (M+Na)+ from purified water and solvent filters
ESI+ 741 (M+H)+ eicosamethylcyclodecasiloxane
ESI+ 786 (M+Ti)+ titanium adduct
ESI+ 798 (2M+NH4)+ diisooctyl phthalate (plasticiser)
ESI+ 803 (2M+Na)+ diisooctyl phthalate (plasticiser)
ESI- 26 CN- acetonitrile

ESI- 45 (HCOO)- formate
ESI- 59 (CH3CO2)- acetate
ESI- 69 (CF3CO2Na)- sodium trifluoracetate, TFA
ESI- 79 PO3- phosphate
ESI- 80 SO3- sulfate
ESI- 95 CH3SO3- methanesulfonate
ESI- 97 HSO4-
ESI- 97 H2PO4-
ESI- 113 sodium trifluoracetate, TFA
ESI+ Clusters
m/z Compound
ESI+ Clusters 18 water
ESI+ Clusters 32 methanol
ESI+ Clusters 41 acetonitrile
ESI+ Clusters 44 PEG, HO-(CH2CH2On-H)+
ESI+ Clusters 50 perfluoro, CF2
ESI+ Clusters 53 NH4Cl
ESI+ Clusters 58 PPG
ESI+ Clusters 58 NaCl
ESI+ Clusters 63 NH4Cl salts
ESI+ Clusters 68 NaFA salts
ESI+ Clusters 72 Replacement of OH by OSi(CH3)3
ESI+ Clusters 74 KCl
ESI+ Clusters 74 Si(CH3)2O (from rubber)
ESI+ Clusters 77 NH4Ac salts
ESI+ Clusters 78 DMSO
ESI+ Clusters 82 NaAc
ESI+ Clusters 136 NaTFA
ESI+ Clusters 162 Polysaccharides
ESI+ Common Adducts (M+1) (M+H)+

ESI+ Common Adducts (M+18) (M+NH4)+
ESI+ Common Adducts (M+23) (M+Na)+
ESI+ Common Adducts (M+39) (M+K)+
ESI+ Common Adducts (M+33) (M+CH3OH+H)+
ESI+ Common Adducts (M+42) (M+ACN+H)+
ESI+ Common Adducts (M+64) (M+ACN+Na)+
ESI+ Common Adducts (M+79) (M+DMSO+H)+
ESI+ Common Adducts (M+83) (M+2ACN+H)+
ESI+ Common Ion Series 79

ms/support/docs/bkgrnd_ion_mstr_list.pdf
Compound Source of Unknown
methanol
acetonitrile
acetonitrile
acetonitrile
methanol
dimethyl formamide
DMSO
Acetonitrile
d6-DMSO
acetonitrile
DMSO
triethylamine (TEA)
acetonitrile
acetonitrile
acetonitrile
acetonitrile
DMSO
tris, tris(hydroxymethyl)aminomethane
dimethylaminopyridine (DMAP)
diisopropylethyl amine (DIPEA)
DMSO
tripropylamine (TPA)
acetonitrile
acetonitrile
phthalic anhydride
phenyldiethylamine
1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)
dimethyl phthalate
dioctyl phthalate
lfonamide (plastisizer)
esulfonamide (plastisizer)
ulfonamide (plastisizer)
t in polyethylene films
ent in polyethylene films
thyl) dodecanamide anti-static agent
(plasticiser)
nt in polyethylene films
ent in polyethylene films
gent in polyethylene films

entasiloxane
e (plasticiser)
ate (plasticiser)
aminant (plasticiser)
e (plasticiser) seen w/ silica capillary NanoSprayer
ohexasiloxane seen w/ silica capillary NanoSprayer
l phthalate (plasticiser) also observed w/ high conc. of formic acid
cloheptasiloxane seen w/ silica capillary NanoSprayer

Derived from rubber tip from disposable syringe plunger
propylene tubes
d w/ high conc. of acetic acid

Derived from rubber tip from disposable syringe plunger
lypropylene tubes
d w/ high conc. of acetic acid
propylene tubes
polypropylene tubes
clooctasiloxane
d polypropylene tubes
polypropylene tubes
clononasiloxane
r and solvent filters
ater and solvent filters

ter and solvent filters
decasiloxane
halate (plasticiser)
late (plasticiser)
oracetate, TFA
oracetate, TFA
oracetate, TFA
oracetate, TFA
(nDMSO+H)+
(nDMSO+H)+
(nDMSO+H)+
(nDMSO+Na)+
(nDMSO+Na)+
(nDMSO+Na)+
plastisizer
plastisizer
plastisizer
tributylphosphate
tributylphosphate
tributylphosphate
cyclosiloxane
cyclosiloxane
cyclosiloxane
cyclosiloxane
plastisizer
plastisizer
plastisizer
plastisizer
plastisizer
plastisizer
plastisizer
Type of ions:
f+
[f+H]+
[M+H]+
[M+Na]+
[M+K]+
[M2+H] , [M3+H]+ etc...
+
[AnBm+H]+
Abbreviations
4-HCCA
2,5-DHB
MeCN, ACN
MeOH
MeNO2
HABA
SA
PEG
PPG
XaaCcamXaa
XaaMoxXaa
Explanation
fragment ion
protonated fragment ion, e.g. in-source fragmentation of peptide ions
protonated molecular ion (pseudomolecular ion)
sodiated molecular ion
potassiated molecular ion
protonated dimeric, trimeric, etc... molecular ion
protonated moleuclar ion consisting of n A and m B subunits
Explanation
α-cyano-4-hydroxycinnamic acid, common matrix substance for MALDI MS analysis

2,5-Dihydroxy benzoic acid, common matrix substance for MALDI MS analysis
acetonitrile, solvent
methanol, solvent
nitromethane, solvent
2-(4-hydroxyphenyl-azo)-benzoic acid, matrix substance for MALDI MS analysis
sinapic or sinapinic acid, common matrix substance for MALDI MS analysis
Polyethylene glycol, Repeat unit: -[O-CH2-CH2-]-; 44 Da
Polypropylene glycol, Repeat unit: -[O-C(CH3)H-CH2-]-; 58 Da
carbamidomethylated cysteine residue (+ICH2CONH2 - HI), +57Da
singly oxidized methionine residue (+O, 16 Da)
Ref
Label Author(s)
A Waters Corporation
B Applied Biosystems
C New Objective
D Sigma-Aldrich
E Thermo Corporation, Mahn, B.
F Tong, H.;Bell, D.; Tabei, K.; Siegel, M.M.

Andersen, J.S.; Kuester, B.; Podtelejnikov, A.; Mortz, E.;
G Mann, M.
H Keller, B.O.; Li, L.
I Keller, B.O.; Li, L.; Keller, H.
J Harris,W.A.; Janecki, D.J.; Reilly, J.P.
K Keller, B.O.; Sui., J; Young, A.B.; Whittal, R.M..
L Schlosser, A.; Volkmer-Engert, R.
M Tran, J.C.; Doucette, A.A.
N Verge, K.M.; Agnes, G.R.
O Paez, A.; Howe, A.
P Purves, R.W.; Gabryelski, W.; Li, L.
Q Gibson, C.R.; Brown, C.M.
R Beavis,R. C.; Chait,B. T.
S Guzzetta, A.
Clauser, K.R.; Hall, S.C.; Smith, D.M.; Webb, J.W.; Andrews,
T L.E.; Tran, H.M.; Epstein, L.B; Burlingame, A.L.
U Macha,S.F.; Limbach,P.A.; Hanton,S.D.; Owens,K.G.
V Pleasance,S.; Thibault,P.; Sim,P.G.; Boyd,R.K.
W Xia,Y.-Q.; Patel,S.; Bakhtiar,R.; Franklin,R.B.; Doss,G.A.
X Guo,X.; Bruins,A.P.; Covey,T.R.
Y Ijames, C.F.; Dutky, R.C.; Fales, H.M.
Z Hesse, M.; Meier, H.; Zeeh, B.
Ionsource
UNIMOD
New Objective
Waters
Eppenodorf
Agilent
Eppenodorf
Citation or Website/Download Information
Background Ion List online available at: www2.waters.com/CEConversion.nsf/files/3929E3EC20E43AAA8525710D004AB62E/
$file/bkgrnd_ion_mstr_list.pdf Waters http://www.waters.com/webassets/cms/suppo
common background ions [pdf]
Appendix D: Commonly Observed Background Ions: Mariner Biospectrometry's Workstation Users Guide
Technical Note: Common Background Ions for Electrospray, online available at:
http://www.newobjective.com/downloads/technotes/PV-3.pdf New Objecthttp://www.newobjective.com/downloads/tec
common background ions [pdf]
Chemical Formulas for Tween, Triton, and reduced Triton were adopted from the Sigma-Aldrich catalogue available online at:
http://www.sigmaaldrich.com
List of LC/MS contaminants online available at: www.abrf.org/index.cfm/list.msg/66994
J. Am. Soc. Mass Spectrom., 10 (1999) 1174.
Proc. 47th ASMS Conf. Mass Spectrom. Allied Topics, 1999, Dallas,TX, USA.,

Program to predict and confirm matrix clusters masses, online available at: www.chem.ualberta.ca/~liweb/links/MaClust.htm
Rapid Commun. Mass Spectrom., 16 (2002) 1714.
unpublished results; ESI
background ions, Tween, Triton, PEGs, PPGs at www.chem.ualberta.ca/~massspec/es_ions.pdf (R.M. Whittal)
J. Mass Spectrom., 38 (2003) 523.
Canadian Chemical News, 56 (2004) 14.
Rev. Sci. Instrument, 68 (1997) 3252.
J. Am. Soc. Mass spectrom., 14 (2003) 14.
Anal. Chem., 62 (1990) 1836.
www.ionsource.com; Carbohydrate marker ions Ionsource http://ionsource.com/
pretty cool site with lots of informati
Proc. Natl. Acad. Sci. U.S.A., 92 (1995) 5072., and http://prospector.ucsf.edu
J. Am. Soc. Mass Spectrom., 12 (2001), 732.


Spektroskopische Methoden in der organischen Chemie, Georg Thieme Verlag, Stuttgart, 3. Aufl. 1987, ISBN: 3-13-576103-7
http://ionsource.com/ pretty cool site with lots of information
http://www.unimod.org interactive list of protein modifications for mass spectrome
http://www.newobjective.com/downloads/technotes/PV-3.pdf common background ions [pdf]
http://www.waters.com/webassets/cms/support/docs/bkgrnd_ion_mstr_list.pdf common background ions [pdf]
http://www.eppendorf.com/uploads/media/Application_282_Safe-Lock-Tubes_DNA-LoBind-Tubes_Avoiding-interferenc_01.pdf
Avoiding interferences and contaminants using Eppendorf
http://www.eppendorf.com/uploads/media/Application_282_Safe-Lock-Tubes_DNA-LoBind-Tubes_Avoiding-interferenc_01.pdf
Avoiding interferences and contaminants using Eppendorf
ackground ions [pdf]
ackground ions [pdf]
site with lots of information

tions for mass spectrometry
minants using Eppendorf Safe-Lock Tubes in mass spectrometry studies of natural products
minants using Eppendorf Safe-Lock Tubes in mass spectrometry studies of natural products

UWPR CommonMassSpecContaminants

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UWPR CommonMassSpecContaminants

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adapted from supplementary Data:

33.033491 [M+H]+ CH3OH Methanol Acetonitrile, solvent X

Monoisotopic ion mass Formula for M or subunit or

s spectrometry, negative mode

Possible origin and other comments References

Fragment from acetonitrile A,F

Observed Formula for M or subunit Compound ID

(M+H) Exact mass Phthalate

388.12779 [(Si [CH3]2 O)5 + H + NH3]+ +17 Da ammonium adducts

355.06994 [(Si [CH3]2 O)5 + H]+ -16 Da loss of methane

Iron-Acetate clusters 538, 555 and 534

REPEATING UNITS, negative mode

Observed Formula for M or subunit Compound ID

Alkane chains, waxes, fatty acids, methylation +

fragment ion originating from phthalate esters

Polysiloxane, followed by m/z 388 388.12779

-[CH2]-, alkane chains, waxes, fatty acids, methylation

olymer (PTFE). From lithium grease used on 1100 LC pump modules.

try replacing the needle.

OH ↔ NH2, e.g. de-amidiation, CHNO compounds

Br ↔ OH, halogen exchange with hydroxy group (typically -Br + OH)

± SO2, sulfur compounds

± SO3, sulfur compounds

Abbreviatio Compositio Monosaccharide

Monosaccharide / Monoisotopic mass Low Mass CID

N-Acetylglucosamine 4 812.3176 812.76 32

Mannose 3 486.1584 486.42 18

Fucose 1 146.0579 146.14 6

Glyco Peptide Mass Calculation

Galactose 3 486.1584 486.42 18

N-Acetylglucosamine 5 1015.397 1015.95 40

Mannose 3 486.1584 486.42 18

Fucose 1 146.0579 146.14 6

Glyco Peptide Mass Calculation

Galactose 4 648.2112 648.56 24

N-Acetylglucosamine 6 1218.4764 1219.14 48

Mannose 3 486.1584 486.42 18

Fucose 1 146.0579 146.14 6

Glyco Peptide Mass Calculation

N-Acetylglucosamine 2 406.1588 406.38 16

Mannose 7 1134.3696 1134.98 42

Fucose 1 146.0579 146.14 6

Glyco Peptide Mass Calculation

Galactose 1 162.0528 162.14 6

N-Acetylglucosamine 3 609.2382 609.57 24

Mannose 6 972.3168 972.84 36

Fucose 1 146.0579 146.14 6

Glyco Peptide Mass Calculation

N-Acetylglucosamine 2 406.1588 406.38 16

Mannose 3 486.1584 486.42 18

Glyco Peptide Mass Calculation

20 4 52 C8O5NH13 203.0794 203.19 8 5

15 0 30 C6O5H10 162.0528 162.14 6 5

4 0 10 C6O4H10 146.0579 146.14 6 4

15 0 30 C6O5H10 162.0528 162.14 6 5

25 5 65 C8O5NH13 203.0794 203.19 8 5

15 0 30 C6O5H10 162.0528 162.14 6 5

4 0 10 C6O4H10 146.0579 146.14 6 4