Library Search Report

File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 1 of 10
Sample ID:I I Vial Number: 0

Pk # RT Hit Compound Name Match R.Match Prob. CAS Library

1 0.729 1 2-(3-Hydroxyphenyl)ethanol 149 825 0.0 13398-94-2 nist_msms

1 0.729 2 Phe-Pro-Lys 251 746 0.0 nist_msms

1 0.729 3 Phe-Pro 216 710 0.0 nist_msms

3 1.444 1 1,2-Diamino-2-methylpropane 273 965 0.0 811-93-8 nist_msms

3 1.444 2 1,2-Diamino-2-methylpropane 270 955 0.0 811-93-8 nist_msms

3 1.444 3 1,2-Diamino-2-methylpropane 269 937 0.0 811-93-8 nist_msms

4 1.499 1 Pentane, 3-methyl- 995 995 0.0 96-14-0 mainlib

4 1.499 2 Pentane, 3-ethyl-2,2-dimethyl- 950 967 0.0 16747-32-3 replib

4 1.499 3 Hexane, 2,2,3-trimethyl- 963 963 0.0 16747-25-4 mainlib

5 1.569 1 n-Hexane 998 998 0.0 110-54-3 replib

5 1.569 2 Methane, isocyanato- 802 990 0.0 624-83-9 replib

5 1.569 3 Methane, isocyanato- 800 988 0.0 624-83-9 mainlib

6 1.734 1 2-Ethylcyclohexanol 411 956 0.0 3760-20-1 nist_msms

6 1.734 2 1-Cyclohexylethanol 404 953 0.0 1193-81-3 nist_msms

6 1.734 3 2-Ethylcyclohexanol 404 953 0.0 3760-20-1 nist_msms

7 1.984 1 2-Amino-oxazole 763 991 0.0 4570-45-0 mainlib

7 1.984 2 Cyclohexane 886 981 0.0 110-82-7 replib

7 1.984 3 cis-3-Nonen-1-ol 268 972 0.0 10340-23-5 nist_msms

8 3.460 1 trans-2-Octenoic acid, ethyl ester 738 961 0.0 7367-82-0 nist_msms

8 3.460 2 3-Pentanol, 3-methyl- 886 958 0.0 77-74-7 mainlib

8 3.460 3 3-Pentanol, 3-methyl- 879 953 0.0 77-74-7 replib

9 5.531 1 Lys-His 206 674 0.0 nist_msms

9 5.531 2 4-Carboxychloro-N-acetoxypiperidine 267 655 0.0 mainlib

9 5.531 3 Nî-Acetyl-L-lysine 160 643 0.0 692-04-6 nist_msms

10 9.592 1 Diethylene glycol monoethyl ether 134 876 0.0 111-90-0 nist_msms

10 9.592 2 Diethylene glycol monoethyl ether 129 841 0.0 111-90-0 nist_msms

10 9.592 3 Diethylene glycol monoethyl ether 127 828 0.0 111-90-0 nist_msms

11 9.802 1 His-Pro-Lys 283 789 0.0 nist_msms

11 9.802 2 Oxazolidine, 2-methyl- 227 773 0.0 16250-70-7 mainlib

11 9.802 3 2-Pentanone, 3-methyl- 255 766 0.0 565-61-7 replib

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 2 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
12 10.533 1 Nicotinuric acid 205 695 0.0 583-08-4 nist_msms

12 10.533 2 2-Methoxycinnamic acid 103 578 0.0 6099-03-2 nist_msms

12 10.533 3 S-Carboxymethyl-L-cysteine 146 574 0.0 638-23-3 nist_msms

13 10.808 1 4-(2-Aminoethyl)benzenesulfonyl fluoride 233 841 0.0 nist_msms

13 10.808 2 Atropine 243 840 0.0 51-55-8 nist_msms

13 10.808 3 2-(3-Hydroxyphenyl)ethanol 219 828 0.0 13398-94-2 nist_msms

14 10.998 1 4,4-Dimethyl-thiazolidine 201 725 0.0 56400-70-5 mainlib

14 10.998 2 Benzyl acrylate 234 680 0.0 2495-35-4 replib

14 10.998 3 Bicyclo[5.1.0]octane, 8-methylene- 279 675 0.0 54211-15-3 mainlib

15 11.128 1 Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)- 963 977 0.0 2867-05-2 mainlib

15 11.128 2 Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)- 951 976 0.0 2867-05-2 replib

15 11.128 3 Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)- 936 971 0.0 28634-89-1 mainlib

16 11.303 1 à-Pinene 984 985 0.0 80-56-8 replib

16 11.303 2 (1R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene 984 984 0.0 7785-70-8 mainlib

16 11.303 3 3-Carene 968 979 0.0 13466-78-9 mainlib

17 12.453 1 á-Phellandrene 946 976 0.0 555-10-2 mainlib

17 12.453 2 Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)- 896 971 0.0 28634-89-1 replib

17 12.453 3 á-Phellandrene 966 970 0.0 555-10-2 replib

18 12.498 1 2,6-Octadiene, 4-methyl- 636 833 0.0 74498-94-5 mainlib

18 12.498 2 1,5-Heptadiene, 3,4-dimethyl- 644 820 0.0 mainlib

18 12.498 3 Cyclopropanecarboxylic acid, oct-3-en-2-yl ester 592 808 0.0 mainlib

19 12.894 1 á-Myrcene 970 970 0.0 123-35-3 replib

19 12.894 2 á-Myrcene 962 964 0.0 123-35-3 replib

19 12.894 3 á-Myrcene 958 961 0.0 123-35-3 mainlib

20 13.319 1 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- 956 962 0.0 99-86-5 replib

20 13.319 2 Cyclohexene, 3-methyl-6-(1-methylethylidene)- 811 957 0.0 586-63-0 mainlib

20 13.319 3 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- 923 956 0.0 99-86-5 mainlib

21 13.554 1 cis-Aconitic acid 160 988 0.0 585-84-2 nist_msms

21 13.554 2 Eucalyptol 978 982 0.0 470-82-6 mainlib

21 13.554 3 Eucalyptol 977 979 0.0 470-82-6 replib

22 13.724 1 N,N-Di(2-propynyl)-N-ethylamine 283 680 0.0 13002-92-1 mainlib

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 3 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
22 13.724 2 Oxirane, 2-butyl-2-(chloromethyl)- 328 664 0.0 86488-91-7 mainlib

22 13.724 3 N,N-Diethylaniline 230 656 0.0 91-66-7 nist_msms

23 13.909 1 Adonitol 337 938 0.0 488-81-3 nist_msms

23 13.909 2 L-(-)-Arabitol 322 895 0.0 7643-75-6 nist_msms

23 13.909 3 Cyanamide, dimethyl- 311 866 0.0 1467-79-4 mainlib

24 13.969 1 ç-Terpinene 970 978 0.0 99-85-4 mainlib

24 13.969 2 ç-Terpinene 954 965 0.0 99-85-4 replib

24 13.969 3 ç-Terpinene 950 957 0.0 99-85-4 replib

25 14.099 1 3,7-Nonadien-2-one, 8-methyl-, (E)- 261 802 0.0 35408-14-1 mainlib

25 14.099 2 Lys-Leu 180 759 0.0 nist_msms

25 14.099 3 1,2,3-Benzothiadiazole 309 683 0.0 273-77-8 replib

26 14.219 1 Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1- 962 968 0.0 15537-55-0 mainlib

methylethyl)-, (1à,2á,5à)-
26 14.219 2 Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, cis- 917 955 0.0 7299-41-4 mainlib

26 14.219 3 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, 931 945 0.0 29803-81-4 mainlib

trans-
27 14.349 1 Cyclohexene, 3-methyl-6-(1-methylethylidene)- 793 900 0.0 586-63-0 mainlib

27 14.349 2 Cyclopenta[c]pyran-1,3-dione, 4,4a,5,6-tetrahydro- 694 869 0.0 66407-26-9 mainlib

4,7-dimethyl-
27 14.349 3 Cyclohexene, 1,5,5-trimethyl-3-methylene- 818 866 0.0 16609-28-2 mainlib

28 14.624 1 1,6-Octadien-3-ol, 3,7-dimethyl- 962 966 0.0 78-70-6 replib

28 14.624 2 1,6-Octadien-3-ol, 3,7-dimethyl- 961 965 0.0 78-70-6 replib

28 14.624 3 1,6-Octadien-3-ol, 3,7-dimethyl- 958 963 0.0 78-70-6 mainlib

29 14.954 1 4-Octene, 2,3,7-trimethyl-, [S-(E)]- 435 806 0.0 52763-13-0 mainlib

29 14.954 2 4,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylic 424 767 0.0 mainlib

acid
29 14.954 3 Propanal, 2-propenylhydrazone 576 748 0.0 19031-78-8 mainlib

30 15.024 1 3-Methoxycarbonylpyrazole 388 734 0.0 15366-34-4 mainlib

30 15.024 2 Furoylglycine 347 695 0.0 5657-19-2 mainlib

30 15.024 3 N-Z-L-Homoserine lactone 141 601 0.0 35677-89-5 nist_msms

31 15.239 1 DL-à-Phenylglycine 235 783 0.0 2835-06-5 nist_msms

31 15.239 2 p-Phenylenediamine 413 689 0.0 106-50-3 nist_msms

31 15.239 3 2-Hydroxyphenylacetic acid 206 689 0.0 614-75-5 nist_msms

32 15.460 1 Terpinen-4-ol 952 971 0.0 562-74-3 replib

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 4 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
32 15.460 2 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, (R)- 935 966 0.0 20126-76-5 replib

32 15.460 3 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, (R)- 956 962 0.0 20126-76-5 mainlib

33 15.665 1 à-Terpineol 949 954 0.0 98-55-5 replib

33 15.665 2 L-à-Terpineol 947 947 0.0 10482-56-1 mainlib

33 15.665 3 à-Terpineol 940 945 0.0 98-55-5 mainlib

34 15.725 1 4-Terpinenyl acetate 918 967 0.0 4821-04-9 mainlib

34 15.725 2 4-Terpinenyl acetate 899 951 0.0 4821-04-9 replib

34 15.725 3 Cyclohexene, 3-methyl-6-(1-methylethylidene)- 764 946 0.0 586-63-0 mainlib

35 15.905 1 Chlorine 322 859 0.0 7782-50-5 mainlib

35 15.905 2 Triethylamine 302 806 0.0 121-44-8 nist_msms

35 15.905 3 Triethylamine 302 805 0.0 121-44-8 nist_msms

36 16.005 1 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate 973 983 0.0 7149-26-0 mainlib

36 16.005 2 Linalyl acetate 979 979 0.0 115-95-7 mainlib

36 16.005 3 Linalyl acetate 977 977 0.0 115-95-7 replib

37 16.135 1 Citric acid 355 711 0.0 77-92-9 nist_msms

37 16.135 2 Mesaconic acid 165 663 0.0 498-24-8 nist_msms

37 16.135 3 Thieno[2,3-c]pyridine 267 602 0.0 272-12-8 mainlib

38 16.205 1 3,4-(Methylenedioxy)toluene 374 758 0.0 7145-99-5 replib

38 16.205 2 Propanedioic acid, (benzoylhydrazino)hydroxy-, 328 699 0.0 mainlib

dimethyl ester
38 16.205 3 Benzoic acid, 2-methoxy-, 2-oxo-2-phenylethyl ester 344 697 0.0 55153-19-0 mainlib

39 16.315 1 Aziridine, 1-propyl- 362 846 0.0 5536-98-1 mainlib

39 16.315 2 2-n-Propylaziridine 371 795 0.0 3647-38-9 mainlib

39 16.315 3 Arg-Lys-Ile 365 783 0.0 nist_msms

40 16.455 1 Cyclohexene, 4-methylene-1-(1-methylethyl)- 518 651 0.0 99-84-3 mainlib

40 16.455 2 2-(2-Hydroxyethoxy)phenol 489 640 0.0 4792-78-3 nist_msms

40 16.455 3 Nylidrin 335 639 0.0 447-41-6 nist_msms

41 16.500 1 2-Carbethoxy-N-methylpyrrolidine 228 737 0.0 30727-23-2 mainlib

41 16.500 2 Hygrine 253 734 0.0 496-49-1 mainlib

41 16.500 3 TRH 258 733 0.0 24305-27-9 mainlib

42 16.580 1 Bicyclo[2.2.1]heptane, 7,7-dimethyl-2-methylene- 754 933 0.0 471-84-1 replib

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 5 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
42 16.580 2 Cyclohexane, 1-methylene-4-(1-methylethenyl)- 782 923 0.0 499-97-8 replib

42 16.580 3 Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)- 667 918 0.0 28634-89-1 replib

43 16.705 1 2-Furanmethanamine, tetrahydro- 560 720 0.0 4795-29-3 replib

43 16.705 2 2-Furanmethanamine, tetrahydro- 551 709 0.0 4795-29-3 replib

43 16.705 3 2-Furanmethanamine, tetrahydro- 551 709 0.0 4795-29-3 mainlib

44 16.770 1 Taurine 204 817 0.0 107-35-7 nist_msms

44 16.770 2 Taurine 199 796 0.0 107-35-7 nist_msms

44 16.770 3 Taurine 196 784 0.0 107-35-7 nist_msms

45 16.840 1 3-Cyclohexene-1-methanol, à,à,4-trimethyl-, acetate 986 987 0.0 80-26-2 replib

45 16.840 2 3-Cyclohexene-1-methanol, à,à,4-trimethyl-, acetate 974 981 0.0 80-26-2 replib

45 16.840 3 3-Cyclohexene-1-methanol, à,à,4-trimethyl-, acetate 967 975 0.0 80-26-2 mainlib

46 17.080 1 N-Fluoroiminomalonic nitrile 772 772 0.0 13511-45-0 mainlib

46 17.080 2 4-Methyl-2-pyrazolin-5-one 631 631 0.0 13315-23-6 mainlib

46 17.080 3 Pentafluoroguanidine 617 617 0.0 10051-06-6 mainlib

47 17.165 1 Allantoic acid 230 812 0.0 99-16-1 nist_msms

47 17.165 2 Allantoic acid 222 784 0.0 99-16-1 nist_msms

47 17.165 3 Allantoic acid 251 755 0.0 99-16-1 nist_msms

48 17.315 1 2,6-Diaminopimelic acid 125 742 0.0 583-93-7 nist_msms

48 17.315 2 Piroxicam 147 729 0.0 36322-90-4 nist_msms

48 17.315 3 2,6-Diaminopimelic acid 131 710 0.0 583-93-7 nist_msms

49 17.370 1 Lys-His 376 713 0.0 nist_msms

49 17.370 2 Salicylic acid 345 710 0.0 69-72-7 nist_msms

49 17.370 3 Salicylic acid 338 697 0.0 69-72-7 nist_msms

50 17.435 1 Butanoic acid, 3-methyl-3-nitroso-, methyl ester 226 824 0.0 49680-44-6 mainlib

50 17.435 2 His-Cys-Arg 264 755 0.0 nist_msms

50 17.435 3 tert-Butyl methyl carbonate 142 735 0.0 32793-05-8 mainlib

51 17.515 1 Phenol, 4-[2-(dimethylamino)ethyl]- 486 823 0.0 539-15-1 nist_msms

51 17.515 2 4-Hydroxyphenethyl alcohol 446 743 0.0 501-94-0 nist_msms

51 17.515 3 2-Hydroxyphenethyl alcohol 477 732 0.0 7768-28-7 nist_msms

52 17.600 1 2-Butanone, 3-methoxy-3-methyl- 262 830 0.0 36687-98-6 mainlib

52 17.600 2 Butane, 2-ethoxy- 258 819 0.0 2679-87-0 replib

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 6 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
52 17.600 3 Butane, 2-ethoxy- 254 806 0.0 2679-87-0 mainlib

53 17.645 1 Cyclopropane, (R,R)-1-((Z),(Z)-hexa-1',3'-dienyl)- 306 774 0.0 77210-41-4 mainlib

2-ethenyl-
53 17.645 2 Acetonitrile, bromo- 377 745 0.0 590-17-0 replib

53 17.645 3 Germacrene D 272 733 0.0 23986-74-5 nist_msms

54 17.740 1 Acrolein,dimethyl acetal 217 745 0.0 6044-68-4 mainlib

54 17.740 2 Acrolein,dimethyl acetal 228 686 0.0 6044-68-4 replib

54 17.740 3 Hydrocinnamic acid 214 686 0.0 501-52-0 nist_msms

55 17.836 1 4-Heptenal, (E)- 808 808 0.0 929-22-6 mainlib

55 17.836 2 Butanimidamide, N-(1-chloro-2-methyl-1-butenyl)-2- 640 800 0.0 40645-73-6 mainlib

methyl-
55 17.836 3 Cyclopropaneethanol 546 702 0.0 2566-44-1 mainlib

56 17.956 1 Bicyclo[6.1.0]non-1-ene 368 890 0.0 2570-06-1 mainlib

56 17.956 2 Bicyclo[5.2.0]non-1-ene 367 889 0.0 65811-17-8 mainlib

56 17.956 3 1,5-Cyclodecadiene, 1,5-dimethyl-8-(1- 791 884 0.0 75023-40-4 mainlib

methylethenyl)-, [S-(Z,E)]-
57 18.141 1 Anthranilic acid 193 967 0.0 118-92-3 nist_msms

57 18.141 2 Anthranilic acid 164 824 0.0 118-92-3 nist_msms

57 18.141 3 Adenosine 5'-diphosphate 293 732 0.0 58-64-0 nist_msms

58 18.236 1 1-Pyrrolidinyloxy, 3-amino-2,2,5,5-tetramethyl- 678 678 0.0 34272-83-8 mainlib

58 18.236 2 Cyclobuta[1,2-d:3,4-d']bis[1,3]dioxole, tetrahydro-, 618 618 0.0 70004-63-6 mainlib

(3aà,3bá,6aá,6bà)-
58 18.236 3 2-Ethylbutyric acid, tetrahydrofurfuryl ester 608 608 0.0 mainlib

59 18.391 1 (ñ)-Lavandulol 402 622 0.0 58461-27-1 nist_msms

59 18.391 2 Borneol 390 603 0.0 507-70-0 nist_msms

59 18.391 3 Borneol 383 593 0.0 507-70-0 nist_msms

60 18.476 1 2-Methoxybenzyl alcohol 385 880 0.0 612-16-8 nist_msms

60 18.476 2 2-Methoxybenzyl alcohol 374 856 0.0 612-16-8 nist_msms

60 18.476 3 2-Methoxybenzyl alcohol 369 785 0.0 612-16-8 nist_msms

61 18.631 1 Lys-Arg 481 832 0.0 nist_msms

61 18.631 2 Ser-Gln-Arg 392 829 0.0 nist_msms

61 18.631 3 Lys-Arg 376 793 0.0 nist_msms

62 18.766 1 Hexamethylphosphoramide 402 705 0.0 680-31-9 nist_msms

62 18.766 2 Hexamethylphosphoramide 390 683 0.0 680-31-9 nist_msms

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 7 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
62 18.766 3 Hexamethylphosphoramide 381 667 0.0 680-31-9 nist_msms

63 18.876 1 2,2'-Thiodiethanol 822 822 0.0 111-48-8 nist_msms

63 18.876 2 3-Hexen-1-ol, propanoate, (Z)- 486 810 0.0 33467-74-2 mainlib

63 18.876 3 1,3,5-Triazine, 2,4,6-trimethyl- 754 754 0.0 823-94-9 mainlib

64 19.066 1 N-à-(tert-Butoxycarbonyl)-L-Valine 705 705 0.0 13734-41-3 nist_msms

64 19.066 2 N-à-(tert-Butoxycarbonyl)-L-Valine 703 703 0.0 13734-41-3 nist_msms

64 19.066 3 N-à-(tert-Butoxycarbonyl)-L-Valine 673 673 0.0 13734-41-3 nist_msms

65 19.181 1 Resorcinol 336 883 0.0 108-46-3 nist_msms

65 19.181 2 Ile-Arg 291 745 0.0 nist_msms

65 19.181 3 Ser-Ile-Arg 267 736 0.0 nist_msms

66 19.271 1 Furfural 465 854 0.0 98-01-1 replib

66 19.271 2 3-Furaldehyde 459 842 0.0 498-60-2 mainlib

66 19.271 3 Furfural 451 827 0.0 98-01-1 mainlib

67 19.366 1 L-(+)-Rhamnose 256 732 0.0 3615-41-6 nist_msms

67 19.366 2 Borane, diethyl(decyloxy)- 249 712 0.0 mainlib

67 19.366 3 Homovanillic acid 292 710 0.0 306-08-1 nist_msms

68 19.486 1 Monomyristin 206 866 0.0 589-68-4 nist_msms

68 19.486 2 Monomyristin 201 844 0.0 589-68-4 nist_msms

68 19.486 3 cis-3-Nonen-1-ol 167 676 0.0 10340-23-5 nist_msms

69 19.631 1 3-Hydroxypyridine 174 870 0.0 109-00-2 nist_msms

69 19.631 2 3-Aminothiophenol 518 864 0.0 22948-02-3 nist_msms

69 19.631 3 2-Ketobutyric acid 531 796 0.0 600-18-0 nist_msms

70 19.786 1 Hex-4-yn-3-one, 2,2-dimethyl- 232 676 0.0 71932-99-5 replib

70 19.786 2 Trichoside, tetraacetate 177 632 0.0 20633-70-9 mainlib

70 19.786 3 trans-3-tert-butylcycloheptanol 226 623 0.0 19790-14-8 mainlib

71 19.841 1 L-(-)-Arabitol 219 895 0.0 7643-75-6 nist_msms

71 19.841 2 L-Threitol 186 871 0.0 2319-57-5 nist_msms

71 19.841 3 L-Threitol 186 870 0.0 2319-57-5 nist_msms

72 19.906 1 Amantadine 165 829 0.0 768-94-5 nist_msms

72 19.906 2 1,3-Methanopentalene, octahydro- 241 828 0.0 13913-22-9 mainlib

72 19.906 3 3-Hexyne, 2-methyl- 169 787 0.0 36566-80-0 mainlib

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 8 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
73 19.981 1 Adenosine 2',3'-cyclic monophosphate 129 746 0.0 11002-78-1 nist_msms

73 19.981 2 Gly-Ala 132 725 0.0 nist_msms

73 19.981 3 5-(m-Tolyl)-1H-tetrazole 145 724 0.0 3441-00-7 mainlib

74 20.021 1 L(-)-Fucose 179 803 0.0 2438-80-4 nist_msms

74 20.021 2 3-(Dioxolan-2-yl)-1,1-dimethyl-2- 129 683 0.0 mainlib

phenylpropylhydroxylamine
74 20.021 3 1,2-Propadiene, 1,1-dichloro- 176 626 0.0 108562-60-3 mainlib

75 20.096 1 2-Butanol, 3-methyl-, acetate 208 728 0.0 5343-96-4 replib

75 20.096 2 Tyr-Asp-Arg 329 683 0.0 nist_msms

75 20.096 3 Bicyclo[2.2.1]heptan-2-ol, 2-(2-cyclopenten-1-yl)- 253 667 0.0 107081-99-2 mainlib

76 20.206 1 (+)-Methamphetamine 192 771 0.0 537-46-2 nist_msms

76 20.206 2 Uridine 5'-monophosphate 285 762 0.0 58-97-9 nist_msms

76 20.206 3 Coniine 372 744 0.0 458-88-8 nist_msms

77 20.311 1 2-Dimethylamino-6-hydroxypurine 149 820 0.0 1445-15-4 nist_msms

77 20.311 2 Disulfide, ethyl isopentyl 169 802 0.0 72437-60-6 replib

77 20.311 3 Tyr-Val-Lys 217 783 0.0 nist_msms

78 20.422 1 2,5-Diamino-4,6-dihydroxypyrimidine 358 717 0.0 nist_msms

78 20.422 2 2,5-Diamino-4,6-dihydroxypyrimidine 350 701 0.0 nist_msms

78 20.422 3 L-á-Homoserine 275 689 0.0 16504-56-6 nist_msms

79 20.522 1 L-(-)-Arabitol 304 819 0.0 7643-75-6 nist_msms

79 20.522 2 Adonitol 297 769 0.0 488-81-3 nist_msms

79 20.522 3 4,6-dimethyl-2-(propan-2-yl)-1,3,5-dithiazinane 341 717 0.0 104691-40-9 mainlib

80 20.927 1 5-Methylcytidine 999 999 0.0 2140-61-6 nist_msms

80 20.927 2 5-Aminoorotic acid 995 995 0.0 7164-43-4 nist_msms

80 20.927 3 Taurine 994 994 0.0 107-35-7 nist_msms

81 21.197 1 N-Acetylglucosaminylasparagine 758 758 0.0 2776-93-4 nist_msms

81 21.197 2 Lys-Glu-Arg 273 751 0.0 nist_msms

81 21.197 3 N-Acetylglucosaminylasparagine 746 746 0.0 2776-93-4 nist_msms

82 22.087 1 1,2-Dithiane-4,5-diol 216 725 0.0 14193-38-5 nist_msms

82 22.087 2 1,2-Dithiane-4,5-diol 207 717 0.0 14193-38-5 nist_msms

82 22.087 3 1,2-Dithiane-4,5-diol 265 699 0.0 14193-38-5 nist_msms

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 9 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
83 22.252 1 Ethyl methoxyacetate 261 888 0.0 3938-96-3 nist_msms

83 22.252 2 Ethyl methoxyacetate 255 867 0.0 3938-96-3 nist_msms

83 22.252 3 Ethyl methoxyacetate 250 850 0.0 3938-96-3 nist_msms

84 22.407 1 His-Pro-Lys 259 837 0.0 nist_msms

84 22.407 2 His-Pro-Lys 278 748 0.0 nist_msms

84 22.407 3 His-Ala-Arg 284 735 0.0 nist_msms

85 22.812 1 Spiro[4.5]dec-7-ene-1,6-dione, 4,8-dimethyl- 186 838 0.0 69494-14-0 mainlib

85 22.812 2 Butyl aldoxime, 2-methyl-, syn- 290 618 0.0 49805-56-3 mainlib

85 22.812 3 2-(2-Acetyl-1-methylcyclopropyl)thiophene 192 617 0.0 mainlib

86 23.048 1 1,3,4-Thiadiazol-2-amine, 5-[(1-methylpropyl)thio]- 176 783 0.0 33313-08-5 mainlib

86 23.048 2 1,3,4-Thiadiazol-2-amine, 5-[(1-methylethyl)thio]- 214 771 0.0 30062-47-6 mainlib

86 23.048 3 1,3,4-Thiadiazol-2-amine, 5-[(2-methylpropyl)thio]- 169 771 0.0 33313-07-4 mainlib

87 23.353 1 Imidazole-4-carboxylic acid, 1-methyl- 319 674 0.0 41716-18-1 mainlib

87 23.353 2 Pterine 247 557 0.0 2236-60-4 nist_msms

87 23.353 3 5-Methylcytidine 262 553 0.0 2140-61-6 nist_msms

88 23.638 1 Dioctyl phthalate 468 950 0.0 117-84-0 nist_msms

88 23.638 2 Bis(2-ethylhexyl) phthalate 463 938 0.0 117-81-7 nist_msms

88 23.638 3 Bis(2-ethylhexyl) phthalate 482 927 0.0 117-81-7 nist_msms

89 23.843 1 Carbonic acid, 1-methylethyl phenyl ester 142 672 0.0 943-57-7 mainlib

89 23.843 2 Diethylaminoethyltrifluorophosphorane 144 668 0.0 mainlib

89 23.843 3 4-Hydroxybenzoic acid 92 664 0.0 99-96-7 nist_msms

90 23.918 1 N-(2-Hydroxy-1-phenyl-ethyl)-benzenesulfonamide 226 777 0.0 nist_msms

90 23.918 2 N-(2-Hydroxy-1-phenyl-ethyl)-benzenesulfonamide 225 774 0.0 nist_msms

90 23.918 3 N-(2-Hydroxy-1-phenyl-ethyl)-benzenesulfonamide 222 765 0.0 nist_msms

91 24.028 1 Benzamide, O-[(phenylamino)carbonyl]oxime 195 703 0.0 mainlib

91 24.028 2 3H-1,2-Dithiol-3-one, 4-methyl- 322 645 0.0 3620-10-8 mainlib

91 24.028 3 Acetamiprid 356 641 0.0 160430-64-8 nist_msms

92 24.073 1 (ñ)-p-Methoxyamphetamine 119 779 0.0 23239-32-9 nist_msms

92 24.073 2 D-(-)-Ribose 132 761 0.0 50-69-1 nist_msms

92 24.073 3 Benzoic acid, 3,4-dimethoxy-, 4-[ethyl[2-(4- 113 742 0.0 3625-06-7 nist_msms
methoxyphenyl)-1-methylethyl]amino]butyl ester

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm
 Library Search Report
File:I C:\TURBOMASS\VOCS.PRO\Data\2066-7.rawI
Acquired:I 22-Nov-13 12:23:03 AM I Printed: 28-Nov-13 01:31 PM
Description:I I
GC/MS Method:I GC: Vocs-Prevent.mth MS: Vocs.EXPI Page 10 of 10
Sample ID:I I Vial Number: 0
Pk # RT Hit Compound Name Match R.Match Prob. CAS Library
93 24.158 1 Tyr-Asp-Lys 130 913 0.0 nist_msms

93 24.158 2 Tyr-Val-Lys 133 906 0.0 nist_msms

93 24.158 3 Tyr-Asp-Lys 129 901 0.0 nist_msms

94 24.298 1 Tyr-Glu-Arg 155 762 0.0 nist_msms

94 24.298 2 2'-Hydroxy-4'-methoxyacetophenone 198 696 0.0 552-41-0 nist_msms

94 24.298 3 2'-Hydroxy-5'-methoxyacetophenone 179 694 0.0 705-15-7 nist_msms

95 24.443 1 Urea, (trifluoromethyl)- 171 853 0.0 61919-30-0 mainlib

95 24.443 2 Glycine, N-(trifluoroacetyl)-, methyl ester 230 821 0.0 383-72-2 replib

95 24.443 3 Guillonein 167 760 0.0 86948-40-5 mainlib

96 24.603 1 1,3-Cyclopentanedione, 4,4-dimethyl- 174 724 0.0 4683-51-6 mainlib

96 24.603 2 2-Heptanol, 6-amino-2-methyl- 159 697 0.0 372-66-7 mainlib

96 24.603 3 2,3-Difluoro-2-trifluoromethyl-2H-azirine 146 660 0.0 mainlib

97 24.708 1 Ethyl methoxyacetate 145 898 0.0 3938-96-3 nist_msms

97 24.708 2 Ethyl methoxyacetate 139 888 0.0 3938-96-3 nist_msms

97 24.708 3 Ethyl methoxyacetate 140 867 0.0 3938-96-3 nist_msms

98 24.808 1 2,7-Octadiene-1,6-diol, 2,6-dimethyl-, (Z)- 266 782 0.0 103619-06-3 mainlib

98 24.808 2 cis-1,3,3-trimethylbicyclo[3.1.0]hexane-1- 231 780 0.0 mainlib

carboxaldehyde
98 24.808 3 (E)-2-Butenylcyclopropane 166 735 0.0 76588-98-2 mainlib

99 24.858 1 Monomyristin 98 778 0.0 589-68-4 nist_msms

99 24.858 2 Monomyristin 94 742 0.0 589-68-4 nist_msms

99 24.858 3 3-Nitrophenyl trifluoromethanesulfonate 158 734 0.0 32578-25-9 mainlib

100 26.824 1 2-Aminothiophenol 331 908 0.0 137-07-5 nist_msms

100 26.824 2 2-Aminothiophenol 330 905 0.0 137-07-5 nist_msms

100 26.824 3 2-Aminothiophenol 322 884 0.0 137-07-5 nist_msms

Inst() ACQUISITION PARAMETERS

Oven: Initial temp 35°C for 10 min, ramp 20°C/min to 220°C, hold 9.75 min, Inj=150°C, Volume=0 µL, Split=1:1, Carrier
Gas=He, Solvent Delay=0.10 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 20 to 200Da, Column 30.0m x 320µm