PK# RT Hit Compound Name Match R.Match CAS Library

Departamento de Toxicologia, CCQQ y Farmacia, USAC
Library Search Report

File:I C:\TurboMass\SEMIVOCS.PRO\Data\8721021EfluidooreganoR3.rawI
Acquired:I 19-Oct-21 01:34:22 AM I Printed: 18-Nov-21 11:58 AM
Description:I 872.10.21EfluidooreganoR3 MAPI
GC/MS Method:I GC: Acidos grasos uvg.mth MS: acidos grasos uvg.EXPI Page 1 of 11
Sample ID:I 872.10.21EfluidooreganoR3 MAPI Vial Number: 20
Pk # RT Hit Compound Name Match R.Match CAS Library

1 2.038 1 dl-Homocysteine 960 960 454-29-5 nist_msms
2 2.073 1 L-Threonine 925 925 72-19-5 nist_msms
3 2.103 1 Urea, N-methyl-N-nitroso- 896 896 684-93-5 replib
3 2.103 2 L-á-Homoserine 844 993 16504-56-6 nist_msms
3 2.103 3 L-á-Homoserine 840 989 16504-56-6 nist_msms
4 2.133 1 Dimethylphosphine 749 842 676-59-5 replib
4 2.133 2 Acetic acid 688 728 64-19-7 nist_msms
6 4.184 1 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (E)- 786 859 105-90-8 replib
6 4.184 2 1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate 749 825 144-39-8 replib
6 4.184 3 Butanoic acid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4- 738 755 1118-27-0 replib

hexenyl ester
7 4.524 1 3-Carene 880 909 13466-78-9 replib
7 4.524 2 à-Pinene 879 919 80-56-8 replib
7 4.524 3 ç-Terpinene 878 914 99-85-4 replib
8 4.734 1 4-Terpinenyl acetate 944 964 4821-04-9 replib
8 4.734 2 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- 942 952 99-86-5 replib
8 4.734 3 Cyclohexene, 1-methyl-4-(1-methylethylidene)- 936 961 586-62-9 replib
9 4.915 1 o-Cymene 985 987 527-84-4 replib
9 4.915 2 Benzene, 1-methyl-3-(1-methylethyl)- 983 983 535-77-3 replib
9 4.915 3 o-Cymene 980 986 527-84-4 replib
10 5.060 1 Eucalyptol 984 984 470-82-6 replib
Inst() ACQUISITION PARAMETERS

Oven: Initial temp 50°C for 0 min, ramp 5°C/min to 250°C, hold 5 min, InjAauto=250°C, Volume=0 µL, Split=20:1, Carrier
Gas=He, Solvent Delay=2.00 min, Transfer Temp=230°C, Source Temp=230°C, Scan: 30 to 400Da, Column 30.0m x 250µm
12 6.085 1 p-Menth-8-en-1-ol, stereoisomer 942 960 7299-40-3 replib
12 6.085 2 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, cis- 901 908 29803-82-5 replib
12 6.085 3 Terpinen-4-ol 892 893 562-74-3 replib
13 6.855 1 1,6-Octadien-3-ol, 3,7-dimethyl- 977 977 78-70-6 replib
14 7.411 3 Isopulegol 852 878 89-79-2 replib
16 8.126 1 9-Tetradecenal, (Z)- 740 761 53939-27-8 replib
16 8.126 2 9-Tetradecenal, (Z)- 739 762 53939-27-8 replib
16 8.126 3 Cyclododecanone 736 769 830-13-7 replib
17 8.346 1 2,7-Octadiene-1,6-diol, 2,6-dimethyl- 834 864 64142-78-5 replib
17 8.346 2 1,2-Epoxy-5,9-cyclododecadiene 785 832 943-93-1 replib
17 8.346 3 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)- 777 801 536-59-4 replib
18 8.641 1 endo-Borneol 985 990 507-70-0 replib
18 8.641 2 endo-Borneol 984 987 507-70-0 replib
18 8.641 3 Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S- 973 979 464-45-9 replib

endo)-
20 9.196 1 Benzenemethanol, à,à,4-trimethyl- 950 963 1197-01-9 replib
20 9.196 2 Benzenemethanol, à,à,4-trimethyl- 876 887 1197-01-9 replib
20 9.196 3 Thymol 854 864 89-83-8 replib

21 9.286 1 à-Terpineol 950 950 98-55-5 replib
21 9.286 2 à-Terpineol 947 953 98-55-5 replib
21 9.286 3 L-à-Terpineol 938 943 10482-56-1 replib
22 9.481 1 Butanoic acid, 3-hexenyl ester, (Z)- 831 945 16491-36-4 replib
22 9.481 2 Butanoic acid, 3-hexenyl ester, (E)- 829 933 53398-84-8 replib
23 9.661 3 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, 702 744 16721-39-4 replib

trans-
24 10.052 1 Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)- 962 973 1076-56-8 replib
25 10.307 1 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- 884 892 99-86-5 replib
25 10.307 2 3-Cyclohexene-1-methanol, à,à,4-trimethyl-, acetate 869 882 80-26-2 replib
25 10.307 3 Cyclohexene, 1-methyl-4-(1-methylethylidene)- 831 922 586-62-9 replib
26 11.382 1 Acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl 578 640 92618-89-8 replib

ester
26 11.382 2 à-Bisabolol 574 611 515-69-5 replib
26 11.382 3 Acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl 564 630 92618-89-8 replib

ester
27 11.612 1 3-Hexyne-2,5-diol, 2,5-dimethyl- 757 822 142-30-3 replib
27 11.612 2 3-Hexyne-2,5-diol, 2,5-dimethyl- 743 808 142-30-3 replib
27 11.612 3 Cyclohexanol, 3,3,5-trimethyl- 633 685 116-02-9 replib
28 11.712 2 Butanoic acid, 3-hexenyl ester, (E)- 734 875 53398-84-8 replib
29 11.797 1 Vinyl benzoate 899 973 769-78-8 replib
29 11.797 2 Benzeneacetic acid, à-oxo-, methyl ester 897 972 15206-55-0 replib
29 11.797 3 Benzoylformic acid 896 947 611-73-4 replib
30 12.122 1 Thymol 846 883 89-83-8 replib
30 12.122 2 Thymol 838 885 89-83-8 replib
30 12.122 3 Phenol, 2-methyl-5-(1-methylethyl)- 832 866 499-75-2 replib

31 12.378 1 Thymol 933 938 89-83-8 replib
31 12.378 2 Phenol, 2-methyl-5-(1-methylethyl)- 932 934 499-75-2 replib
31 12.378 3 Thymol 920 928 89-83-8 replib
32 13.523 1 Ylangene 750 821 14912-44-8 replib
32 13.523 2 Copaene 749 788 3856-25-5 replib
32 13.523 3 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro- 746 783 469-61-4 replib

3,6,8,8-tetramethyl-, [3R-(3à,3aá,7á,8aà)]-
33 13.688 1 Copaene 942 954 3856-25-5 replib
33 13.688 2 à-Cubebene 931 943 17699-14-8 replib
33 13.688 3 Copaene 929 950 3856-25-5 replib
34 14.608 1 Methyleugenol 874 904 93-15-2 replib
34 14.608 2 Benzene, 1,2-dimethoxy-4-(1-propenyl)- 854 871 93-16-3 replib
34 14.608 3 Methyleugenol 849 939 93-15-2 replib
35 14.778 1 Caryophyllene 986 986 87-44-5 replib
35 14.778 3 Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8- 981 981 13877-93-5 replib

methylene-
36 15.044 1 1H-Cyclopenta[1,3]cyclopropa[1,2]benzene, 849 916 13744-15-5 replib
octahydro-7-methyl-3-methylene-4-(1-methylethyl)-
, [3aS-(3aà,3bá,4á,7à,7aS*)]-
36 15.044 2 Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7- 848 886 39029-41-9 replib
methyl-4-methylene-1-(1-methylethyl)-, (1à,4aá,
8aà)-
36 15.044 3 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b- 839 867 17334-55-3 replib
octahydro-1,1,7,7a-tetramethyl-, [1aR-(1aà,7à,7aà,
7bà)]-
37 15.199 1 Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl- 954 976 17699-05-7 replib
3-pentenyl)-
37 15.199 2 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro- 899 909 469-61-4 replib
3,6,8,8-tetramethyl-, [3R-(3à,3aá,7á,8aà)]-
37 15.199 3 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,E)- 898 959 26560-14-5 replib
38 15.254 1 1-Naphthalenol, decahydro-1,4a-dimethyl-7-(1- 640 658 473-04-1 replib

methylethylidene)-, [1R-(1à,4aá,8aà)]-
38 15.254 2 Naphthalene, decahydro-4a-methyl-1-methylene-7- 610 645 515-17-3 replib
(1-methylethylidene)-, (4aR-trans)-
38 15.254 3 Azulene, 1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl- 609 636 22567-17-5 replib
7-(1-methylethenyl)-, [1R-(1à,3aá,4à,7á)]-
39 15.684 1 Humulene 977 986 6753-98-6 replib
39 15.684 2 Humulene 969 976 6753-98-6 replib

39 15.684 3 Humulene 878 896 6753-98-6 replib
40 15.769 1 Aromandendrene 615 647 489-39-4 replib
40 15.769 3 Alloaromadendrene 609 651 25246-27-9 replib
41 16.224 1 ç-Muurolene 963 970 30021-74-0 replib
41 16.224 3 Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7- 953 970 39029-41-9 replib

methyl-4-methylene-1-(1-methylethyl)-, (1à,4aá,
8aà)-
42 16.324 1 à-Cubebene 657 707 17699-14-8 replib
42 16.324 2 à-Muurolene 648 716 31983-22-9 replib

(1-methylethenyl)-, [4aR-(4aà,7à,8aá)]-
43 16.519 2 à-Guaiene 907 968 3691-12-1 replib

(1-methylethenyl)-, [4aR-(4aà,7à,8aá)]-
44 16.704 1 à-Guaiene 921 933 3691-12-1 replib
44 16.704 2 Azulene, 1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl- 917 928 22567-17-5 replib

7-(1-methylethenyl)-, [1R-(1à,3aá,4à,7á)]-
44 16.704 3 Naphthalene, 2,3,4,4a,5,6-hexahydro-1,4a- 911 922 473-14-3 replib
dimethyl-7-(1-methylethyl)-
45 16.824 1 Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7- 775 839 483-75-0 replib
dimethyl-1-(1-methylethyl)-
45 16.824 2 Copaene 769 816 3856-25-5 replib
45 16.824 3 à-Muurolene 767 858 31983-22-9 replib
46 17.089 1 á-Bisabolene 964 980 495-61-4 replib
46 17.089 2 á-Bisabolene 921 946 495-61-4 replib
46 17.089 3 Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8- 906 911 118-65-0 replib

methylene-,[1R-(1R*,4Z,9S*)]-
47 17.159 1 Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl- 714 749 483-76-1 replib
1-(1-methylethyl)-, (1S-cis)-
dimethyl-1-(1-methylethyl)-, [1S-(1à,4aá,8aà)]-
dimethyl-1-(1-methylethyl)-, [1S-(1à,4aá,8aà)]-

49 17.875 1 Humulene 714 896 6753-98-6 replib
49 17.875 2 Humulene 711 874 6753-98-6 replib
49 17.875 3 1H-Benzocycloheptene, 2,4a,5,6,7,8,9,9a- 668 790 3853-83-6 replib

octahydro-3,5,5-trimethyl-9-methylene-, (4aS-cis)-
50 18.510 1 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl- 933 941 7212-44-4 replib
50 18.510 2 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (E)- 912 948 40716-66-3 replib
50 18.510 3 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, [S-(Z)]- 900 939 142-50-7 replib
51 18.780 1 Caryophyllene oxide 971 973 1139-30-6 replib
52 18.955 1 Ledol 920 931 577-27-5 replib
52 18.955 2 1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7- 910 916 552-02-3 replib

tetramethyl-, [1aR-(1aà,4á,4aá,7à,7aá,7bà)]-
52 18.955 3 Ledol 902 913 577-27-5 replib
53 19.265 1 Guaiol 969 977 489-86-1 replib
53 19.265 2 Guaiol 969 975 489-86-1 replib
53 19.265 3 Guaiol 961 968 489-86-1 replib
54 19.445 2 11-Hexadecyn-1-ol 813 818 65686-49-9 replib
54 19.445 3 9,12-Octadecadienoic acid (Z,Z)- 804 805 60-33-3 replib
55 19.715 1 1,3a-Ethano(1H)inden-4-ol, octahydro-2,2,4,7a- 609 665 62511-51-7 replib

tetramethyl-
55 19.715 2 Ledol 589 628 577-27-5 replib

56 19.921 1 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9- 749 786 7220-78-2 replib
trimethyl-12-(1-methylethyl)-
56 19.921 2 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8- 739 754 6892-80-4 replib
octahydro-1,1,4a,7-tetramethyl-, cis-
56 19.921 3 9,19-Cyclolanostan-3-ol, acetate, (3á)- 731 740 4575-74-0 replib
57 20.086 1 2-Naphthalenemethanol, 1,2,3,4,4a,5,6,7- 899 945 1209-71-8 replib

octahydro-à,à,4a,8-tetramethyl-, (2R-cis)-
57 20.086 3 Guaiol 878 909 489-86-1 replib

58 20.181 1 1H-3a,7-Methanoazulen-5-ol, octahydro-3,8,8- 699 727 28231-03-0 replib
trimethyl-6-methylene-
58 20.181 2 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1- 638 649 6901-97-9 replib
yl)-
58 20.181 3 à-Ionone 636 651 127-41-3 replib
59 20.351 1 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6- 613 702 19435-97-3 replib

dimethyl-4-(1-methylethyl)-, [1R-(1à,4á,4aá,8aá)]-
59 20.351 2 Bicyclo[4.4.0]dec-1-ene, 2-isopropyl-5-methyl-9- 528 564 150320-52-8 replib
methylene-
59 20.351 3 Longifolene 527 568 475-20-7 replib
60 20.586 1 2-Naphthalenemethanol, decahydro-à,à,4a- 966 979 473-15-4 replib

trimethyl-8-methylene-, [2R-(2à,4aà,8aá)]-
60 20.586 3 2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a- 934 950 473-16-5 replib
octahydro-à,à,4a,8-tetramethyl-, [2R-(2à,4aà,8aá)]-
61 21.036 3 Arachidonic acid 717 737 506-32-1 replib
62 21.241 2 Cholesta-2,4-diene 522 529 4117-50-4 replib
62 21.241 3 Allopregnane-3á,7à,11à-triol-20-one 503 537 600-41-9 replib
63 21.411 1 Pregnan-20-one, 5,6-epoxy-3-hydroxy-, (3á,5á,6á)- 577 582 6585-70-2 replib
63 21.411 2 3á-Acetoxy-5à-pregnan-20-one 575 644 906-83-2 replib
63 21.411 3 Oxymetholone 571 588 434-07-1 replib
64 22.146 2 1H-Cycloprop[e]azulene, 1a,2,3,5,6,7,7a,7b- 804 817 21747-46-6 replib

octahydro-1,1,4,7-tetramethyl-, [1aR-(1aà,7à,7aá,
7bà)]-
65 22.437 1 4a,7a-Epoxy-5H- 453 460 51906-05-9 replib
cyclopenta[a]cyclopropa[f]cycloundecen-4(1H)-
one, 2,7,10,11-tetrakis(acetyloxy)decahydro-8,9-
dihydroxy-1,1,3,6,9-pentamethyl-
65 22.437 2 Androsterone acetate 426 452 1482-78-6 replib
65 22.437 3 2-Pentadecanone, 6,10,14-trimethyl- 416 478 502-69-2 replib


66 23.392 3 Cyclohexanemethanol, 4-ethenyl-à,à,4-trimethyl-3- 677 720 639-99-6 replib
(1-methylethenyl)-, [1R-(1à,3à,4á)]-
67 23.492 1 16-Hydroxyhexadecanoic acid 379 419 506-13-8 replib
67 23.492 2 Lutein 370 435 127-40-2 replib
67 23.492 3 11-Bromoundecanoic acid 323 400 2834-05-1 replib

69 24.537 1 9-Octadecen-1-ol, (Z)- 764 809 143-28-2 replib
69 24.537 2 9-Octadecen-1-ol, (Z)- 760 784 143-28-2 replib
69 24.537 3 Cyclododecanol 757 870 1724-39-6 replib
70 24.692 1 Androst-4-en-3-one, 17-[(trimethylsilyl)oxy]-, (17à)- 521 533 16134-45-5 replib
70 24.692 2 5,8,11,14-Eicosatetraenoic acid, methyl ester, (all-Z)- 507 563 2566-89-4 replib
70 24.692 3 á Carotene 503 503 7235-40-7 replib
71 25.533 1 Cedrol 660 695 77-53-2 replib

71 25.533 3 9-Octadecen-12-ynoic acid, methyl ester 640 665 56847-05-3 replib

73 27.584 1 n-Hexadecanoic acid 975 985 57-10-3 replib
73 27.584 2 n-Hexadecanoic acid 961 964 57-10-3 replib
73 27.584 3 Pentadecanoic acid 912 944 1002-84-2 replib
74 27.964 1 Betamethasone valerate 459 462 2152-44-5 replib
74 27.964 2 Silane, [[3,7-dimethyl-9-(2,6,6-trimethyl-1- 371 390 16729-17-2 replib

cyclohexen-1-yl)-2,4,6,8-
nonatetraenyl]oxy]trimethyl-, all-(E)-
74 27.964 3 Triamcinolone Acetonide 348 367 76-25-5 replib
75 28.389 1 Betulin 586 588 473-98-3 replib
75 28.389 3 Retinoic acid, methyl ester 581 595 339-16-2 replib

76 29.935 1 Phytol 979 989 150-86-7 replib
76 29.935 2 Phytol 950 953 150-86-7 replib
76 29.935 3 Phytol 921 924 150-86-7 replib
77 30.805 1 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- 948 958 463-40-1 replib
77 30.805 2 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- 927 954 463-40-1 replib
77 30.805 3 9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)- 910 918 1191-41-9 replib
78 31.270 1 Octadecanoic acid 525 602 57-11-4 replib
78 31.270 2 Octadecanoic acid 519 571 57-11-4 replib
78 31.270 3 Eicosanoic acid 496 529 506-30-9 replib
79 31.760 2 Lycopene 518 518 502-65-8 replib
79 31.760 3 Fluoxymesterone 507 537 76-43-7 replib
80 34.937 1 Phenylethylene, 2-nitro-2',3',4',5'-tetramethoxy- 483 534 82261-07-2 replib
80 34.937 2 4H-1-Benzopyran-4-one, 8-á-D-glucopyranosyl-5, 479 480 3681-93-4 replib

7-dihydroxy-2-(4-hydroxyphenyl)-
81 35.077 1 Pregn-4-ene-3,20-dione, 11-hydroxy-, (11à)- 400 427 80-75-1 replib
81 35.077 2 Norgestrel 341 429 6533-00-2 replib
81 35.077 3 Pregn-4-ene-3,20-dione, 17-hydroxy-6,16- 334 363 2738-39-8 replib

dimethyl-, (6à,16à)-
82 35.362 1 Ethisterone 326 386 434-03-7 replib
82 35.362 2 Boldenone 260 402 846-48-0 replib
82 35.362 3 Benzoic acid, 2,5-dichloro-3,6-dimethoxy-, methyl 257 400 62059-39-6 replib

ester
83 35.547 1 Stigmasterol trimethylsilyl ether 428 454 14030-29-6 replib
83 35.547 2 3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-2- 406 495 70172-00-8 replib

cyclohexen-1-yl)-
83 35.547 3 Betamethasone dipropionate 381 487 5593-20-4 replib
84 35.597 1 1H-Cycloprop[e]azulene, 1a,2,3,5,6,7,7a,7b- 299 405 21747-46-6 replib

octahydro-1,1,4,7-tetramethyl-, [1aR-(1aà,7à,7aá,
7bà)]-
84 35.597 2 Cholesterol trimethylsilyl ether 297 437 1856-05-9 replib
84 35.597 3 4,7,10,13,16,19-Docosahexaenoic acid, methyl 296 421 2566-90-7 replib

ester, (all-Z)-

85 35.652 3 Oxymetholone 402 428 434-07-1 replib
86 35.722 1 Zeaxanthin 328 328 144-68-3 replib
86 35.722 2 Pregn-4-ene-3,20-dione, 16,17-epoxy-, (16à)- 323 348 1097-51-4 replib
86 35.722 3 Lycopene 287 287 502-65-8 replib
87 35.852 1 Pregn-4-ene-3,20-dione, 11-hydroxy-, (11à)- 428 450 80-75-1 replib
87 35.852 2 Norgestrel 416 473 6533-00-2 replib
87 35.852 3 Ethisterone 405 434 434-03-7 replib
88 35.937 2 Retinoic acid, methyl ester 415 457 339-16-2 replib
88 35.937 3 Retinol 408 476 68-26-8 replib
89 36.357 1 Bufa-20,22-dienolide, 3,14-dihydroxy-, (3á,5á)- 393 415 465-21-4 replib
89 36.357 3 Pyrrolidine, 1-[4-(4-chlorophenyl)-3-phenyl-2- 388 458 91-82-7 replib

butenyl]-
90 36.542 1 á-Sitosterol trimethylsilyl ether 423 444 2625-46-9 replib
90 36.542 2 Cholest-5-en-3-ol, 6-nitro-, acetate (ester), (3á)- 397 453 1912-54-5 replib
91 36.632 1 Dehydrocholic acid 431 440 81-23-2 replib
91 36.632 2 Linoleic acid ethyl ester 427 461 544-35-4 replib
91 36.632 3 Stigmasterol 423 428 83-48-7 replib
92 36.812 1 Dehydrocholic acid 492 500 81-23-2 replib
92 36.812 3 Betulin 484 487 473-98-3 replib
93 36.962 1 Docosanedioic acid, dimethyl ester 340 367 22399-98-0 replib
93 36.962 2 Cinchonine 325 425 118-10-5 replib
93 36.962 3 11-Eicosenoic acid, methyl ester 318 401 3946-08-5 replib
94 37.853 1 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7- 742 909 480-39-7 replib

dihydroxy-2-phenyl-, (S)-
94 37.853 2 2-Methylaminomethyl-5-nitrobenzophenone 501 610 4958-56-9 replib
94 37.853 3 Titanium, tris(1,3,5,7-cyclooctatetraene)di- 497 531 12149-66-5 replib
95 41.194 1 .psi.,.psi.-Carotene, 7,7',8,8',11,11',12,12',15,15'- 731 758 502-62-5 replib

decahydro-
95 41.194 2 Squalene 725 863 111-02-4 replib

95 41.194 3 Squalene 722 848 111-02-4 replib
97 43.200 1 Retinol 374 433 68-26-8 replib
97 43.200 2 1-Naphthalenepropanol, à-ethenyldecahydro-4- 359 466 1438-66-0 replib

hydroxy-à,5,5,8a-tetramethyl-2-methylene-, [1S-
[1à(R*),4á,4aá,8aà]]-
97 43.200 3 Cholestan-3-ol, 5-chloro-6-nitro-, acetate (ester), 350 354 1431-22-7 replib
(3á,5à,6á)-
98 43.555 2 Nordihydroguaiaretic acid 334 367 500-38-9 replib
98 43.555 3 D:A-Friedooleanan-3-ol, (3à)- 317 334 5085-72-3 replib
99 43.685 3 Chenodiol 384 389 474-25-9 replib
100 43.940 1 4H-1-Benzopyran-4-one, 8-á-D-glucopyranosyl-5, 393 394 3681-93-4 replib

7-dihydroxy-2-(4-hydroxyphenyl)-


PK# RT Hit Compound Name Match R.Match CAS Library

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PK# RT Hit Compound Name Match R.Match CAS Library

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Departamento de Toxicologia, CCQQ y Farmacia, USAC

Library Search Report

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

1 2.038 2 dl-Homocysteine 955 955 454-29-5 nist_msms

1 2.038 3 dl-Homocysteine 949 949 454-29-5 nist_msms

2 2.073 1 L-Threonine 925 925 72-19-5 nist_msms

2 2.073 2 L-Threonine 906 906 72-19-5 nist_msms

2 2.073 3 L-Threonine 901 901 72-19-5 nist_msms

3 2.103 1 Urea, N-methyl-N-nitroso- 896 896 684-93-5 replib

3 2.103 2 L-á-Homoserine 844 993 16504-56-6 nist_msms

3 2.103 3 L-á-Homoserine 840 989 16504-56-6 nist_msms

4 2.133 1 Dimethylphosphine 749 842 676-59-5 replib

4 2.133 2 Acetic acid 688 728 64-19-7 nist_msms

4 2.133 3 Acetic acid 679 718 64-19-7 nist_msms

5 2.153 1 Acetic acid 698 739 64-19-7 nist_msms

5 2.153 2 Acetic acid 659 698 64-19-7 nist_msms

5 2.153 3 Acetic acid 651 689 64-19-7 nist_msms

6 4.184 1 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (E)- 786 859 105-90-8 replib

6 4.184 2 1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate 749 825 144-39-8 replib

6 4.184 3 Butanoic acid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4- 738 755 1118-27-0 replib

7 4.524 2 à-Pinene 879 919 80-56-8 replib

7 4.524 3 ç-Terpinene 878 914 99-85-4 replib

8 4.734 1 4-Terpinenyl acetate 944 964 4821-04-9 replib

8 4.734 2 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- 942 952 99-86-5 replib

8 4.734 3 Cyclohexene, 1-methyl-4-(1-methylethylidene)- 936 961 586-62-9 replib

9 4.915 1 o-Cymene 985 987 527-84-4 replib

9 4.915 2 Benzene, 1-methyl-3-(1-methylethyl)- 983 983 535-77-3 replib

9 4.915 3 o-Cymene 980 986 527-84-4 replib

10 5.060 1 Eucalyptol 984 984 470-82-6 replib

10 5.060 2 Eucalyptol 975 977 470-82-6 replib

10 5.060 3 Eucalyptol 950 952 470-82-6 replib

Inst() ACQUISITION PARAMETERS

11 5.650 2 ç-Terpinene 977 977 99-85-4 replib

11 5.650 3 ç-Terpinene 961 982 99-85-4 replib

12 6.085 1 p-Menth-8-en-1-ol, stereoisomer 942 960 7299-40-3 replib

12 6.085 2 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, cis- 901 908 29803-82-5 replib

12 6.085 3 Terpinen-4-ol 892 893 562-74-3 replib

13 6.855 1 1,6-Octadien-3-ol, 3,7-dimethyl- 977 977 78-70-6 replib

13 6.855 2 1,6-Octadien-3-ol, 3,7-dimethyl- 976 980 78-70-6 replib

13 6.855 3 1,6-Octadien-3-ol, 3,7-dimethyl- 966 969 78-70-6 replib

14 7.411 1 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, cis- 928 940 29803-82-5 replib

14 7.411 2 p-Menth-8-en-1-ol, stereoisomer 884 905 7299-40-3 replib

14 7.411 3 Isopulegol 852 878 89-79-2 replib

15 7.901 1 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, cis- 937 949 29803-82-5 replib

15 7.901 2 p-Menth-8-en-1-ol, stereoisomer 893 912 7299-40-3 replib

15 7.901 3 Eucalyptol 852 868 470-82-6 replib

16 8.126 1 9-Tetradecenal, (Z)- 740 761 53939-27-8 replib

16 8.126 2 9-Tetradecenal, (Z)- 739 762 53939-27-8 replib

16 8.126 3 Cyclododecanone 736 769 830-13-7 replib

17 8.346 1 2,7-Octadiene-1,6-diol, 2,6-dimethyl- 834 864 64142-78-5 replib

17 8.346 2 1,2-Epoxy-5,9-cyclododecadiene 785 832 943-93-1 replib

17 8.346 3 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)- 777 801 536-59-4 replib

18 8.641 1 endo-Borneol 985 990 507-70-0 replib

18 8.641 2 endo-Borneol 984 987 507-70-0 replib

18 8.641 3 Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S- 973 979 464-45-9 replib

19 8.816 2 Terpinen-4-ol 958 964 562-74-3 replib

19 8.816 3 Terpinen-4-ol 946 966 562-74-3 replib

20 9.196 1 Benzenemethanol, à,à,4-trimethyl- 950 963 1197-01-9 replib

20 9.196 2 Benzenemethanol, à,à,4-trimethyl- 876 887 1197-01-9 replib

20 9.196 3 Thymol 854 864 89-83-8 replib

Inst() ACQUISITION PARAMETERS

21 9.286 2 à-Terpineol 947 953 98-55-5 replib