Library Search Results - NonTarget Hits with Details

Batch Path D:\MassHunter\Data\PRL 2023\FEBRUARY\20-02-23

Analysis File Name 27-02-23.uaf
Analyst Name Lab Analysis Time 27/02/2023 07:05:11

File Name TX 010-23 ME.D Path Name D:\MassHunter\Data\PRL 2023\FEBRUARY\20-02-23

Sample Name TX 010-23 ME Type Sample
Acq. Method File Pest scan training Acq. Method Path D:\MassHunter\GCMS\1\methods\Training\
Acq. Date-Time 26/02/2023 04:25:54 Acq. Operator KS
Instrument Name 7000D Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
8.1866 Acetic acid, butoxyhydroxy-, butyl ester 68575-73-5 C10H20O4 2034889.0 69.1
8.2299 Butanethioic acid, 3-oxo-, S-ethyl ester 3075-23-8 C6H10O2S 239877410.8 63.3
8.3302 5-Methyl-1,2,3,4-tetrathiane 116664-30-3 C3H6S4 1662293606.5 89.7
8.4154 5-Methyl-1,2,3,4-tetrathiane 116664-30-3 C3H6S4 24253069.8 62.6
8.4191 1,3-Dithiole-2-thione 930-35-8 C3H2S3 662810537.6 68.8
8.4712 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,E)- 26560-14-5 C15H24 14188283.7 69.9
8.6301 Benzaldehyde, 2,4-dihydroxy-3,6-dimethyl- 34883-14-2 C9H10O3 312359.6 60.8
8.8038 .alpha.-Guaiene 3691-12-1 C15H24 21051256.7 81.8
8.8105 1-Hexene, 2-(p-anisyl)-4-methyl- 1000149-73-1 C14H20O 4335350.2 63.0
8.9847 L-5-Propylthiomethylhydantoin 71100-43-1 C7H12N2O2S 4880892.0 62.6
9.1578 1,3-Cyclopentadiene, 5,5-dimethyl-1- 1000163-65-0 C11H20Si 40758955.7 60.5
(trimethylsilylmethyl)-
9.1766 Benzene, octyl- 2189-60-8 C14H22 47248839.2 73.0
9.3051 Decane, 3,8-dimethyl- 17312-55-9 C12H26 2586515.5 70.9
9.3680 Sulfurous acid, 2-ethylhexyl isohexyl ester 1000309-19-0 C14H30O3S 16150389.1 67.1
9.3683 Hexane, 3,3-dimethyl- 563-16-6 C8H18 10358524.8 73.2
9.3756 2-Methylbutanoic anhydride 1468-39-9 C10H18O3 4693875.8 67.3
9.4447 (1S,2E,6E,10R)-3,7,11,11- 24703-35-3 C15H24 21864285.0 80.5
Tetramethylbicyclo[8.1.0]undeca-2,6-diene
9.7251 2,4-Di-tert-butylphenol 96-76-4 C14H22O 15217986.8 68.4
9.8140 Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7- 3691-11-0 C15H24 7881144.4 84.4
(1-methylethenyl)-, [1S-
(1.alpha.,7.alpha.,8a.beta.)]-
9.9520 Ethanol, 2-iodo- 624-76-0 C2H5IO 9437303.9 65.5
10.5169 4(1H)-Pyrimidinone, 2-methyl- 19875-04-8 C5H6N2O 6727002.2 60.4
10.6502 Benzenamine, 4,4'-oxybis- 101-80-4 C12H12N2O 4116637.8 64.9
10.6502 2-Carene, 4-acetyl- 1000163-28-1 C12H18O 15290512.5 66.0
10.8855 Benzene, nonyl- 1081-77-2 C15H24 10707821.8 73.6
11.0147 S-Methyl 2-methylpropanethioate 42075-42-3 C5H10OS 79088.6 61.6
11.1708 4-Thiazoleacetic acid, 2-(3-pyridinyl)- 1000351-37-1 C10H8N2O2S 10793376.2 63.8
11.1755 Diethyl Phthalate 84-66-2 C12H14O4 189775719.3 83.4
11.7533 1,3-Dioxane, 5-ethyl-2,2-dimethyl- 25796-26-3 C8H16O2 24086236.7 64.9
11.7535 1,3-Dioxane, 2,2,4,6-tetramethyl-, trans- 20268-00-2 C8H16O2 15288957.2 71.1
11.9115 2-Naphthyl methyl ketone 93-08-3 C12H10O 14381453.7 83.9
12.0340 3,7-Dimethyloct-6-enyl isobutyl carbonate 1000372-79-6 C15H28O3 7681011.6 75.4
12.1242 Succinic acid, 2,2,3,3-tetrafluoropropyl 3-hexyl ester 1000390-54-3 C13H20F4O4 209622.1 65.5
12.1261 1-Ethyl-1,3,3-trimethyl-5-(1-methyl-3- 1000432-48-8 C18H26O 1087101.3 76.1
propanal)indan
12.1603 1,3-Dioxane, 2,2,4,6-tetramethyl-, trans- 20268-00-2 C8H16O2 5600239.4 67.5
12.4126 2-Thiophenecarboxylic acid, 4-nitrophenyl ester 1000308-06-7 C11H7NO4S 20787099.5 63.1
12.4494 Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl 24851-98-7 C13H22O3 444817667.9 82.0
ester
12.7081 Lenthionine 292-46-6 C2H4S5 1531735.9 66.1
12.8996 cis-3-Hexenyl salicylate 65405-77-8 C13H16O3 29040315.5 76.1
12.9373 1,3-Dioxolane 646-06-0 C3H6O2 154776911.6 81.1
12.9382 4-Methyl-1,2,3-trithiolane 116664-29-0 C3H6S3 255790978.9 75.1
13.0190 Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl 24851-98-7 C13H22O3 58345139.7 68.6
ester
13.1462 1,2-Ethanediol, monoacetate 542-59-6 C4H8O3 1693435.0 75.7
13.2018 Patchouli alcohol 5986-55-0 C15H26O 13169306.7 61.1
13.5825 Benzo[b]cyclopenta[e]pyrane-3-carboxaldehyde, 297138-55-7 C13H10O2 1793133.7 63.0
1,2-dihydro-
14.1422 1-Chloroethynyl-4-ethynylbenzene 1000283-76-6 C10H5Cl 92755.4 63.1
15.0815 1,6-Heptadien-4-ol, acetate 1000352-75-6 C9H14O2 18235791.2 64.5
15.1839 Phosphinodithioic acid, methylphenyl- 20384-84-3 C7H9PS2 3972970.7 62.4
15.2003 1,3-Dioxane, 2,2,4,6-tetramethyl-, trans- 20268-00-2 C8H16O2 28160961.4 72.1
15.2003 1,3-Dioxane, 5-ethyl-2,2-dimethyl- 25796-26-3 C8H16O2 31120747.0 65.5
15.2708 Benzyl Benzoate 120-51-4 C14H12O2 4370128.7 75.7
15.6232 1,3-Dioxane, 2,2,4,6-tetramethyl-, trans- 20268-00-2 C8H16O2 26322157.8 71.5
15.7225 1,2-Ethanediol, 1,2-di-1-cyclopenten-1-yl- 35811-96-2 C12H18O2 28024692.2 61.5
16.1835 8-Ethyl-4,6,6,8-tetramethyl-3,4,6,7-tetrahydro-1H- 1000432-48-9 C18H26O 8728465.0 66.8
cyclopenta(G)-2-benzopyran
16.1969 9-Oxabicyclo[3.3.1]nonan-3-ol, 7-[(trityloxy)methyl] 1000197-53-9 C28H30O3 943948.6 62.1
16.5491 1,E-11,Z-13-Octadecatriene 80625-36-1 C18H32 23430586.0 76.1
16.5492 3-Tetradecyne 60212-32-0 C14H26 14596664.2 77.7
16.6870 E-11(12-Cyclopropyl)dodecen-1-ol 134760-88-6 C15H28O 9286619.5 80.5
Page 1 of 370 Generated at 07:35 on 27/02/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name CAS# Formula Component Match Factor Estimated
Area Conc.
16.6875 1,11-Dodecadiene 5876-87-9 C12H22 13486054.8 78.0
16.6876 3,4,5-Trimethylpyrazole 5519-42-6 C6H10N2 1943110.6 71.7
16.8305 Norbornane, 2-isobutyl- 18127-14-5 C11H20 7061570.4 61.4
16.8688 E-11(12-Cyclopropyl)dodecen-1-ol 134760-88-6 C15H28O 9448338.2 75.0
17.1332 Pyridine, 4-tert-butyl-2-(tert-butylthio)- 18794-38-2 C13H21NS 1379504.3 68.0
17.1743 Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8- 1222-05-5 C18H26O 238245849.4 78.4
hexahydro-4,6,6,7,8,8-hexamethyl-
17.2043 1-Propene, 3-iodo- 556-56-9 C3H5I 294378.9 72.8
17.4436 DL-Alanine, N-methyl-N-octyloxycarbonyl-, undecyl 1000392-65-3 C24H47NO4 1528016.5 71.5
ester
17.4508 Isophthalic acid, di(2-fluorophenyl) ester 1000344-66-4 C20H12F2O4 1363730.6 72.7
17.4508 Pyridin-3-ol, 2-(4-ethoxy-3,5-dimethylphenyl)- 1000316-66-5 C15H17NO2 9770077.9 62.2
17.9526 1H-Purine-6-carbonitrile 2036-13-7 C6H3N5 11350491.4 65.5
18.0141 Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8- 1222-05-5 C18H26O 6970808.1 69.4
hexahydro-4,6,6,7,8,8-hexamethyl-
18.1024 3-Butylthiophene 34722-01-5 C8H12S 1313234.8 71.7
18.4042 Benzoic acid, 4-(4-pentylcyclohexyl)-, 4'-cyano[1,1'- 82406-82-4 C31H33NO2 1374195.6 67.3
biphenyl]-4-yl ester
18.4763 Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8- 1222-05-5 C18H26O 14176329.6 76.4
hexahydro-4,6,6,7,8,8-hexamethyl-
18.7643 Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8- 1222-05-5 C18H26O 18305463.7 76.1
hexahydro-4,6,6,7,8,8-hexamethyl-
19.0651 Benzo[b]thiophene, 3,5-dimethyl- 1964-45-0 C10H10S 168205.7 61.7
19.3917 Pentadecanoic acid, 14-methyl-, methyl ester 5129-60-2 C17H34O2 5782306.5 62.2
19.3984 Hexadecanoic acid, methyl ester 112-39-0 C17H34O2 8923428.6 68.2
20.3825 3-Vinyl-1,2-dithiacyclohex-4-ene 62488-52-2 C6H8S2 28256322.6 61.7
20.5251 Propanoic acid, 2-(aminooxy)- 2786-22-3 C3H7NO3 31915093.6 91.2
20.5323 n-Decanoic acid 334-48-5 C10H20O2 61523776.5 80.5
21.1870 2-(4-Hexylphenyl)-5-hydroxypyrimidine 106808-96-2 C16H20N2O 619508.7 60.1
21.3725 Pyrazolo[5,1-c]-as-triazine-3-carboxylic acid, 4- 16111-78-7 C6H7N7O 199183.0 65.0
amino-, hydrazide
22.9705 Cyclic octaatomic sulfur 10544-50-0 S8 266091148.6 83.3
22.9767 Ethanone, 1-[5-methyl-3-(5-nitro-2-furanyl)-1H- 35732-73-1 C9H8N4O4 781776.3 67.3
1,2,4-triazol-1-yl]-
23.4333 Thieno[3,2-b]thiophene-2,5-dithiol 1000221-86-0 C6H4S4 25086838.9 64.8
23.8075 9,15-Octadecadienoic acid, methyl ester, (Z,Z)- 17309-05-6 C19H34O2 12295616.5 81.5
23.8145 9,12-Octadecadienoic acid, methyl ester, (E,E)- 2566-97-4 C19H34O2 13757144.0 81.2
23.9740 trans-13-Octadecenoic acid, methyl ester 1000333-61-3 C19H36O2 8274548.8 82.0
23.9897 trans-13-Octadecenoic acid, methyl ester 1000333-61-3 C19H36O2 2456045.6 80.1
24.1434 1,3,5-Triazine, 2,4,6-trimethyl- 823-94-9 C6H9N3 257327.6 62.9
24.5519 Methyl stearate 112-61-8 C19H38O2 3532174.9 63.0
24.6573 5-Dodecyne 19780-12-2 C12H22 3936543.7 75.4
24.8141 trans-13-Octadecenoic acid 693-71-0 C18H34O2 30824570.0 83.7
25.2773 Octadecanoic acid 57-11-4 C18H36O2 9578695.1 74.1
30.3067 Phthalic acid, di(hex-3-yl) ester 1000356-96-7 C20H30O4 1352589.0 62.5
34.7887 Guanosine, N,N-dimethyl-1-(trimethylsilyl)-2',3',5'- 55556-84-8 C24H49N5O5Si4 451139.5 60.2
tris-O-(trimethylsilyl)-
39.1075 Guanosine, N,N-dimethyl-1-(trimethylsilyl)-2',3',5'- 55556-84-8 C24H49N5O5Si4 317433.4 60.7
tris-O-(trimethylsilyl)-

Page 2 of 370 Generated at 07:35 on 27/02/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan TX 010-23 ME.D
x108
Counts

3.8 8.3302

3.7
3.6

3.5

3.4
3.3

3.2

3.1
3

2.9

2.8
2.7

2.6

2.5
2.4

2.3

2.2
2.1

2
1.9

1.8

1.7
1.6

1.5

1.4
12.4494

1.3

1.2

1.1
1

0.9
11.1755

0.8
0.7
17.1743

0.6

0.5
12.9382

0.4
22.9705
20.3825

0.3
9.1766

24.8141
15.2003

16.5491
11.7533

23.9897
10.6502

18.7643
9.8140

0.2
17.9526

19.3984
13.5825

34.7887

39.1075
30.3067
21.1870

0.1

0
9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41
Acquisition Time (min)

Page 3 of 370 Generated at 07:35 on 27/02/2023