ACCESSION: MSBNK-LCSB-LU137206
RECORD_TITLE: {4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1372
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10469
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10466
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: {4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
CH$NAME: GW0742
CH$NAME: 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H17F4NO3S2
CH$EXACT_MASS: 471.0586
CH$SMILES: CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C(F)=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
CH$LINK: CAS
317318-84-6
CH$LINK: CHEBI
79991
CH$LINK: KEGG
C15625
CH$LINK: PUBCHEM
CID:9934458
CH$LINK: INCHIKEY
HWVNEWGKWRGSRK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8110086
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.126 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 472.0659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5643884.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00dr-9260000000-3863458c98906db0d0f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.23
53.0386 C4H5+ 1 53.0386 -0.17
57.9872 C2H2S+ 1 57.9872 -0.12
58.995 C2H3S+ 1 58.995 -0.33
59.9664 COS+ 1 59.9664 -0.38
65.0596 C2H9O2+ 1 65.0597 -0.97
67.0542 C5H7+ 1 67.0542 -0.27
68.0494 C4H6N+ 1 68.0495 -0.46
68.9793 C3HS+ 1 68.9793 -0.87
69.9871 C3H2S+ 2 69.9872 -0.8
70.9949 C3H3S+ 2 70.995 -0.68
84.0028 C4H4S+ 3 84.0028 -0.61
85.0106 C4H5S+ 3 85.0106 -0.29
86.0185 C4H6S+ 3 86.0185 0.09
91.0541 C7H7+ 2 91.0542 -1.09
111.0263 C6H7S+ 4 111.0263 -0.34
112.0215 C5H6NS+ 3 112.0215 -0.14
121.0448 C8H6F+ 2 121.0448 0.19
122.04 C7H5FN+ 4 122.0401 -0.57
139.0212 C7H7OS+ 5 139.0212 0.24
146.0525 C10H7F+ 2 146.0526 -0.7
151.0355 C9H5F2+ 3 151.0354 0.57
162.0713 C10H9FN+ 7 162.0714 -0.41
163.0165 C7H3F4+ 2 163.0165 -0.29
169.0261 C9H4F3+ 4 169.026 0.86
176.0242 C8H4F4+ 4 176.0244 -0.68
177.0323 C8H5F4+ 4 177.0322 0.89
189.0172 C5H5F4O3+ 7 189.0169 1.42
189.0317 C9H5F4+ 3 189.0322 -2.36
190.0274 C8H4F4N+ 10 190.0274 -0.06
190.0396 C9H6F4+ 4 190.04 -1.93
195.0418 C11H6F3+ 4 195.0416 0.93
201.0321 C10H5F4+ 4 201.0322 -0.29
202.0463 C12H6F2N+ 11 202.0463 0.05
204.0273 C8H12O2S2+ 12 204.0273 -0.26
205.0356 C11H8FNS+ 11 205.0356 0.1
206.0434 C11H9FNS+ 11 206.0434 -0.1
206.9885 C8H3F4S+ 5 206.9886 -0.36
208.0379 C8H6F4NO+ 12 208.038 -0.26
214.0398 C11H6F4+ 5 214.04 -1.15
215.0134 C10H6F3S+ 8 215.0137 -1.51
216.0431 C10H6F4N+ 11 216.0431 -0.09
217.051 C10H7F4N+ 12 217.0509 0.57
222.0535 C9H8F4NO+ 12 222.0537 -0.57
230.0587 C11H8F4N+ 11 230.0587 -0.38
233.0042 C10H5F4S+ 9 233.0043 -0.06
242.0586 C12H8F4N+ 12 242.0587 -0.58
247.0193 C16H4FO2+ 8 247.019 1.24
254.0245 C12H7F3NS+ 15 254.0246 -0.51
256.0403 C14H7FNO3+ 14 256.0404 -0.42
257.004 C12H5F4S+ 10 257.0043 -1.02
274.0307 C12H8F4NS+ 15 274.0308 -0.47
275.0387 C12H9F4NS+ 15 275.0386 0.15
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0022 8219.7 4
53.0386 38149.7 22
57.9872 19441.4 11
58.995 141125.6 84
59.9664 25578.4 15
65.0596 6068.3 3
67.0542 4617.6 2
68.0494 7364.6 4
68.9793 18556.6 11
69.9871 40982 24
70.9949 1663156 999
84.0028 18649.8 11
85.0106 1436191 862
86.0185 57160.6 34
91.0541 4060 2
111.0263 5999.4 3
112.0215 12782.3 7
121.0448 43526.6 26
122.04 35584 21
139.0212 10436.6 6
146.0525 31547.5 18
151.0355 29400.9 17
162.0713 8947.3 5
163.0165 111250.6 66
169.0261 15926.2 9
176.0242 44600.6 26
177.0323 11906.7 7
189.0172 5685.8 3
189.0317 16154.8 9
190.0274 450547.4 270
190.0396 62306.6 37
195.0418 19647.3 11
201.0321 88837.6 53
202.0463 9789.9 5
204.0273 4250.8 2
205.0356 12782.7 7
206.0434 358184.9 215
206.9885 441590.2 265
208.0379 176209.5 105
214.0398 6761.4 4
215.0134 11003.1 6
216.0431 117179.2 70
217.051 3418.4 2
222.0535 146368.5 87
230.0587 7608.4 4
233.0042 95371.8 57
242.0586 49202.3 29
247.0193 5240.2 3
254.0245 10989.2 6
256.0403 8421.2 5
257.004 6142.6 3
274.0307 768159.9 461
275.0387 17043.6 10
//
