ACCESSION: MSBNK-LCSB-LU137205
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: 75; 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 10481
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10479
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 5160676.875
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: splash10-00di-6190000000-f29f367ca7faace84ba5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.3
53.0386 C4H5+ 1 53.0386 0.33
57.9872 C2H2S+ 1 57.9872 0.21
58.995 C2H3S+ 1 58.995 0.32
59.9665 COS+ 1 59.9664 0.32
65.0597 C2H9O2+ 1 65.0597 0.32
67.0543 C5H7+ 1 67.0542 0.64
68.0494 C4H6N+ 1 68.0495 -0.8
68.9793 C3HS+ 1 68.9793 -0.54
69.9872 C3H2S+ 1 69.9872 -0.26
70.995 C3H3S+ 1 70.995 -0.25
84.0029 C4H4S+ 3 84.0028 0.57
85.0107 C4H5S+ 3 85.0106 0.16
86.0185 C4H6S+ 3 86.0185 -0.09
91.0543 C7H7+ 2 91.0542 0.42
98.0061 C4H4NS+ 3 98.0059 2
111.026 C6H7S+ 4 111.0263 -2.27
112.0215 C5H6NS+ 3 112.0215 -0.28
121.0449 C8H6F+ 2 121.0448 0.82
122.0401 C7H5FN+ 4 122.0401 0.18
139.0212 C7H7OS+ 5 139.0212 -0.42
146.0526 C10H7F+ 2 146.0526 -0.07
151.0354 C9H5F2+ 3 151.0354 0.07
162.0714 C10H9FN+ 7 162.0714 0.06
163.0166 C7H3F4+ 3 163.0165 0.37
165.0169 C3H5F4O3+ 6 165.0169 -0.08
169.0258 C9H4F3+ 3 169.026 -0.94
172.0556 C11H7FN+ 8 172.0557 -0.5
173.0636 C11H8FN+ 8 173.0635 0.31
176.0242 C8H4F4+ 4 176.0244 -0.86
177.0321 C8H5F4+ 4 177.0322 -0.4
189.0171 C5H5F4O3+ 7 189.0169 1.1
189.0319 C9H5F4+ 4 189.0322 -1.31
190.0275 C8H4F4N+ 10 190.0274 0.1
190.0398 C9H6F4+ 4 190.04 -1.12
195.0417 C11H6F3+ 4 195.0416 0.23
201.0323 C10H5F4+ 4 201.0322 0.39
202.0462 C12H6F2N+ 11 202.0463 -0.25
204.0274 C8H12O2S2+ 12 204.0273 0.49
205.0356 C11H8FNS+ 11 205.0356 0.1
206.0435 C5H8F4NO3+ 11 206.0435 -0.01
206.9886 C8H3F4S+ 5 206.9886 0.01
208.0381 C8H6F4NO+ 12 208.038 0.25
214.0403 C11H6F4+ 5 214.04 1.2
215.0133 C10H6F3S+ 7 215.0137 -1.58
216.0431 C10H6F4N+ 11 216.0431 0.13
217.0512 C10H7F4N+ 12 217.0509 1.21
222.0535 C9H8F4NO+ 12 222.0537 -0.5
230.059 C11H8F4N+ 13 230.0587 1.07
233.0042 C10H5F4S+ 9 233.0043 -0.06
242.0588 C12H8F4N+ 13 242.0587 0.36
247.0194 C16H4FO2+ 8 247.019 1.55
255.0323 C12H8F3NS+ 15 255.0324 -0.37
256.0405 C14H7FNO3+ 14 256.0404 0.18
257.0043 C12H5F4S+ 10 257.0043 0.16
260.015 C11H6F4NS+ 15 260.0152 -0.76
274.0308 C12H8F4NS+ 15 274.0308 -0.03
275.0385 C12H9F4NS+ 15 275.0386 -0.4
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0022 5953.7 3
53.0386 28131.1 15
57.9872 11221.9 6
58.995 57556.6 32
59.9665 10154.7 5
65.0597 2952.8 1
67.0543 3587.9 2
68.0494 5473.3 3
68.9793 8117.7 4
69.9872 33395.5 18
70.995 1504940.6 843
84.0029 8478.1 4
85.0107 1217858.1 682
86.0185 178446.7 99
91.0543 4155.9 2
98.0061 3915.5 2
111.026 6012.5 3
112.0215 17506.1 9
121.0449 13356.8 7
122.0401 23864.1 13
139.0212 27214.7 15
146.0526 9901.9 5
151.0354 11201 6
162.0714 7930.3 4
163.0166 10431.4 5
165.0169 255068.4 142
169.0258 3270.3 1
172.0556 17427.9 9
173.0636 23433 13
176.0242 14489.3 8
177.0321 7157.1 4
189.0171 10344.4 5
189.0319 9342.9 5
190.0275 272262.5 152
190.0398 88058.5 49
195.0417 11684.2 6
201.0323 161166.5 90
202.0462 3789.5 2
204.0274 4350.5 2
205.0356 8204.8 4
206.0435 1200491.4 672
206.9886 215105.6 120
208.0381 80121.6 44
214.0403 4465.9 2
215.0133 15335.1 8
216.0431 101773.6 57
217.0512 18266.1 10
222.0535 79308.4 44
230.059 8108 4
233.0042 117915.8 66
242.0588 125831.3 70
247.0194 4368.8 2
255.0323 2793.5 1
256.0405 43341.6 24
257.0043 3318.8 1
260.015 25388.2 14
274.0308 1783136.1 999
275.0385 360283.2 201
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