ACCESSION: MSBNK-LCSB-LU137203
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: 45; 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 10524
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10520
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 5358641.171875
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: splash10-004i-0090000000-fb6db211ff85b2fa44ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.995 C3H3S+ 1 70.995 -0.14
85.0106 C4H5S+ 3 85.0106 -0.38
86.0185 C4H6S+ 3 86.0185 0.09
116.9829 C4H5S2+ 3 116.9827 1.25
139.0215 C7H7OS+ 6 139.0212 1.78
153.0367 C8H9OS+ 7 153.0369 -1.22
165.017 C3H5F4O3+ 6 165.0169 0.66
165.0369 C9H9OS+ 8 165.0369 0.01
190.0279 C8H11FS2+ 9 190.0281 -0.75
198.0344 C9H10O3S+ 11 198.0345 -0.45
201.0327 C10H5F4+ 5 201.0322 2.52
206.0435 C5H8F4NO3+ 11 206.0435 0.29
206.9883 C8H3F4S+ 5 206.9886 -1.61
233.0042 C10H5F4S+ 9 233.0043 -0.45
242.0587 C12H8F4N+ 12 242.0587 -0.27
274.031 C14H6F2NO3+ 15 274.031 -0.04
275.0386 C12H9F4NS+ 15 275.0386 -0.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
70.995 59927.1 11
85.0106 47268.1 8
86.0185 62638.1 11
116.9829 18588.9 3
139.0215 23053.9 4
153.0367 6550.3 1
165.017 28413.5 5
165.0369 12101.3 2
190.0279 10813.9 2
198.0344 20338.7 3
201.0327 28203.5 5
206.0435 296828.8 55
206.9883 13618.9 2
233.0042 12666.6 2
242.0587 24593.6 4
274.031 523243.8 98
275.0386 5327235.5 999
//
