ACCESSION: MSBNK-LCSB-LU137204
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: 60; 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 10494
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10490
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 5603714.5
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: splash10-05di-2090000000-fee472c7c8c5bb0b2e0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.3
53.0386 C4H5+ 1 53.0386 0.84
57.9872 C2H2S+ 1 57.9872 0.01
58.9949 C2H3S+ 1 58.995 -1.04
68.0496 C4H6N+ 1 68.0495 1.1
69.9872 C3H2S+ 1 69.9872 0.4
70.995 C3H3S+ 2 70.995 -0.46
74.0965 C4H12N+ 2 74.0964 0.69
85.0106 C4H5S+ 3 85.0106 -0.02
86.0185 C4H6S+ 3 86.0185 -0.18
98.006 C4H4NS+ 3 98.0059 0.6
112.0216 C5H6NS+ 3 112.0215 0.06
116.9828 C4H5S2+ 3 116.9827 0.66
122.0401 C7H5FN+ 4 122.0401 0.12
139.0212 C7H7OS+ 5 139.0212 0.13
165.0169 C3H5F4O3+ 6 165.0169 -0.17
172.0556 C11H7FN+ 8 172.0557 -0.33
173.0637 C11H8FN+ 8 173.0635 1.1
190.0275 C8H4F4N+ 11 190.0274 0.58
190.04 C9H6F4+ 4 190.04 -0.08
195.0417 C11H6F3+ 4 195.0416 0.62
201.0322 C10H5F4+ 4 201.0322 -0.07
206.0434 C11H9FNS+ 11 206.0434 0.05
206.9885 C8H3F4S+ 5 206.9886 -0.5
208.0379 C8H6F4NO+ 12 208.038 -0.34
216.043 C10H6F4N+ 11 216.0431 -0.37
217.0512 C10H7F4N+ 12 217.0509 1.14
222.0535 C9H8F4NO+ 12 222.0537 -0.84
233.0042 C10H5F4S+ 9 233.0043 -0.19
234.0115 C12H7FO2S+ 8 234.0145 -12.96
242.0587 C12H8F4N+ 12 242.0587 -0.21
254.0244 C12H7F3NS+ 15 254.0246 -0.69
255.0324 C12H8F3NS+ 15 255.0324 -0.01
256.0406 C14H7FNO3+ 14 256.0404 0.78
260.0152 C11H6F4NS+ 15 260.0152 0.06
274.0308 C12H8F4NS+ 15 274.0308 0.08
275.0385 C12H9F4NS+ 15 275.0386 -0.4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0022 3140.5 1
53.0386 8895.7 3
57.9872 3888.1 1
58.9949 14576.9 5
68.0496 3458.1 1
69.9872 18802.6 7
70.995 734764.1 282
74.0965 3004.8 1
85.0106 427472.6 164
86.0185 282939.3 108
98.006 4486.8 1
112.0216 11594.6 4
116.9828 7389.8 2
122.0401 3147.6 1
139.0212 40793.8 15
165.0169 187595.4 72
172.0556 6559.4 2
173.0637 10270.1 3
190.0275 84330.2 32
190.04 49200.1 18
195.0417 3092.7 1
201.0322 143787.6 55
206.0434 1448945 557
206.9885 62536.9 24
208.0379 20395.8 7
216.043 39926.9 15
217.0512 26523.2 10
222.0535 24372.5 9
233.0042 81169.3 31
234.0115 12391.4 4
242.0587 138469.1 53
254.0244 9856.8 3
255.0324 7668.4 2
256.0406 27891 10
260.0152 27617.5 10
274.0308 1634805.2 629
275.0385 2595517.5 999
//
