ACCESSION: MSBNK-LCSB-LU070155
RECORD_TITLE: Troglitazone; 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 701
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5241
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5238
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Troglitazone
CH$NAME: 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H27NO5S
CH$EXACT_MASS: 441.1610
CH$SMILES: CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C
CH$IUPAC: InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
CH$LINK: CAS
97322-87-7
CH$LINK: CHEBI
9753
CH$LINK: KEGG
D00395
CH$LINK: PUBCHEM
CID:5591
CH$LINK: INCHIKEY
GXPHKUHSUJUWKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5389
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.741 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 357.026
MS$FOCUSED_ION: PRECURSOR_M/Z 440.1537
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8429596.775391
MS$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$SPLASH: splash10-0fr2-1900000000-1a1e22916ed5413720eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.42
60.9753 CHOS- 1 60.9754 -1.01
71.9676 C2OS- 1 71.9675 0.77
72.9754 C2HOS- 1 72.9754 1.23
79.9574 O3S- 1 79.9574 0.78
93.0348 C6H5O- 1 93.0346 1.92
95.9523 O4S- 1 95.9523 0.44
96.9601 HO4S- 1 96.9601 0.28
116.0271 C8H4O- 1 116.0268 3.18
117.0346 C8H5O- 1 117.0346 -0.07
119.0502 C8H7O- 1 119.0502 -0.13
121.0296 C7H5O2- 1 121.0295 0.89
123.0454 C7H7O2- 1 123.0452 2.19
137.0066 C7H5OS- 1 137.0067 -0.55
145.0295 C9H5O2- 1 145.0295 0.12
149.0066 C8H5OS- 1 149.0067 -0.38
150.0145 C8H6OS- 1 150.0145 -0.06
151.0223 C8H7OS- 1 151.0223 0.06
163.0763 C10H11O2- 1 163.0765 -0.81
177.0018 C9H5O2S- 1 177.0016 1.3
178.0094 C9H6O2S- 1 178.0094 -0.06
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
56.9804 2002.3 15
60.9753 1894.7 15
71.9676 5620.6 44
72.9754 7959.9 63
79.9574 6861.3 54
93.0348 2593.7 20
95.9523 5496 43
96.9601 65678.1 521
116.0271 1985 15
117.0346 121651.5 965
119.0502 51193.1 406
121.0296 2811 22
123.0454 2055 16
137.0066 10858.6 86
145.0295 125919.2 999
149.0066 30133.6 239
150.0145 86422.5 685
151.0223 30201.8 239
163.0763 10033.1 79
177.0018 3172.2 25
178.0094 3137.3 24
//
