ACCESSION: MSBNK-LCSB-LU070105
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 9800
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9795
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$EXACT_MASS: 441.161
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.792 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 442.1683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 444662.9375
MS$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$SPLASH: splash10-014i-3900000000-88f30b4884390b51ac59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.21
67.0542 C5H7+ 1 67.0542 0.21
79.0543 C6H7+ 1 79.0542 1.24
81.07 C6H9+ 1 81.0699 1.15
83.0492 C5H7O+ 1 83.0491 0.58
91.0543 C7H7+ 1 91.0542 0.69
93.07 C7H9+ 1 93.0699 1.12
95.0855 C7H11+ 1 95.0855 -0.07
107.0859 C8H11+ 1 107.0855 3.56
109.1013 C8H13+ 1 109.1012 0.91
117.07 C9H9+ 1 117.0699 0.97
119.0855 C9H11+ 1 119.0855 0.12
121.065 C8H9O+ 1 121.0648 1.46
122.0727 C8H10O+ 1 122.0726 0.29
130.0781 C10H10+ 1 130.0777 2.81
131.0493 C9H7O+ 1 131.0491 1.59
131.0857 C10H11+ 1 131.0855 1.64
135.0806 C9H11O+ 1 135.0804 1.18
137.0962 C9H13O+ 1 137.0961 0.65
145.0649 C10H9O+ 1 145.0648 0.53
145.1015 C11H13+ 1 145.1012 2.26
149.0963 C10H13O+ 1 149.0961 1.41
155.0858 C12H11+ 1 155.0855 1.51
158.0726 C11H10O+ 1 158.0726 -0.14
159.081 C11H11O+ 1 159.0804 3.82
162.0674 C10H10O2+ 1 162.0675 -1.04
163.112 C11H15O+ 1 163.1117 1.55
165.091 C10H13O2+ 1 165.091 0.24
173.0965 C12H13O+ 1 173.0961 2.24
175.0756 C11H11O2+ 1 175.0754 1.42
189.0914 C12H13O2+ 1 189.091 2.03
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0543 6602.4 158
67.0542 34119.5 818
79.0543 5672.5 135
81.07 15901.8 381
83.0492 4466.5 107
91.0543 20315.4 487
93.07 4206.3 100
95.0855 2047.3 49
107.0859 2900.7 69
109.1013 23222.6 556
117.07 4419.2 105
119.0855 30525 731
121.065 2280.3 54
122.0727 25736.2 617
130.0781 2579 61
131.0493 3380.8 81
131.0857 3111.1 74
135.0806 4512.2 108
137.0962 41668.1 999
145.0649 2445 58
145.1015 2901 69
149.0963 5850.9 140
155.0858 7804.6 187
158.0726 14767.1 354
159.081 3265.2 78
162.0674 2101 50
163.112 2330.6 55
165.091 40723.7 976
173.0965 3268.9 78
175.0756 3247.2 77
189.0914 6901.4 165
//
