ACCESSION: MSBNK-EPA-ENTACT_AGILENT000670
RECORD_TITLE: Troglitazone; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Troglitazone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₇NO₅S
CH$EXACT_MASS: 441.1609937102
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: INCHIKEY GXPHKUHSUJUWKP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5591

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 440.1537172585
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9200000000-fe5d2c7aa4517b6be69b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.998537 100.000002 999
  42.034923 1.293586 12
  119.050238 1.556143 15
  145.029503 9.735626 97
  150.014484 6.65409 66
  151.022309 5.361534 53
  163.076453 1.314024 13
  178.009399 2.642186 26
//