ACCESSION: MSBNK-EPA-ENTACT_AGILENT000671
RECORD_TITLE: Troglitazone; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0006-5001900000-9db60e21eb1feccc7a4e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.998537 57.750653 576
  145.029503 1.216874 12
  369.152989 1.515147 15
  397.147904 15.408869 153
  440.153717 99.999998 999
//