ACCESSION: MSBNK-EPA-ENTACT_AGILENT002009
RECORD_TITLE: FR150011; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: FR150011
CH$NAME: DTXSID1048170
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₃NO₄S
CH$EXACT_MASS: 421.1347789603
CH$SMILES: CC(C)(C)C1=CSC(=N1)C1=CC2C=C(C=CC=2O1)OCC1=CC=CC=C1CC(O)=O
CH$IUPAC: InChI=1S/C24H23NO4S/c1-24(2,3)21-14-30-23(25-21)20-11-17-10-18(8-9-19(17)29-20)28-13-16-7-5-4-6-15(16)12-22(26)27/h4-11,14H,12-13H2,1-3H3,(H,26,27)
CH$LINK: CAS 149413-74-1
CH$LINK: INCHIKEY PSILZZNMGXTOOP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10159191

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$FOCUSED_ION: PRECURSOR_M/Z 420.1275025086
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0090000000-1fb470b1b2f20cc0cb1e
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  272.075073 99.999997 999
  272.141793 3.61263 36
  272.157049 1.752397 17
  273.079527 2.675086 26
//