ACCESSION: MSBNK-EPA-ENTACT_AGILENT002014
RECORD_TITLE: FR150011; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-00di-0090000000-057bca5469e7d7e6d505
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  158.024752 2.019142 20
  190.069594 1.123589 11
  256.043773 8.060215 80
  257.051598 9.026517 90
  272.075073 100.000005 999
  272.132588 2.80664 28
  272.165603 1.172487 11
  273.079527 3.464547 34
//