ACCESSION: MSBNK-EPA-ENTACT_AGILENT001057
RECORD_TITLE: CP-465394; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-465394
CH$NAME: DTXSID9047255
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₈N₂O₅S
CH$EXACT_MASS: 408.1718927495
CH$SMILES: CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NS(=O)(=O)C1=CC(=CO1)C(C)(C)O
CH$IUPAC: InChI=1S/C20H28N2O5S/c1-12(2)15-8-7-9-16(13(3)4)18(15)21-19(23)22-28(25,26)17-10-14(11-27-17)20(5,6)24/h7-13,24H,1-6H3,(H2,21,22,23)
CH$LINK: INCHIKEY MRKXXRUHPFFURP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196399

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$FOCUSED_ION: PRECURSOR_M/Z 407.1646162978
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-0090000000-ad0a542b195de1e7ebfe
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.981173 8.07964 80
  82.029837 1.568891 15
  204.033602 100 999
  204.087746 3.923987 39
  204.111556 1.89863 18
  407.164616 5.715052 57
//