ACCESSION: MSBNK-EPA-ENTACT_AGILENT001056
RECORD_TITLE: CP-465394; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-004i-9010000000-cc0179125573a6c6bd71
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.998537 1.934329 19
  61.970608 4.789441 47
  63.962449 1.630444 16
  65.003288 2.217466 22
  77.965523 6.008182 60
  79.981173 99.999999 999
  80.014187 2.903251 29
  80.030134 1.452565 14
  82.029837 6.700357 66
  107.050238 1.190466 11
  145.991737 3.348235 33
  186.023037 2.377314 23
  204.033602 24.191309 241
//