ACCESSION: MSBNK-EPA-ENTACT_AGILENT001059
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 409.1791692012
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0901000000-731f880123a037beacd5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.054227 1.24621 12
  94.065126 3.058988 30
  124.07569 4.919896 49
  136.112076 7.491037 74
  160.005599 1.919976 19
  171.01035 1.049748 10
  178.159026 3.637527 36
  188.03759 100.000005 999
  188.086552 1.121894 11
  189.020915 1.556507 15
  214.016855 1.385616 13
  307.074704 2.614859 26
  349.121654 6.191631 61
  391.168605 8.480702 84
//