ACCESSION: MSBNK-EPA-ENTACT_AGILENT001756
RECORD_TITLE: GW473178E methyl benzene sulphonic acid; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: GW473178E methyl benzene sulphonic acid
CH$NAME: DTXSID6047313
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₉N₃O₂
CH$EXACT_MASS: 355.2259771919
CH$SMILES: CC1C=C(C=C(C=1)OCC(C)NC1C=CN=CC=1)C(=O)N(CC)C(C)C
CH$IUPAC: InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)
CH$LINK: CAS 263553-33-9
CH$LINK: INCHIKEY JMPSZYHYDMQFEO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196400

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 40

MS$FOCUSED_ION: PRECURSOR_M/Z 356.2332536436
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-1900000000-96ab4033976bec92b34f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  67.041651 1.822459 18
  77.038577 2.038255 20
  79.054227 2.889593 28
  94.05255 16.891517 168
  95.060375 3.649587 36
  107.049141 15.549181 155
  119.060375 1.416788 14
  121.076025 1.654941 16
  135.044056 99.999999 999
  135.091675 15.581599 155
  135.116827 1.803266 18
  269.128454 1.422067 14
//