ACCESSION: MSBNK-EPA-ENTACT_AGILENT001759
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 354.2187007402
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-05fr-0970000000-1f78948dc44af6c037cc
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  94.029837 3.617747 36
  106.042413 34.224754 341
  107.050238 31.463321 314
  133.065888 1.367336 13
  134.072371 1.454594 14
  149.060803 1.226147 12
  162.056052 1.419318 14
  176.071702 7.066252 70
  177.079527 1.309961 13
  178.087352 37.542096 375
  192.103002 9.195327 91
  192.139388 1.801223 17
  204.103002 5.889524 58
  218.118652 1.911476 19
  220.134302 100.000001 999
  220.194497 1.212224 12
//