ACCESSION: MSBNK-EPA-ENTACT_AGILENT001758
RECORD_TITLE: GW473178E methyl benzene sulphonic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-00di-0090000000-acb41171638125e02a1b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  94.029837 2.095727 20
  220.134302 100.000001 999
  220.194497 1.505342 15
//