ACCESSION: MSBNK-EPA-ENTACT_AGILENT001804
RECORD_TITLE: 3-((Ethylphenylamino)methyl)benzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3-((Ethylphenylamino)methyl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₇NO₃S
CH$EXACT_MASS: 291.0929141466
CH$SMILES: CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
CH$LINK: CAS 101-11-1
CH$LINK: INCHIKEY BQGRVFPPZJPWPB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:66858

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$FOCUSED_ION: PRECURSOR_M/Z 290.0856376949
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-2900000000-df6adde4942af3dda604
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  63.962449 1.148507 11
  79.957363 31.771079 317
  106.042413 11.441137 114
  170.004313 100.000004 999
  170.073714 1.333316 13
  260.038688 2.064063 20
//