ACCESSION: MSBNK-EPA-ENTACT_AGILENT001807
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 292.1001905983
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0900000000-0c39117acaacd8329f20
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  51.022927 1.142605 11
  77.038577 5.52582 55
  79.054227 2.94147 29
  106.065126 100.000004 999
  107.049141 1.103351 11
  120.080776 1.357836 13
  121.088601 6.422339 64
  171.01035 1.639146 16
//