ACCESSION: MSBNK-EPA-ENTACT_AGILENT000566
RECORD_TITLE: 2-Amino-5-methylbenzenesulfonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2-Amino-5-methylbenzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₉NO₃S
CH$EXACT_MASS: 187.0303138914
CH$SMILES: CC1C=C(C(N)=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
CH$LINK: CAS 88-44-8
CH$LINK: INCHIKEY LTPSRQRIPCVMKQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6934

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 186.0230374397
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004r-9800000000-0dada0e89a6e68879b4b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.957363 100.000004 999
  79.990378 6.001914 59
  80.014187 1.528407 15
  121.053312 1.528895 15
  122.061137 20.709177 206
  186.023037 74.484133 744
//