ACCESSION: MSBNK-EPA-ENTACT_AGILENT001754
RECORD_TITLE: 5-Amino-2-methylbenzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 5-Amino-2-methylbenzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₉NO₃S
CH$EXACT_MASS: 187.0303138914
CH$SMILES: CC1=CC=C(N)C=C1S(O)(=O)=O
CH$IUPAC: InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
CH$LINK: CAS 118-88-7
CH$LINK: INCHIKEY BRKFTWHPLMMNHF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:67054

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

PK$SPLASH: splash10-004i-9000000000-f7df7cc511d684082fbb
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.957363 99.999999 999
  79.990378 3.428727 34
  121.053312 1.892915 18
  122.061137 1.10057 10
//