MassBank Record: MSBNK-EPA-ENTACT_AGILENT000870

2,4-Diaminobenzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000870
RECORD_TITLE: 2,4-Diaminobenzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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CH$NAME: 2,4-Diaminobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₈N₂O₃S
CH$EXACT_MASS: 188.0255628669
CH$SMILES: NC1C=C(N)C(=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
CH$LINK: CAS 88-63-1
CH$LINK: INCHIKEY JVMSQRAXNZPDHF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:66623

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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

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MS$FOCUSED_ION: PRECURSOR_M/Z 187.0182864152
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-004i-9000000000-34f461de9334729860a7
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.957363 100 999
  79.990378 4.319644 43
  80.004982 2.160971 21
//