ACCESSION: MSBNK-CASMI_2016-SM865753
RECORD_TITLE: 2,4-Diaminobenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8657

CH$NAME: 2,4-Diaminobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₈N₂O₃S
CH$EXACT_MASS: 188.02556
CH$SMILES: Nc1ccc(c(N)c1)S(O)(=O)=O
CH$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: PUBCHEM CID:66623
CH$LINK: INCHIKEY JVMSQRAXNZPDHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59990
CH$LINK: COMPTOX DTXSID3044465

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.492 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 129.0103
MS$FOCUSED_ION: PRECURSOR_M/Z 187.0183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-0900000000-a007c816f215d0231d32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0559 C6H7N2O- 1 123.0564 -4.28
  129.0103 CH7NO4S- 1 129.0101 1.52
  151.0262 C5H3N4O2- 1 151.0261 0.37
  187.0183 C6H7N2O3S- 1 187.0183 0.09
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  123.0559 82376.4 7
  129.0103 46348.3 4
  151.0262 19480.1 1
  187.0183 10973412 999
//