MassBank Record: SM865753



 2,4-Diaminobenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 //