ACCESSION: MSBNK-CASMI_2016-SM882651
RECORD_TITLE: 2-Benzothiazolesulfonic 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 8826

CH$NAME: 2-Benzothiazolesulfonic acid
CH$NAME: Benzothiazole-2-sulfonic acid
CH$NAME: 1,3-benzothiazole-2-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NO₃S₂
CH$EXACT_MASS: 214.97108
CH$SMILES: OS(=O)(=O)C1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
CH$LINK: CAS 941-57-1
CH$LINK: PUBCHEM CID:30647
CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28443
CH$LINK: COMPTOX DTXSID80240528

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 6.954 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.9637
MS$FOCUSED_ION: PRECURSOR_M/Z 213.9638
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$SPLASH: splash10-03e9-0980000000-5537c44170b0301408d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0069 C7H4NS- 1 134.007 -0.74
  150.0019 C7H4NOS- 1 150.0019 0.07
  213.9638 C7H4NO3S2- 1 213.9638 -0.01
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  134.0069 14585956 880
  150.0019 2653351.8 160
  213.9638 16551098 999
//