ACCESSION: MSBNK-Athens_Univ-AU287302
RECORD_TITLE: 2-Benzothiazolesulfonic acid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2873

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: 214.9710850
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.483 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 153.1018
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9784
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00lr-0920000000-47ebf35b07b4183356f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0056 C7H4NS+ 2 134.0059 -2.41
  140.0163 C6H6NOS+ 1 140.0165 -1.02
  152.0148 C7H6NOS+ 1 152.0165 -11.15
  169.9718 C6H4NOS2+ 1 169.9729 -6.6
  215.978 C7H6NO3S2+ 1 215.9784 -1.73
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  134.0056 1652 999
  140.0163 528 319
  152.0148 508 307
  169.9718 788 476
  215.978 808 488
//