ACCESSION: MSBNK-UFZ-UF420953
RECORD_TITLE: 2-Benzothiazolsulfonic acid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4209

CH$NAME: 2-Benzothiazolsulfonic acid
CH$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: 214.9711
CH$SMILES: O=S(=O)(O)c1nc2ccccc2s1
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.560 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 178.9779
MS$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 2.2.1

PK$SPLASH: splash10-0ue9-0900000000-09bd775cd7819aa53ab8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0069 C7H4NS- 1 134.007 -0.54
  150.0019 C7H4NOS- 1 150.0019 0.2
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  134.0069 25620.7 562
  150.0019 45502.3 999
//