MassBank Record: UF420952



 2-Benzothiazolsulfonic acid; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF420952
RECORD_TITLE: 2-Benzothiazolsulfonic acid; LC-ESI-ITFT; MS2; CE: 80; 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
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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$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$SPLASH: splash10-03di-0090000000-47856be18df21f17fd56 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 213.9638 C7H4NO3S2- 1 213.9638 -0.06 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 213.9638 14775.9 999 //