MassBank Record: SM882601



 2-Benzothiazolesulfonic 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: SM882601
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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 7.040 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0711 MS$FOCUSED_ION: PRECURSOR_M/Z 215.9784 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$SPLASH: splash10-014i-0890000000-9ecc2dd1be75a401e6ff PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0496 C4H6N+ 1 68.0495 1.72 78.0339 C5H4N+ 1 78.0338 0.56 82.995 C4H3S+ 1 82.995 0.22 90.0338 C6H4N+ 1 90.0338 -0.12 92.0495 C6H6N+ 1 92.0495 0.01 94.995 C5H3S+ 1 94.995 0.09 96.0444 C5H6NO+ 1 96.0444 0.22 98.006 C4H4NS+ 1 98.0059 0.65 106.0287 C6H4NO+ 1 106.0287 0.08 106.995 C6H3S+ 1 106.995 -0.25 108.998 C5H3NS+ 1 108.9981 -0.35 109.0107 C6H5S+ 1 109.0106 0.05 110.0059 C5H4NS+ 1 110.0059 0.35 114.9671 C4H3S2+ 1 114.9671 0 122.0059 C6H4NS+ 1 122.0059 -0.01 124.0216 C6H6NS+ 1 124.0215 0.13 124.0393 C6H6NO2+ 1 124.0393 -0.09 134.0059 C7H4NS+ 1 134.0059 -0.12 135.0134 C7H5NS+ 1 135.0137 -2.18 136.0213 C7H6NS+ 1 136.0215 -1.75 138.0008 C6H4NOS+ 1 138.0008 -0.17 141.978 C5H4NS2+ 1 141.978 0.13 150.0011 C7H4NOS+ 1 150.0008 1.85 151.0086 C7H5NOS+ 1 151.0086 -0.05 152.0165 C7H6NOS+ 1 152.0165 -0.02 153.978 C6H4NS2+ 1 153.978 -0.03 162.012 C7H4N3S+ 1 162.012 -0.29 169.9729 C6H4NOS2+ 1 169.9729 -0.09 215.9784 C7H6NO3S2+ 1 215.9784 0.23 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 68.0496 15254.7 1 78.0339 126186.8 12 82.995 11420 1 90.0338 110213.7 11 92.0495 368399.8 37 94.995 44174.9 4 96.0444 66597.7 6 98.006 17403 1 106.0287 674419.4 68 106.995 25585.6 2 108.998 11785 1 109.0107 86233.6 8 110.0059 67477.2 6 114.9671 116706.8 11 122.0059 76233.7 7 124.0216 361538.3 36 124.0393 20154.1 2 134.0059 2660213.5 268 135.0134 36965.5 3 136.0213 24970.7 2 138.0008 90190.7 9 141.978 340429.6 34 150.0011 35398.6 3 151.0086 16558.9 1 152.0165 2174224.2 219 153.978 629888.1 63 162.012 216554.7 21 169.9729 1543235.8 155 215.9784 9891665 999 //