MassBank Record: SM871201



 2-Hydroxybenzothiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM871201
RECORD_TITLE: 2-Hydroxybenzothiazole; 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 8712

CH$NAME: 2-Hydroxybenzothiazole CH$NAME: Benzothiazolone CH$NAME: 3H-1,3-benzothiazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5NOS CH$EXACT_MASS: 151.00918 CH$SMILES: O=C1NC2=C(S1)C=CC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CHEBI 115196 CH$LINK: PUBCHEM CID:13625 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13036
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 7.587 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 237.015 MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165 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$SPLASH: splash10-0udi-0900000000-52c1f60226c8b4242e7f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.86 80.0495 C5H6N+ 1 80.0495 0.1 92.0495 C6H6N+ 1 92.0495 -0.16 97.0107 C5H5S+ 1 97.0106 0.15 109.0106 C6H5S+ 1 109.0106 -0.16 119.0365 C7H5NO+ 1 119.0366 -0.14 124.0215 C6H6NS+ 1 124.0215 0.01 152.0164 C7H6NOS+ 1 152.0165 -0.22 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 65.0386 132402.2 3 80.0495 271954.9 6 92.0495 1731473.2 39 97.0107 81951.2 1 109.0106 490964 11 119.0365 434148.8 10 124.0215 2049575 47 152.0164 43246204 999 //