MassBank Record: UF420801



 Benzothiazole; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF420801
RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 55; 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 4208

CH$NAME: Benzothiazole CH$NAME: 1,3-Benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5NS CH$EXACT_MASS: 135.0143 CH$SMILES: S1C=NC2=CC=CC=C12 CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H CH$LINK: CAS 95-16-9 CH$LINK: CHEBI 45993 CH$LINK: PUBCHEM CID:7222 CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6952
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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 21.154 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 200.0744 MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 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$SPLASH: splash10-000i-0900000000-ce77248d1c86827d67a3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -1.47 105.0338 C7H5O+ 1 105.0335 3.37 109.011 C6H5S+ 1 109.0106 3.26 136.0219 C7H6NS+ 1 136.0215 2.68 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 77.0385 1696.5 1 105.0338 6964.2 4 109.011 12253.8 7 136.0219 1673063.2 999 //