MassBank Record: UF419803



 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF419803
RECORD_TITLE: 2-(Methylthio)benzothiazole; 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 4198

CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-Methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H7NS2 CH$EXACT_MASS: 181.0020 CH$SMILES: CSC1=NC2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: CHEBI 1217 CH$LINK: KEGG C10910 CH$LINK: PUBCHEM CID:11989 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11494
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 24.845 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1333 MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 MS$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: splash10-014i-0900000000-816bf9fef4a638630129 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 135.0141 C7H5NS+ 1 135.0137 2.5 136.022 C7H6NS+ 1 136.0215 3.24 166.9863 C7H5NS2+ 1 166.9858 3.34 182.0099 C8H8NS2+ 1 182.0093 3.4 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 135.0141 4818.1 17 136.022 8060.3 28 166.9863 282210.8 999 182.0099 74717.6 264 //