MassBank Record: SM881701



 2-(Methylthio)benzothiazole; 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: SM881701
RECORD_TITLE: 2-(Methylthio)benzothiazole; 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 8817

CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H7NS2 CH$EXACT_MASS: 181.00199 CH$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: 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$CHROMATOGRAPHY: RETENTION_TIME 10.844 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 182.009 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0900000000-170097c7efec97e4d1a8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0105 C6H5S+ 1 109.0106 -1 135.0137 C7H5NS+ 1 135.0137 -0.48 136.0216 C7H6NS+ 1 136.0215 0.38 166.9858 C7H5NS2+ 1 166.9858 0.06 182.0092 C8H8NS2+ 1 182.0093 -0.41 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 109.0105 166779 2 135.0137 705946.1 8 136.0216 269312.3 3 166.9858 16001314 201 182.0092 79143616 999 //