MassBank Record: SM820653



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


ACCESSION: SM820653
RECORD_TITLE: 2-Mercaptobenzothiazole; 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 8206

CH$NAME: 2-Mercaptobenzothiazole CH$NAME: 3H-1,3-benzothiazole-2-thione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5NS2 CH$EXACT_MASS: 166.98634 CH$SMILES: SC1=NC2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: CHEBI 34292 CH$LINK: KEGG C14437 CH$LINK: PUBCHEM CID:697993 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 608157
AC$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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 8.303 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 165.9791 MS$FOCUSED_ION: PRECURSOR_M/Z 165.9791 MS$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-0900000000-671d8a90e7541628f6ef PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0069 C7H4NS- 1 134.007 -0.97 165.979 C7H4NS2- 1 165.9791 -0.21 180.9541 C6HN2OS2- 1 180.9536 2.97 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 134.0069 249300.4 150 165.979 1658454.8 999 180.9541 2705.1 1 //