ACCESSION: MSBNK-CASMI_2016-SM820603
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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 608157
CH$LINK: COMPTOX DTXSID1020807

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 8.244 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 263.1124
MS$FOCUSED_ION: PRECURSOR_M/Z 167.9936
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$SPLASH: splash10-014i-0900000000-0da4c6bc714349ee773b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.33
  92.0495 C6H6N+ 1 92.0495 0.01
  104.0495 C7H6N+ 1 104.0495 0.29
  109.0106 C6H5S+ 1 109.0106 -0.16
  110.0185 C6H6S+ 1 110.0185 0.05
  124.0215 C6H6NS+ 1 124.0215 0.01
  135.0137 C7H5NS+ 1 135.0137 -0.26
  136.0215 C7H6NS+ 1 136.0215 -0.4
  140.9825 C6H5S2+ 1 140.9827 -1.24
  167.9936 C7H6NS2+ 1 167.9936 -0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0387 140738.2 2
  92.0495 1274564.9 20
  104.0495 103109 1
  109.0106 928301.6 15
  110.0185 415183.5 6
  124.0215 1842567.8 29
  135.0137 2287653.8 37
  136.0215 1503681.2 24
  140.9825 162401.4 2
  167.9936 61549492 999
//