ACCESSION: MSBNK-Eawag-EQ319004
RECORD_TITLE: 2-Mercaptobenzothiazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3190

CH$NAME: 2-Mercaptobenzothiazole
CH$NAME: 1,3-Benzothiazole-2(3H)-thione
CH$NAME: 3H-1,3-benzothiazole-2-thione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NS₂
CH$EXACT_MASS: 166.98634
CH$SMILES: S=C2Sc1ccccc1N2
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 167.9936
MS$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 1.9.6

PK$SPLASH: splash10-014i-0900000000-9fafd8a0ed7180655284
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  77.0382 C6H5+ 1 77.0386 -4.89
  80.0494 C5H6N+ 1 80.0495 -0.57
  92.0495 C6H6N+ 1 92.0495 0.05
  104.0494 C7H6N+ 1 104.0495 -0.44
  109.0107 C6H5S+ 1 109.0106 0.21
  110.0185 C6H6S+ 1 110.0185 0.07
  124.0216 C6H6NS+ 1 124.0215 0.35
  134.0059 C7H4NS+ 1 134.0059 -0.05
  135.0137 C7H5NS+ 1 135.0137 -0.23
  136.0216 C7H6NS+ 1 136.0215 0.25
  140.9827 C6H5S2+ 1 140.9827 -0.42
  152.0162 C7H6NOS+ 1 152.0165 -1.85
  166.9858 C7H5NS2+ 1 166.9858 -0.02
  167.9936 C7H6NS2+ 1 167.9936 -0.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0386 4070351.5 16
  77.0382 446467.3 1
  80.0494 749278.1 2
  92.0495 29728196 118
  104.0494 1878692.9 7
  109.0107 22239300 88
  110.0185 10056931 39
  124.0216 37784016 150
  134.0059 799631.9 3
  135.0137 56540544 224
  136.0216 30161042 119
  140.9827 3213169.8 12
  152.0162 309153 1
  166.9858 465246.4 1
  167.9936 251409328 999
//