ACCESSION: MSBNK-Eawag-EQ319006
RECORD_TITLE: 2-Mercaptobenzothiazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-000i-2900000000-58ddee392d1b19076ce0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.52
  53.0386 C4H5+ 1 53.0386 0.25
  63.0229 C5H3+ 1 63.0229 0.06
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0464 C5H6+ 1 66.0464 -0.18
  68.9793 C3HS+ 1 68.9793 -1.27
  77.0385 C6H5+ 1 77.0386 -1.51
  80.0494 C5H6N+ 1 80.0495 -0.57
  81.0335 C5H5O+ 1 81.0335 -0.51
  84.0028 C4H4S+ 1 84.0028 -0.51
  90.0339 C6H4N+ 1 90.0338 0.27
  91.0417 C6H5N+ 1 91.0417 0.1
  92.0495 C6H6N+ 1 92.0495 -0.06
  97.0107 C5H5S+ 1 97.0106 0.33
  104.0495 C7H6N+ 1 104.0495 -0.05
  105.0448 C6H5N2+ 1 105.0447 0.34
  106.995 C6H3S+ 1 106.995 -0.07
  108.0028 C6H4S+ 1 108.0028 -0.12
  109.0107 C6H5S+ 1 109.0106 0.21
  110.0185 C6H6S+ 1 110.0185 0.07
  124.0216 C6H6NS+ 1 124.0215 0.35
  132.9981 C7H3NS+ 1 132.9981 0.51
  134.0059 C7H4NS+ 1 134.0059 0.1
  135.0137 C7H5NS+ 1 135.0137 -0.31
  136.0215 C7H6NS+ 1 136.0215 0.02
  140.9827 C6H5S2+ 1 140.9827 -0.2
  150.001 C7H4NOS+ 1 150.0008 1.33
  152.0165 C7H6NOS+ 1 152.0165 0.12
  166.9857 C7H5NS2+ 1 166.9858 -0.61
  167.9936 C7H6NS2+ 1 167.9936 0.01
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0229 213937.7 1
  53.0386 1557292.2 12
  63.0229 720920.4 5
  65.0386 39738404 315
  66.0464 1766382 14
  68.9793 1453759.9 11
  77.0385 3771114.5 29
  80.0494 12551745 99
  81.0335 263031.2 2
  84.0028 664593.2 5
  90.0339 3708910.2 29
  91.0417 1486221.2 11
  92.0495 28886146 229
  95.0491 5761005 45
  97.0107 1202522.4 9
  104.0495 948859.4 7
  105.0448 3186494.2 25
  106.995 1165116.5 9
  108.0028 6013348 47
  109.0107 47942444 381
  110.0185 18345646 145
  124.0216 42853420 340
  132.9981 223076 1
  134.0059 6471219.5 51
  135.0137 125677904 999
  136.0215 36009408 286
  140.9827 2032779.8 16
  150.001 434900.5 3
  152.0165 710026.4 5
  166.9857 743901.4 5
  167.9936 37215200 295
//