ACCESSION: MSBNK-Eawag-EQ319007
RECORD_TITLE: 2-Mercaptobenzothiazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-05n0-9800000000-f9f390220b974d6fe5dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.0228 C4H3+ 1 51.0229 -1.89
  53.0022 C3HO+ 1 53.0022 -0.02
  53.0386 C4H5+ 1 53.0386 0.44
  55.0179 C3H3O+ 1 55.0178 0.16
  56.0494 C3H6N+ 1 56.0495 -0.99
  57.9872 C2H2S+ 1 57.9872 0.65
  59.9903 CH2NS+ 1 59.9902 1.56
  62.015 C5H2+ 1 62.0151 -0.99
  63.0229 C5H3+ 1 63.0229 0.06
  64.0182 C4H2N+ 1 64.0182 -0.24
  64.0307 C5H4+ 1 64.0308 -0.34
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0338 C4H4N+ 1 66.0338 0.07
  66.0464 C5H6+ 1 66.0464 -0.18
  67.0417 C4H5N+ 1 67.0417 1.04
  68.9793 C3HS+ 1 68.9793 -0.4
  75.0228 C6H3+ 1 75.0229 -1.42
  77.0385 C6H5+ 1 77.0386 -0.73
  78.0464 C6H6+ 1 78.0464 -0.15
  80.0494 C5H6N+ 1 80.0495 -0.44
  81.0335 C5H5O+ 1 81.0335 -0.01
  81.9871 C4H2S+ 1 81.9872 -0.4
  82.9949 C4H3S+ 1 82.995 -0.69
  84.0028 C4H4S+ 1 84.0028 0.09
  90.0339 C6H4N+ 1 90.0338 0.6
  91.0417 C6H5N+ 1 91.0417 0.32
  92.0495 C6H6N+ 1 92.0495 0.16
  92.9794 C5HS+ 1 92.9793 0.57
  94.0413 C6H6O+ 1 94.0413 0.15
  96.0028 C5H4S+ 1 96.0028 -0.65
  97.0107 C5H5S+ 1 97.0106 0.23
  103.0417 C7H5N+ 1 103.0417 0.38
  104.0495 C7H6N+ 1 104.0495 0.62
  105.0448 C6H5N2+ 1 105.0447 0.34
  106.995 C6H3S+ 1 106.995 0.02
  108.0028 C6H4S+ 1 108.0028 -0.02
  109.0107 C6H5S+ 1 109.0106 0.21
  110.0185 C6H6S+ 1 110.0185 -0.02
  123.0138 C6H5NS+ 1 123.0137 0.56
  124.0216 C6H6NS+ 1 124.0215 0.51
  132.9981 C7H3NS+ 1 132.9981 0.44
  134.0059 C7H4NS+ 1 134.0059 0.18
  135.0137 C7H5NS+ 1 135.0137 -0.09
  136.0216 C7H6NS+ 1 136.0215 0.39
  140.9829 C6H5S2+ 1 140.9827 1.29
  150.0009 C7H4NOS+ 1 150.0008 0.39
  152.0165 C7H6NOS+ 1 152.0165 0.32
  166.9857 C7H5NS2+ 1 166.9858 -0.37
  167.9936 C7H6NS2+ 1 167.9936 0.13
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0151 802688 11
  51.0228 587683.7 8
  53.0022 562225.8 7
  53.0386 5300092 74
  55.0179 345098.2 4
  56.0494 71425.4 1
  57.9872 792558.4 11
  59.9903 88360.9 1
  62.015 77100.1 1
  63.0229 6200008.5 87
  64.0182 983889.1 13
  64.0307 245438.6 3
  65.0386 70675184 999
  66.0338 343163.4 4
  66.0464 5801113 81
  67.0417 91745.3 1
  68.9793 8366279 118
  75.0228 88189.4 1
  77.0385 12178894 172
  78.0464 82251.6 1
  80.0494 24320216 343
  81.0335 1059500 14
  81.9871 2506249.5 35
  82.9949 758551.6 10
  84.0028 1704301.1 24
  90.0339 13216635 186
  91.0417 6124642 86
  92.0495 7366727.5 104
  92.9794 744545.4 10
  94.0413 219051.8 3
  95.0492 21536186 304
  96.0028 80807 1
  97.0107 2234640.8 31
  103.0417 235867.3 3
  104.0495 198990.7 2
  105.0448 10391643 146
  106.995 3149561 44
  108.0028 27396844 387
  109.0107 34882624 493
  110.0185 8723462 123
  123.0138 238518.6 3
  124.0216 11608028 164
  132.9981 755547.4 10
  134.0059 5316612.5 75
  135.0137 59794980 845
  136.0216 19148978 270
  140.9829 415689.4 5
  150.0009 221320.7 3
  152.0165 226623 3
  166.9857 465915.3 6
  167.9936 2044974 28
//