ACCESSION: MSBNK-Eawag-EQ319009
RECORD_TITLE: 2-Mercaptobenzothiazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9100000000-4268e63a4a1bba08f6fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 0.85
  52.0182 C3H2N+ 1 52.0182 1.05
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.93
  54.01 C3H2O+ 1 54.01 -1.04
  54.0465 C4H6+ 1 54.0464 1.08
  55.0179 C3H3O+ 1 55.0178 0.52
  57.9872 C2H2S+ 1 57.9872 0.47
  59.9665 COS+ 1 59.9664 0.22
  59.9903 CH2NS+ 1 59.9902 0.06
  61.0073 C5H+ 1 61.0073 0.55
  62.0151 C5H2+ 1 62.0151 0.46
  63.023 C5H3+ 1 63.0229 0.53
  64.0182 C4H2N+ 1 64.0182 0.38
  64.0307 C5H4+ 1 64.0308 -0.02
  65.0386 C5H5+ 1 65.0386 0.36
  66.0339 C4H4N+ 1 66.0338 0.37
  66.0464 C5H6+ 1 66.0464 0.13
  67.0417 C4H5N+ 1 67.0417 0.44
  68.9794 C3HS+ 1 68.9793 0.18
  70.995 C3H3S+ 1 70.995 0.6
  74.0151 C6H2+ 1 74.0151 -0.43
  75.0229 C6H3+ 1 75.0229 0.05
  76.0181 C5H2N+ 1 76.0182 -0.73
  76.0307 C6H4+ 1 76.0308 -1.2
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0085 C3N3+ 1 78.0087 -1.84
  78.0464 C6H6+ 1 78.0464 0.62
  80.0495 C5H6N+ 1 80.0495 -0.07
  80.9794 C4HS+ 1 80.9793 0.9
  81.0335 C5H5O+ 1 81.0335 -0.26
  81.9872 C4H2S+ 1 81.9872 0.21
  82.9949 C4H3S+ 1 82.995 -1.42
  83.9903 C3H2NS+ 1 83.9902 0.76
  84.0029 C4H4S+ 1 84.0028 0.92
  90.0339 C6H4N+ 1 90.0338 0.72
  91.0417 C6H5N+ 1 91.0417 0.54
  92.0495 C6H6N+ 1 92.0495 0.7
  92.9794 C5HS+ 1 92.9793 0.78
  93.9747 C4NS+ 1 93.9746 1
  94.0413 C6H6O+ 1 94.0413 -0.07
  96.0028 C5H4S+ 1 96.0028 -0.13
  96.0445 C5H6NO+ 1 96.0444 0.83
  97.0107 C5H5S+ 1 97.0106 0.85
  103.0417 C7H5N+ 1 103.0417 0.29
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.995 C6H3S+ 1 106.995 0.3
  108.0028 C6H4S+ 1 108.0028 0.25
  109.0107 C6H5S+ 1 109.0106 0.48
  110.0185 C6H6S+ 1 110.0185 0.25
  132.9982 C7H3NS+ 1 132.9981 0.67
  134.0059 C7H4NS+ 1 134.0059 -0.27
  135.0138 C7H5NS+ 1 135.0137 0.43
  136.0216 C7H6NS+ 1 136.0215 0.47
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  50.0151 5191796 140
  51.023 4826890.5 130
  52.0182 459264.4 12
  53.0022 2458583.2 66
  53.0386 4497286 121
  53.9975 522675 14
  54.01 89032.6 2
  54.0465 208326.8 5
  55.0179 567222.9 15
  57.9872 3550461.8 95
  59.9665 180292.6 4
  59.9903 242870.4 6
  61.0073 332912.7 8
  62.0151 1886060.1 50
  63.023 15067215 406
  64.0182 7026841 189
  64.0307 1326270.2 35
  65.0386 33896132 915
  66.0339 237955.6 6
  66.0464 3502433.5 94
  67.0417 216673 5
  68.9794 36985100 999
  70.995 305809.8 8
  74.0151 418681.8 11
  75.0229 535007.2 14
  76.0181 236110.8 6
  76.0307 196248.5 5
  77.0386 8391312 226
  78.0085 66900.5 1
  78.0464 76172.5 2
  80.0495 7821804 211
  80.9794 808475.9 21
  81.0335 395838.4 10
  81.9872 12054236 325
  82.9949 396157.7 10
  83.9903 73402.4 1
  84.0029 719963.2 19
  90.0339 5161231 139
  91.0417 2743040.5 74
  92.0495 85405 2
  92.9794 3836812.5 103
  93.9747 271619.2 7
  94.0413 63218.4 1
  96.0028 165905.8 4
  96.0445 61953.9 1
  97.0107 507516.9 13
  103.0417 56435 1
  105.0448 4777025 129
  106.995 1552540.6 41
  108.0028 15836983 427
  109.0107 5444692 147
  110.0185 279598.3 7
  132.9982 463195.9 12
  134.0059 397702.4 10
  135.0138 1396373.6 37
  136.0216 977877.2 26
//