ACCESSION: MSBNK-Eawag-EQ319008
RECORD_TITLE: 2-Mercaptobenzothiazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-066r-9300000000-8b24e85baac451e5db6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.66
  52.0182 C3H2N+ 1 52.0182 1.05
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.44
  53.9975 C2NO+ 1 53.9974 0.18
  54.0464 C4H6+ 1 54.0464 0.53
  55.0178 C3H3O+ 1 55.0178 -0.02
  56.0495 C3H6N+ 1 56.0495 -0.46
  57.9872 C2H2S+ 1 57.9872 0.13
  59.9665 COS+ 1 59.9664 1.05
  59.9902 CH2NS+ 1 59.9902 -0.44
  61.0073 C5H+ 1 61.0073 -0.11
  62.0151 C5H2+ 1 62.0151 -0.67
  63.023 C5H3+ 1 63.0229 0.37
  64.0182 C4H2N+ 1 64.0182 0.23
  64.0307 C5H4+ 1 64.0308 -0.02
  65.0386 C5H5+ 1 65.0386 0.21
  66.0339 C4H4N+ 1 66.0338 0.67
  66.0464 C5H6+ 1 66.0464 -0.02
  67.0417 C4H5N+ 1 67.0417 0.59
  68.9793 C3HS+ 1 68.9793 0.04
  70.995 C3H3S+ 1 70.995 -0.11
  74.015 C6H2+ 1 74.0151 -1.37
  75.0228 C6H3+ 1 75.0229 -1.15
  76.0179 C5H2N+ 1 76.0182 -3.23
  76.0306 C6H4+ 1 76.0308 -1.34
  77.0385 C6H5+ 1 77.0386 -0.47
  78.0087 C3N3+ 1 78.0087 0.21
  78.0464 C6H6+ 1 78.0464 -0.15
  80.0494 C5H6N+ 1 80.0495 -0.32
  80.9793 C4HS+ 1 80.9793 0.03
  81.0335 C5H5O+ 1 81.0335 0.11
  81.9872 C4H2S+ 1 81.9872 -0.03
  82.995 C4H3S+ 1 82.995 -0.21
  83.9903 C3H2NS+ 1 83.9902 0.76
  84.0028 C4H4S+ 1 84.0028 0.09
  90.0339 C6H4N+ 1 90.0338 0.6
  91.0417 C6H5N+ 1 91.0417 0.32
  92.0494 C6H6N+ 1 92.0495 -0.28
  92.9794 C5HS+ 1 92.9793 0.57
  93.9745 C4NS+ 1 93.9746 -1.13
  94.0413 C6H6O+ 1 94.0413 0.36
  96.0027 C5H4S+ 1 96.0028 -1.17
  96.0444 C5H6NO+ 1 96.0444 0.62
  97.0107 C5H5S+ 1 97.0106 0.44
  103.0418 C7H5N+ 1 103.0417 1.26
  105.0448 C6H5N2+ 1 105.0447 0.53
  106.995 C6H3S+ 1 106.995 -0.07
  108.0028 C6H4S+ 1 108.0028 0.16
  109.0107 C6H5S+ 1 109.0106 0.39
  110.0185 C6H6S+ 1 110.0185 0.07
  123.0137 C6H5NS+ 1 123.0137 -0.5
  124.0216 C6H6NS+ 1 124.0215 0.67
  132.9981 C7H3NS+ 1 132.9981 0.21
  134.0059 C7H4NS+ 1 134.0059 0.18
  135.0137 C7H5NS+ 1 135.0137 -0.01
  136.0216 C7H6NS+ 1 136.0215 0.47
  166.9858 C7H5NS2+ 1 166.9858 0.16
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  50.0151 3245261 59
  51.023 2632975.8 48
  52.0182 80583.7 1
  53.0022 1629786 29
  53.0386 6066290 111
  53.9975 350427.4 6
  54.0464 73620.5 1
  55.0178 543051.2 9
  56.0495 165644.7 3
  57.9872 2349599.8 43
  59.9665 57648.7 1
  59.9902 73541.5 1
  61.0073 63922.9 1
  62.0151 605207.6 11
  63.023 12249790 225
  64.0182 3298781 60
  64.0307 873328.9 16
  65.0386 54377928 999
  66.0339 342390.3 6
  66.0464 5221468.5 95
  67.0417 228750.1 4
  68.9793 21058194 386
  70.995 221830.8 4
  74.015 96414.6 1
  75.0228 354541.3 6
  76.0179 70744.2 1
  76.0306 168660 3
  77.0385 12056241 221
  78.0087 54480.4 1
  78.0464 177398.1 3
  80.0494 16055981 294
  80.9793 239544 4
  81.0335 1019240.4 18
  81.9872 7126515 130
  82.995 732533.4 13
  83.9903 191766.6 3
  84.0028 1279913 23
  90.0339 10444890 191
  91.0417 4942276 90
  92.0494 1044767.4 19
  92.9794 1923933.6 35
  93.9745 61606.1 1
  94.0413 196719.7 3
  95.0492 18371032 337
  96.0027 163057.1 2
  96.0444 93265.5 1
  97.0107 1229175.2 22
  103.0418 94603 1
  105.0448 9270779 170
  106.995 2166434 39
  108.0028 26652552 489
  109.0107 14633327 268
  110.0185 1846748.5 33
  123.0137 251918.4 4
  124.0216 1392809 25
  132.9981 688164.9 12
  134.0059 1094300.6 20
  135.0137 10614566 195
  136.0216 5236612 96
  166.9858 62700 1
//