ACCESSION: MSBNK-Eawag-EQ364609
RECORD_TITLE: 2-(Methylsulfanyl)-1,3-benzothiazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3646

CH$NAME: 2-(Methylsulfanyl)-1,3-benzothiazole
CH$NAME: 2-(Methylthio)benzothiazole (2-Me-S-Benzothiazole)
CH$NAME: 2-Methylmercaptobenzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NS₂
CH$EXACT_MASS: 181.00199
CH$SMILES: CSC1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
CH$LINK: CAS 615-22-5
CH$LINK: CHEBI 1217
CH$LINK: KEGG C10910
CH$LINK: PUBCHEM CID:11989
CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11494
CH$LINK: COMPTOX DTXSID70274236

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 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.0086
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093
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$SPLASH: splash10-014i-9200000000-78936bbde692f737ed76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.63
  51.0229 C4H3+ 1 51.0229 -0.72
  52.0181 C3H2N+ 1 52.0182 -1.26
  52.0307 C4H4+ 1 52.0308 -0.61
  53.0022 C3HO+ 1 53.0022 -0.77
  53.0385 C4H5+ 1 53.0386 -1.07
  53.9974 C2NO+ 1 53.9974 -0.56
  54.0464 C4H6+ 1 54.0464 -0.77
  57.9871 C2H2S+ 1 57.9872 -1.25
  58.995 C2H3S+ 1 58.995 -0.13
  59.9663 COS+ 1 59.9664 -1.45
  61.0072 C5H+ 1 61.0073 -1.91
  62.015 C5H2+ 1 62.0151 -1.48
  63.0229 C5H3+ 1 63.0229 -1.06
  63.9435 S2+ 1 63.9436 -1.15
  64.0307 C5H4+ 1 64.0308 -1.12
  65.0385 C5H5+ 1 65.0386 -1.33
  66.0463 C5H6+ 1 66.0464 -1.99
  68.9792 C3HS+ 1 68.9793 -1.56
  69.9871 C3H2S+ 1 69.9872 -1.61
  70.9949 C3H3S+ 1 70.995 -1.51
  71.9901 C2H2NS+ 1 71.9902 -1.62
  75.0228 C6H3+ 1 75.0229 -2.09
  76.018 C5H2N+ 1 76.0182 -2.31
  76.0306 C6H4+ 1 76.0308 -2.26
  77.0384 C6H5+ 1 77.0386 -2.03
  78.0337 C5H4N+ 1 78.0338 -1.35
  79.0415 C5H5N+ 1 79.0417 -1.65
  81.0333 C5H5O+ 1 81.0335 -2.11
  81.9871 C4H2S+ 1 81.9872 -1.37
  82.9948 C4H3S+ 1 82.995 -2.02
  84.0027 C4H4S+ 1 84.0028 -1.34
  90.0338 C6H4N+ 1 90.0338 -0.73
  91.0416 C6H5N+ 1 91.0417 -1.1
  92.9793 C5HS+ 1 92.9793 -0.83
  94.0412 C6H6O+ 1 94.0413 -0.92
  94.9949 C5H3S+ 1 94.995 -1.13
  95.049 C6H7O+ 1 95.0491 -1.17
  96.0027 C5H4S+ 1 96.0028 -1.38
  97.0105 C5H5S+ 1 97.0106 -1.32
  99.9435 C3S2+ 1 99.9436 -1.03
  101.9466 C2NS2+ 1 101.9467 -1.15
  103.0415 C7H5N+ 1 103.0417 -1.36
  105.0446 C6H5N2+ 1 105.0447 -1
  106.9949 C6H3S+ 1 106.995 -1.29
  108.0027 C6H4S+ 1 108.0028 -1.41
  109.0105 C6H5S+ 1 109.0106 -0.99
  122.0057 C6H4NS+ 1 122.0059 -1.28
  123.0135 C6H5NS+ 1 123.0137 -1.39
  132.998 C7H3NS+ 1 132.9981 -0.24
  134.0057 C7H4NS+ 1 134.0059 -1.84
  135.0135 C7H5NS+ 1 135.0137 -1.42
  138.967 C6H3S2+ 1 138.9671 -0.49
  139.9747 C6H4S2+ 1 139.9749 -1.45
  140.97 C5H3NS2+ 1 140.9701 -0.87
  165.9779 C7H4NS2+ 1 165.978 -0.59
  166.9855 C7H5NS2+ 1 166.9858 -1.69
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  50.0151 1439024.1 39
  51.0229 707516.7 19
  52.0181 477546.5 13
  52.0307 158734.6 4
  53.0022 824087.9 22
  53.0385 844554.9 23
  53.9974 217644 6
  54.0464 413497.8 11
  57.9871 2473489.5 68
  58.995 57603.5 1
  59.9663 129650.3 3
  61.0072 110420 3
  62.015 559663.6 15
  63.0229 8120033.5 224
  63.9435 4552336.5 125
  64.0181 390079.9688 10
  64.0307 3198706 88
  65.0385 36134072 999
  66.0463 767888.9 21
  68.9792 22807064 630
  69.9871 5937588.5 164
  70.9949 1483384.9 41
  71.9901 342773.8 9
  75.0228 184671.1 5
  76.018 215760.1 5
  76.0306 1724743.6 47
  77.0384 1943772.2 53
  78.0337 358267.1 9
  79.0415 661206.6 18
  80.9793 378781.9375 10
  81.0333 128818.8 3
  81.9871 7148273.5 197
  82.9948 633374.3 17
  84.0027 872699.3 24
  90.0338 930262.1 25
  91.0416 2235562.8 61
  92.9793 1720501.8 47
  94.0412 215830.3 5
  94.9949 5906539 163
  95.049 2728269.5 75
  96.0027 10169772 281
  97.0105 299454.1 8
  99.9435 197258.5 5
  101.9466 614608.8 16
  103.0415 703879.2 19
  105.0446 1765546.8 48
  106.9949 801269.6 22
  108.0027 6297635 174
  109.0105 8871363 245
  122.0057 2074502.5 57
  123.0135 4380191.5 121
  127.9925 677999.25 18
  132.998 122135.4 3
  134.0057 382148.8 10
  135.0135 2519063 69
  138.967 197186.4 5
  139.9747 470646.5 13
  140.97 292803.5 8
  165.9779 235265.8 6
  166.9855 298084.5 8
//