ACCESSION: MSBNK-Eawag-EQ364607
RECORD_TITLE: 2-(Methylsulfanyl)-1,3-benzothiazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-06di-4900000000-19e532201aabf8f21043
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0149 C4H2+ 1 50.0151 -3.03
  51.0228 C4H3+ 1 51.0229 -2.68
  52.0181 C3H2N+ 1 52.0182 -1.07
  52.0307 C4H4+ 1 52.0308 -1.18
  53.0385 C4H5+ 1 53.0386 -1.44
  54.0463 C4H6+ 1 54.0464 -0.95
  57.9871 C2H2S+ 1 57.9872 -1.08
  63.0228 C5H3+ 1 63.0229 -1.37
  63.9435 S2+ 1 63.9436 -1.3
  64.0307 C5H4+ 1 64.0308 -1.43
  65.0385 C5H5+ 1 65.0386 -1.48
  66.0463 C5H6+ 1 66.0464 -1.54
  68.9792 C3HS+ 1 68.9793 -1.85
  69.9871 C3H2S+ 1 69.9872 -1.46
  70.9949 C3H3S+ 1 70.995 -1.8
  72.0027 C3H4S+ 1 72.0028 -2.12
  76.0306 C6H4+ 1 76.0308 -2.12
  77.0384 C6H5+ 1 77.0386 -2.81
  78.9669 CH3S2+ 1 78.9671 -1.88
  79.0415 C5H5N+ 1 79.0417 -2.28
  81.0333 C5H5O+ 1 81.0335 -2.11
  81.987 C4H2S+ 1 81.9872 -1.74
  82.9948 C4H3S+ 1 82.995 -2.38
  84.0027 C4H4S+ 1 84.0028 -1.46
  90.0337 C6H4N+ 1 90.0338 -0.95
  91.0415 C6H5N+ 1 91.0417 -1.21
  92.0369 C5H4N2+ 1 92.0369 -0.1
  92.9792 C5HS+ 1 92.9793 -1.48
  94.0412 C6H6O+ 1 94.0413 -1.24
  94.9949 C5H3S+ 1 94.995 -1.03
  95.049 C6H7O+ 1 95.0491 -1.38
  96.0027 C5H4S+ 1 96.0028 -1.48
  97.0105 C5H5S+ 1 97.0106 -1.01
  98.0058 C4H4NS+ 1 98.0059 -0.78
  101.9465 C2NS2+ 1 101.9467 -1.64
  103.0415 C7H5N+ 1 103.0417 -1.46
  105.0446 C6H5N2+ 1 105.0447 -0.9
  106.9949 C6H3S+ 1 106.995 -1.19
  108.0027 C6H4S+ 1 108.0028 -1.51
  109.0105 C6H5S+ 1 109.0106 -1.26
  109.0521 C6H7NO+ 1 109.0522 -1.24
  110.0058 C5H4NS+ 1 110.0059 -0.51
  111.0261 C6H7S+ 1 111.0263 -1.42
  121.0108 C7H5S+ 1 121.0106 1.01
  122.0057 C6H4NS+ 1 122.0059 -1.45
  123.0135 C6H5NS+ 1 123.0137 -1.56
  127.0211 C6H7OS+ 1 127.0212 -1.04
  134.0057 C7H4NS+ 1 134.0059 -1.47
  135.0135 C7H5NS+ 1 135.0137 -1.42
  136.0215 C7H6NS+ 1 136.0215 -0.64
  137.0166 C6H5N2S+ 1 137.0168 -1.21
  138.9668 C6H3S2+ 1 138.9671 -1.79
  139.9747 C6H4S2+ 1 139.9749 -1.45
  140.9699 C5H3NS2+ 1 140.9701 -1.58
  152.0163 C7H6NOS+ 1 152.0165 -1.26
  165.9778 C7H4NS2+ 1 165.978 -1.13
  166.9856 C7H5NS2+ 1 166.9858 -1.27
  182.0091 C8H8NS2+ 1 182.0093 -1.09
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0149 214862.8 4
  51.0228 68633 1
  52.0181 74460.3 1
  52.0307 52417.9 1
  53.0385 304014 6
  54.0463 418634.8 8
  57.9871 575757.6 11
  63.0228 1999311.8 39
  63.9435 11365864 226
  64.0307 3360357 67
  65.0385 16907742 337
  66.0463 871323.8 17
  68.9792 2619240 52
  69.9871 729477.9 14
  70.9949 428340.7 8
  72.0027 173038.8 3
  76.0306 579826.6 11
  77.0384 561987.9 11
  78.9669 177955.5 3
  79.0415 610277.1 12
  81.0333 136429.1 2
  81.987 1431275.1 28
  82.9948 250383.8 4
  84.0027 1925216.6 38
  90.0337 407244.8 8
  91.0415 20414382 407
  92.0369 136287.2 2
  92.9792 155345.5 3
  94.0412 207823.2 4
  94.9949 583668.8 11
  95.049 930249.2 18
  96.0027 14407323 287
  97.0105 195149.3 3
  98.0058 72237.9 1
  101.9465 463140.2 9
  103.0415 5440526.5 108
  105.0446 720502.1 14
  106.9949 197603.6 3
  108.0027 7389433.5 147
  109.0105 43917728 876
  109.0521 2964003.8 59
  110.0058 64597.1 1
  111.0261 157543.5 3
  121.0108 105847.8 2
  122.0057 2151503.8 42
  123.0135 37530016 748
  127.0211 197234.2 3
  127.9925 887879.5625 17
  134.0057 1022609.5 20
  135.0135 17957536 358
  136.0215 287318.4 5
  137.0166 246779.5 4
  138.9668 262985.6 5
  139.9747 8235506 164
  140.9699 806759.6 16
  152.0163 68442.6 1
  165.9778 1563100.6 31
  166.9856 50057776 999
  182.0091 227832.6 4
//