MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EQ364608

2-(Methylsulfanyl)-1,3-benzothiazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ364608
RECORD_TITLE: 2-(Methylsulfanyl)-1,3-benzothiazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-066r-9600000000-b8143e8f0d76d74163fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.43
  51.0228 C4H3+ 1 51.0229 -1.89
  52.0181 C3H2N+ 1 52.0182 -1.07
  52.0307 C4H4+ 1 52.0308 -1.38
  53.0022 C3HO+ 1 53.0022 -0.77
  53.0385 C4H5+ 1 53.0386 -0.88
  53.9974 C2NO+ 1 53.9974 -0.37
  54.0463 C4H6+ 1 54.0464 -1.14
  57.9871 C2H2S+ 1 57.9872 -1.42
  58.995 C2H3S+ 1 58.995 -0.3
  59.9664 COS+ 1 59.9664 -1.28
  61.007 C5H+ 1 61.0073 -4.04
  62.015 C5H2+ 1 62.0151 -2.28
  63.0228 C5H3+ 1 63.0229 -1.21
  63.9435 S2+ 1 63.9436 -1.15
  64.0307 C5H4+ 1 64.0308 -1.27
  65.0385 C5H5+ 1 65.0386 -1.48
  66.0463 C5H6+ 1 66.0464 -1.69
  68.9792 C3HS+ 1 68.9793 -1.56
  69.987 C3H2S+ 1 69.9872 -1.75
  70.9949 C3H3S+ 1 70.995 -1.8
  71.9901 C2H2NS+ 1 71.9902 -1.62
  72.0027 C3H4S+ 1 72.0028 -1.84
  75.0227 C6H3+ 1 75.0229 -2.89
  76.018 C5H2N+ 1 76.0182 -2.31
  76.0306 C6H4+ 1 76.0308 -1.99
  77.0384 C6H5+ 1 77.0386 -2.42
  78.0336 C5H4N+ 1 78.0338 -2.38
  78.0464 C6H6+ 1 78.0464 -0.41
  78.967 CH3S2+ 1 78.9671 -1.37
  79.0415 C5H5N+ 1 79.0417 -1.53
  81.0333 C5H5O+ 1 81.0335 -1.87
  81.987 C4H2S+ 1 81.9872 -1.49
  82.9948 C4H3S+ 1 82.995 -2.02
  84.0027 C4H4S+ 1 84.0028 -1.22
  90.0337 C6H4N+ 1 90.0338 -1.06
  91.0416 C6H5N+ 1 91.0417 -1.1
  92.0368 C5H4N2+ 1 92.0369 -0.97
  92.9792 C5HS+ 1 92.9793 -1.16
  94.0412 C6H6O+ 1 94.0413 -0.92
  94.9949 C5H3S+ 1 94.995 -1.24
  95.049 C6H7O+ 1 95.0491 -1.17
  96.0027 C5H4S+ 1 96.0028 -1.38
  97.0105 C5H5S+ 1 97.0106 -1.93
  98.0058 C4H4NS+ 1 98.0059 -1.5
  99.9435 C3S2+ 1 99.9436 -1.33
  101.9465 C2NS2+ 1 101.9467 -1.35
  103.0415 C7H5N+ 1 103.0417 -1.36
  105.0446 C6H5N2+ 1 105.0447 -1.19
  106.9948 C6H3S+ 1 106.995 -1.47
  108.0027 C6H4S+ 1 108.0028 -1.41
  109.0105 C6H5S+ 1 109.0106 -1.17
  121.0103 C7H5S+ 1 121.0106 -3.12
  122.0057 C6H4NS+ 1 122.0059 -1.28
  123.0135 C6H5NS+ 1 123.0137 -1.48
  127.0211 C6H7OS+ 1 127.0212 -1.2
  132.9978 C7H3NS+ 1 132.9981 -2.12
  134.0057 C7H4NS+ 1 134.0059 -1.62
  135.0135 C7H5NS+ 1 135.0137 -1.42
  137.0166 C6H5N2S+ 1 137.0168 -1.65
  138.9669 C6H3S2+ 1 138.9671 -1.36
  139.9747 C6H4S2+ 1 139.9749 -1.45
  140.9699 C5H3NS2+ 1 140.9701 -1.58
  165.9778 C7H4NS2+ 1 165.978 -1.13
  166.9856 C7H5NS2+ 1 166.9858 -1.15
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  50.015 684645.9 17
  51.0228 285905.3 7
  52.0181 340132.6 8
  52.0307 135913.6 3
  53.0022 296900.3 7
  53.0385 864767.4 22
  53.9974 45569.4 1
  54.0463 671679.9 17
  57.9871 1825826.5 47
  58.995 46581.3 1
  59.9664 44948.2 1
  61.007 55992.5 1
  62.015 182373.6 4
  63.0228 4733392.5 122
  63.9435 6939118 179
  64.0307 4629748.5 119
  65.0385 38685140 999
  66.0463 1396360.4 36
  68.9792 11644085 300
  69.987 3503776.5 90
  70.9949 971496 25
  71.9901 63825.1 1
  72.0027 140985.2 3
  75.0227 125885.2 3
  76.018 145317.1 3
  76.0306 1768644.9 45
  77.0384 1887534.9 48
  78.0336 158856.5 4
  78.0464 41816.3 1
  78.967 41058.3 1
  79.0415 793056.3 20
  81.0333 282016.4 7
  81.987 4668891 120
  82.9948 565877.9 14
  84.0027 1530377.4 39
  90.0337 930144.5 24
  91.0416 8563137 221
  92.0368 142461 3
  92.9792 798579.9 20
  94.0412 387125.3 9
  94.9949 3114130 80
  95.049 2784116.5 71
  96.0027 17229574 444
  97.0105 343370.3 8
  98.0058 118329.9 3
  99.9435 69678.2 1
  101.9465 535174.9 13
  103.0415 3026894 78
  105.0446 1731707.6 44
  106.9948 497985.3 12
  108.0027 8866969 228
  109.0105 26955980 696
  121.0103 38994.6 1
  122.0057 2999074.5 77
  123.0135 17074654 440
  127.0211 46745 1
  127.9925 1233833.5 31
  132.9978 65151.4 1
  134.0057 776550.2 20
  135.0135 9413148 243
  137.0166 118921.7 3
  138.9669 329025.5 8
  139.9747 2718378.8 70
  140.9699 659987.9 17
  165.9778 912541 23
  166.9856 5244152.5 135
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo