ACCESSION: MSBNK-Antwerp_Univ-AN124512
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 60eV; R=7000; [M+H]+
DATE: 2021.08.13
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1245
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2-(Methylthio)benzothiazole
CH$NAME: 2-methylsulfanyl-1,3-benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NS₂
CH$EXACT_MASS: 181.002
CH$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$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1074
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.560 min

MS$FOCUSED_ION: BASE_PEAK 182.0093
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17469.77
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 3.1.1

PK$SPLASH: splash10-014i-9200000000-3fc3aff39da2e8f448ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.21
  57.9874 C2H2S+ 1 57.9872 4.34
  63.023 C5H3+ 1 63.0229 1.59
  63.9446 S2+ 1 63.9436 15.58
  64.0307 C5H4+ 1 64.0308 -1
  65.0391 C5H5+ 1 65.0386 7.99
  68.9795 C3HS+ 1 68.9793 2.39
  69.9875 C3H2S+ 1 69.9872 5.38
  76.0311 C6H4+ 1 76.0308 4.71
  77.0387 C6H5+ 1 77.0386 1.24
  79.0426 C5H5N+ 1 79.0417 12.32
  81.9871 C4H2S+ 1 81.9872 -1.18
  91.0423 C6H5N+ 1 91.0417 7.46
  92.9794 C5HS+ 1 92.9793 0.55
  94.995 C5H3S+ 1 94.995 0.02
  96.0034 C5H4S+ 1 96.0028 5.68
  101.9478 C2NS2+ 1 101.9467 10.65
  108.0027 C6H4S+ 1 108.0028 -1.25
  109.0109 C6H5S+ 1 109.0106 2.01
  122.0062 C6H4NS+ 2 122.0059 2.74
  123.0129 C6H5NS+ 1 123.0137 -6.77
  135.0131 C7H5NS+ 1 135.0137 -4.39
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.023 240.9 63
  57.9874 252.3 66
  63.023 500.3 131
  63.9446 327 86
  64.0307 455 119
  65.0391 3796.3 999
  68.9795 1010.4 265
  69.9875 607 159
  76.0311 485.8 127
  77.0387 784.3 206
  79.0426 343.5 90
  81.9871 502.6 132
  91.0423 521 137
  92.9794 312.3 82
  94.995 616.8 162
  96.0034 924.1 243
  101.9478 280.6 73
  108.0027 793.5 208
  109.0109 1342.5 353
  122.0062 310 81
  123.0129 267.3 70
  135.0131 430.1 113
//