ACCESSION: MSBNK-Antwerp_Univ-AN124511
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1328
AC$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 17075.42
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$SPLASH: splash10-014i-9400000000-60b01f871040182ca4ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.016 C4H2+ 1 50.0151 17.85
  63.9426 S2+ 1 63.9436 -15.1
  64.0314 C5H4+ 1 64.0308 9.87
  65.0391 C5H5+ 1 65.0386 8.67
  68.9796 C3HS+ 1 68.9793 4.25
  69.9878 C3H2S+ 1 69.9872 9.34
  77.0385 C6H5+ 1 77.0386 -1.19
  81.9867 C4H2S+ 1 81.9872 -6.01
  91.0419 C6H5N+ 1 91.0417 2.47
  96.0024 C5H4S+ 1 96.0028 -3.93
  103.0404 C7H5N+ 1 103.0417 -11.93
  108.0018 C6H4S+ 1 108.0028 -9.91
  109.0109 C6H5S+ 1 109.0106 2.17
  122.0052 C6H4NS+ 1 122.0059 -5.37
  123.0134 C6H5NS+ 1 123.0137 -2.38
  135.0138 C7H5NS+ 1 135.0137 0.94
  166.9852 C7H5NS2+ 1 166.9858 -3.3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.016 240.9 68
  63.9426 564.7 161
  64.0314 744.9 213
  65.0391 3489.2 999
  68.9796 1182 338
  69.9878 362.1 103
  77.0385 612.8 175
  81.9867 481.6 137
  91.0419 734.7 210
  96.0024 1321.1 378
  103.0404 240.4 68
  108.0018 507.8 145
  109.0109 1697.2 485
  122.0052 381.1 109
  123.0134 864.9 247
  135.0138 825.3 236
  166.9852 276.9 79
//