ACCESSION: MSBNK-Antwerp_Univ-AN124507
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1301
AC$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 5.564 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 25105.88
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$SPLASH: splash10-066r-3900000000-f1a5d8512c6e1bb0d3e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9438 S2+ 1 63.9436 2.96
  64.0301 C5H4+ 1 64.0308 -10.02
  65.0389 C5H5+ 1 65.0386 5.01
  68.9801 C3HS+ 1 68.9793 11.37
  70.9962 C3H3S+ 1 70.995 16.25
  77.0394 C6H5+ 1 77.0386 10.16
  91.0414 C6H5N+ 1 91.0417 -3.03
  96.0037 C5H4S+ 1 96.0028 9.54
  103.0404 C7H5N+ 1 103.0417 -11.81
  108.0027 C6H4S+ 1 108.0028 -1.08
  109.0103 C6H5S+ 1 109.0106 -2.93
  122.0057 C6H4NS+ 1 122.0059 -1.56
  123.013 C6H5NS+ 1 123.0137 -6.15
  135.0138 C7H5NS+ 1 135.0137 0.22
  139.9753 C6H4S2+ 1 139.9749 3.18
  166.9859 C7H5NS2+ 1 166.9858 0.61
  182.0079 C8H8NS2+ 1 182.0093 -7.4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.9438 444.6 69
  64.0301 404 62
  65.0389 705.1 109
  68.9801 306.4 47
  70.9962 291.2 45
  77.0394 267.4 41
  91.0414 2242.6 349
  96.0037 1114.3 173
  103.0404 300.4 46
  108.0027 962.9 150
  109.0103 3647.8 568
  122.0057 441.2 68
  123.013 2674.5 416
  135.0138 968.6 150
  139.9753 434.4 67
  166.9859 6410.4 999
  182.0079 334.4 52
//