ACCESSION: MSBNK-Antwerp_Univ-AN124506
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1234
AC$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$FOCUSED_ION: BASE_PEAK 182.0094
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38119.84
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$SPLASH: splash10-014i-2900000000-772415c16bc40c261592
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.944 S2+ 1 63.9436 5.6
  64.031 C5H4+ 1 64.0308 3.67
  65.0388 C5H5+ 1 65.0386 4.07
  68.9777 C3HS+ 1 68.9793 -24.16
  76.0298 C6H4+ 1 76.0308 -12.97
  77.0387 C6H5+ 1 77.0386 1.04
  91.042 C6H5N+ 1 91.0417 4.12
  96.0031 C5H4S+ 1 96.0028 2.78
  101.9475 C2NS2+ 1 101.9467 8.42
  103.0414 C7H5N+ 1 103.0417 -2.71
  108.002 C6H4S+ 1 108.0028 -7.92
  109.0111 C6H5S+ 1 109.0106 4.13
  123.0136 C6H5NS+ 1 123.0137 -1.22
  135.0134 C7H5NS+ 1 135.0137 -2.15
  136.0203 C7H6NS+ 1 136.0215 -9
  139.9738 C6H4S2+ 1 139.9749 -7.59
  166.9858 C7H5NS2+ 1 166.9858 0.18
  182.0125 C8H8NS2+ 1 182.0093 17.76
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.944 952.3 52
  64.031 252 13
  65.0388 625 34
  68.9777 310.3 17
  76.0298 312.2 17
  77.0387 353.2 19
  91.042 2655.6 146
  96.0031 802.8 44
  101.9475 322.5 17
  103.0414 641.8 35
  108.002 229.3 12
  109.0111 2999 165
  123.0136 2964.4 163
  135.0134 1227.8 67
  136.0203 225.5 12
  139.9738 1005.9 55
  166.9858 18121.4 999
  182.0125 303.2 16
//