ACCESSION: MSBNK-Antwerp_Univ-AN124504
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1401
AC$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 41131.75
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$SPLASH: splash10-014i-0900000000-aae4c886b1d7ae9146b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0299 C4H4+ 1 52.0308 -16.49
  63.9437 S2+ 1 63.9436 2.39
  79.053 C6H7+ 1 79.0542 -16.12
  91.0411 C6H5N+ 1 91.0417 -5.85
  103.0406 C7H5N+ 1 103.0417 -10.55
  109.011 C6H5S+ 1 109.0106 3.32
  123.0128 C6H5NS+ 1 123.0137 -7.85
  135.0131 C7H5NS+ 1 135.0137 -4.46
  136.0232 C7H6NS+ 1 136.0215 11.85
  139.9749 C6H4S2+ 1 139.9749 -0.21
  166.9857 C7H5NS2+ 1 166.9858 -0.78
  182.0093 C8H8NS2+ 1 182.0093 0.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  52.0299 201 8
  63.9437 250.9 10
  79.053 215.5 8
  91.0411 504.9 20
  103.0406 277.7 11
  109.011 785.6 31
  123.0128 1073.6 43
  135.0131 1590.2 63
  136.0232 219.5 8
  139.9749 440.9 17
  166.9857 24931.6 999
  182.0093 6338.2 253
//