ACCESSION: MSBNK-Antwerp_Univ-AN124505
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-917
AC$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 41092.58
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$SPLASH: splash10-014i-0900000000-df81e4e1257e4a0ce592
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9433 S2+ 1 63.9436 -4.23
  65.0388 C5H5+ 1 65.0386 3.52
  91.0419 C6H5N+ 1 91.0417 2.95
  96.0016 C5H4S+ 2 96.0028 -13.01
  103.0412 C7H5N+ 1 103.0417 -3.96
  108.0014 C6H4S+ 1 108.0028 -12.73
  109.0104 C6H5S+ 1 109.0106 -2.63
  122.0058 C6H4NS+ 1 122.0059 -0.52
  123.0139 C6H5NS+ 1 123.0137 1.27
  135.014 C7H5NS+ 1 135.0137 1.9
  139.9748 C6H4S2+ 1 139.9749 -0.95
  166.9857 C7H5NS2+ 1 166.9858 -0.4
  167.9901 C7H6NS2+ 1 167.9936 -20.85
  182.0094 C8H8NS2+ 1 182.0093 0.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.9433 448.1 18
  65.0388 446.3 18
  91.0419 2101.8 88
  96.0016 564.1 23
  103.0412 309.6 13
  108.0014 376.8 15
  109.0104 1853.5 78
  122.0058 246.8 10
  123.0139 2422.9 102
  135.014 2366.3 99
  139.9748 675.1 28
  166.9857 23650.4 999
  167.9901 815.1 34
  182.0094 1977.9 83
//