ACCESSION: MSBNK-Antwerp_Univ-AN124510
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-876
AC$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 14678.02
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$SPLASH: splash10-014i-9100000000-dfe51e9eba16b3d4f601
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0232 C5H3+ 1 63.0229 4.91
  65.0392 C5H5+ 1 65.0386 9.46
  68.98 C3HS+ 1 68.9793 9.97
  69.9875 C3H2S+ 1 69.9872 4.95
  76.0312 C6H4+ 1 76.0308 6.5
  77.0383 C6H5+ 1 77.0386 -3.47
  78.0334 C5H4N+ 1 78.0338 -5.82
  81.9868 C4H2S+ 1 81.9872 -4.3
  84.003 C4H4S+ 1 84.0028 1.9
  92.9795 C5HS+ 1 92.9793 2.07
  94.9954 C5H3S+ 1 94.995 4.58
  96.0036 C5H4S+ 1 96.0028 7.86
  101.9464 C2NS2+ 1 101.9467 -2.77
  108.0021 C6H4S+ 1 108.0028 -6.92
  109.0108 C6H5S+ 1 109.0106 1.14
  122.0039 C6H4NS+ 1 122.0059 -16.67
  123.0137 C6H5NS+ 1 123.0137 -0.48
  140.9687 C5H3NS2+ 1 140.9701 -10.54
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0232 805.7 268
  65.0392 2992.9 999
  68.98 2302.1 768
  69.9875 542.1 180
  76.0312 578.1 192
  77.0383 481.9 160
  78.0334 219.5 73
  81.9868 235 78
  84.003 246.1 82
  92.9795 263.3 87
  94.9954 312.1 104
  96.0036 562.4 187
  101.9464 201.6 67
  108.0021 616.3 205
  109.0108 508.6 169
  122.0039 237.8 79
  123.0137 262.3 87
  140.9687 218.6 72
//