ACCESSION: MSBNK-Antwerp_Univ-AN124509
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-1399
AC$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 21425.79
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$SPLASH: splash10-066u-9600000000-b34d3b3fcd92eeace4f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0234 C5H3+ 1 63.0229 7.7
  63.9435 S2+ 1 63.9436 -1.47
  64.0312 C5H4+ 1 64.0308 7.58
  65.0386 C5H5+ 1 65.0386 0.01
  68.9799 C3HS+ 1 68.9793 7.53
  69.988 C3H2S+ 1 69.9872 11.4
  76.0308 C6H4+ 1 76.0308 1.04
  77.0395 C6H5+ 1 77.0386 11.75
  80.9805 C4HS+ 1 80.9793 14.28
  81.9869 C4H2S+ 1 81.9872 -3.61
  84.0041 C4H4S+ 1 84.0028 14.74
  91.0413 C6H5N+ 1 91.0417 -3.77
  94.9951 C5H3S+ 1 94.995 1.01
  96.0021 C5H4S+ 1 96.0028 -7.59
  106.9961 C6H3S+ 2 106.995 9.84
  108.0035 C6H4S+ 2 108.0028 6.56
  109.0102 C6H5S+ 1 109.0106 -3.72
  110.0089 C2H8NS2+ 1 110.0093 -3.5
  123.0129 C6H5NS+ 1 123.0137 -6.88
  135.0139 C7H5NS+ 1 135.0137 1.19
  140.9705 C5H3NS2+ 1 140.9701 2.19
  166.9847 C7H5NS2+ 1 166.9858 -6.49
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.0234 328.7 118
  63.9435 495.9 178
  64.0312 521.1 187
  65.0386 2780.9 999
  68.9799 716.7 257
  69.988 511.3 183
  76.0308 423.2 152
  77.0395 546.1 196
  80.9805 223.2 80
  81.9869 354.6 127
  84.0041 337.4 121
  91.0413 2211.2 794
  94.9951 327.2 117
  96.0021 1489.7 535
  106.9961 230.6 82
  108.0035 1014.8 364
  109.0102 2647.6 951
  110.0089 202 72
  123.0129 1328.1 477
  135.0139 1290.7 463
  140.9705 235.5 84
  166.9847 599.5 215
//