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MassBank Record: MSBNK-Antwerp_Univ-AN124508

2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN124508
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1497
AC$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 27270.97
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$SPLASH: splash10-06di-5900000000-e4c283b87ecda9dcf563
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9435 S2+ 1 63.9436 -2.11
  64.0315 C5H4+ 1 64.0308 11.35
  65.0387 C5H5+ 1 65.0386 1.67
  68.9791 C3HS+ 1 68.9793 -3.16
  69.9877 C3H2S+ 1 69.9872 7
  76.0312 C6H4+ 1 76.0308 5.67
  77.0383 C6H5+ 1 77.0386 -3.99
  81.987 C4H2S+ 1 81.9872 -1.72
  91.0419 C6H5N+ 1 91.0417 2.8
  96.0029 C5H4S+ 1 96.0028 1.21
  108.0036 C6H4S+ 2 108.0028 7.13
  109.0104 C6H5S+ 1 109.0106 -2.26
  122.0067 C6H4NS+ 2 122.0059 6.58
  123.0137 C6H5NS+ 1 123.0137 0.21
  135.0127 C7H5NS+ 1 135.0137 -7.7
  139.9744 C6H4S2+ 1 139.9749 -3.37
  140.9709 C5H3NS2+ 1 140.9701 5.59
  166.9853 C7H5NS2+ 1 166.9858 -2.7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.9435 1067 278
  64.0315 985 257
  65.0387 2426.3 633
  68.9791 378.1 98
  69.9877 342.3 89
  76.0312 363 94
  77.0383 642.6 167
  81.987 603.7 157
  91.0419 1229.9 321
  96.0029 1303 340
  108.0036 1309.3 341
  109.0104 3218.8 840
  122.0067 486.6 127
  123.0137 3827.2 999
  135.0127 1294.3 337
  139.9744 1078.2 281
  140.9709 212.2 55
  166.9853 3586.1 936
//

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