ACCESSION: MSBNK-UFZ-WANA0369237762PH
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-(Methylthio)benzothiazole
CH$NAME: 2-methylsulfanyl-1,3-benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NS₂
CH$EXACT_MASS: 181.001991224
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.788 min

MS$FOCUSED_ION: BASE_PEAK 182.0098
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7767739.5
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 3.11.2

PK$SPLASH: splash10-014i-0900000000-f5b97cb2a8609a18d5f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9434 S2+ 1 63.9436 -2.68
  78.9671 CH3S2+ 1 78.9671 0.61
  91.0417 C6H5N+ 1 91.0417 0.55
  103.0417 C7H5N+ 1 103.0417 0.84
  109.0108 C6H5S+ 1 109.0106 1.02
  123.0138 C6H5NS+ 1 123.0137 0.62
  124.0342 C7H8S+ 1 124.0341 0.35
  135.0139 C7H5NS+ 1 135.0137 1.08
  136.0217 C7H6NS+ 1 136.0215 1.19
  139.975 C6H4S2+ 1 139.9749 1
  149.0295 C8H7NS+ 1 149.0294 1.12
  150.0373 C8H8NS+ 1 150.0372 0.6
  165.9783 C7H4NS2+ 1 165.978 1.78
  166.986 C7H5NS2+ 1 166.9858 0.95
  182.0094 C8H8NS2+ 1 182.0093 0.73
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.9434 7067.7 3
  78.9671 2384.3 1
  91.0417 15886.7 8
  103.0417 3531.2 1
  109.0108 52276.4 27
  123.0138 30472.2 16
  124.0342 4175.2 2
  135.0139 101061.4 53
  136.0217 18501 9
  139.975 8914.2 4
  149.0295 4954.3 2
  150.0373 3876.1 2
  165.9783 6769.8 3
  166.986 1882840.9 999
  182.0094 466601.3 247
//