ACCESSION: MSBNK-UFZ-WANA0369213166PH
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0159-0900000000-726c82f50c6b562b618a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9668 CH3S2+ 1 78.9671 -3.25
  91.0417 C6H5N+ 1 91.0417 0.47
  109.0107 C6H5S+ 1 109.0106 0.53
  123.0137 C6H5NS+ 1 123.0137 0.06
  124.0342 C7H8S+ 1 124.0341 0.29
  135.0138 C7H5NS+ 1 135.0137 0.63
  136.0216 C7H6NS+ 1 136.0215 0.18
  149.0294 C8H7NS+ 1 149.0294 -0.11
  150.0374 C8H8NS+ 1 150.0372 1.62
  165.9784 C7H4NS2+ 1 165.978 2.88
  166.9859 C7H5NS2+ 1 166.9858 0.58
  182.0093 C8H8NS2+ 1 182.0093 0.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.9668 2372.7 1
  91.0417 2604.4 1
  109.0107 31155.7 17
  123.0137 6028.1 3
  124.0342 4304.6 2
  135.0138 90831.2 52
  136.0216 21581.6 12
  149.0294 4747.6 2
  150.0374 3527.5 2
  165.9784 5358.2 3
  166.9859 1742358.6 999
  182.0093 992402 569
//