ACCESSION: MSBNK-UFZ-WANA036925AF82PH
RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-825d1cc69f7ea3df5942
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9435 S2+ 1 63.9436 -0.89
  91.0418 C6H5N+ 1 91.0417 2.06
  103.0419 C7H5N+ 1 103.0417 1.95
  108.003 C6H4S+ 1 108.0028 1.67
  109.0109 C6H5S+ 1 109.0106 2.14
  123.014 C6H5NS+ 1 123.0137 2.05
  124.0344 C7H8S+ 1 124.0341 2.32
  134.0065 C7H4NS+ 1 134.0059 4.16
  135.014 C7H5NS+ 1 135.0137 2.1
  136.0218 C7H6NS+ 1 136.0215 1.97
  139.9752 C6H4S2+ 1 139.9749 2.3
  149.0297 C8H7NS+ 1 149.0294 2.45
  150.0374 C8H8NS+ 1 150.0372 1.62
  165.9786 C7H4NS2+ 1 165.978 3.52
  166.9861 C7H5NS2+ 1 166.9858 1.95
  182.0096 C8H8NS2+ 1 182.0093 1.82
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  63.9435 13216.4 7
  91.0418 46027.1 25
  103.0419 15260.8 8
  108.003 6265.4 3
  109.0109 99788 54
  123.014 79269.5 43
  124.0344 3382.3 1
  134.0065 2341 1
  135.014 112717.5 61
  136.0218 13563.4 7
  139.9752 25174.9 13
  149.0297 3965.5 2
  150.0374 3135.2 1
  165.9786 5399.1 2
  166.9861 1829161.5 999
  182.0096 189199.4 103
//