ACCESSION: MSBNK-Eawag-EQ364604
RECORD_TITLE: 2-(Methylsulfanyl)-1,3-benzothiazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3646

CH$NAME: 2-(Methylsulfanyl)-1,3-benzothiazole
CH$NAME: 2-(Methylthio)benzothiazole (2-Me-S-Benzothiazole)
CH$NAME: 2-Methylmercaptobenzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NS₂
CH$EXACT_MASS: 181.00199
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.0086
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0159-0900000000-5857925d57536bc9c725
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9433 S2+ 1 63.9436 -3.96
  91.0414 C6H5N+ 1 91.0417 -2.86
  109.0105 C6H5S+ 1 109.0106 -1.54
  123.0135 C6H5NS+ 1 123.0137 -1.56
  124.034 C7H8S+ 1 124.0341 -1.07
  135.0135 C7H5NS+ 1 135.0137 -1.64
  136.0214 C7H6NS+ 1 136.0215 -1.15
  149.0293 C8H7NS+ 1 149.0294 -0.68
  150.0368 C8H8NS+ 1 150.0372 -2.91
  165.9779 C7H4NS2+ 1 165.978 -0.47
  166.9855 C7H5NS2+ 1 166.9858 -1.45
  182.009 C8H8NS2+ 1 182.0093 -1.64
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.9433 245232.1 1
  91.0414 187809.8 1
  109.0105 2793048 16
  123.0135 552408.4 3
  124.034 561508.9 3
  135.0135 7079776.5 42
  136.0214 2098022.2 12
  149.0293 461885.6 2
  150.0368 382209.8 2
  165.9779 582447.4 3
  166.9855 166161744 999
  182.009 108466568 652
//