ACCESSION: MSBNK-BAFG-CSL2311094302
RECORD_TITLE: 2-(Ethylthio)benzothiazole; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2-(Ethylthio)benzothiazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₉H₉NS₂
CH$EXACT_MASS: 195.0176
CH$SMILES: CCSc1sc2ccccc2n1
CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3
CH$LINK: CAS 2757-92-8
CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.742 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 196.0249
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-9000000000-df58d3d7b4ce2a6992b1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.0309 1.3 265
  51.0283 1.7 346
  64.0314 0.5 101
  65.0417 2.3 468
  68.9834 4.9 999
  77.0408 1.9 387
  80.053 0.6 122
  81.9885 1.5 305
  92.9815 0.8 163
  94.9971 0.4 81
  108.0028 0.9 183
  109.0109 0.4 81
//