ACCESSION: MSBNK-BAFG-CSL2311095791
RECORD_TITLE: Baclofen; LC-ESI-QTOF; MS2; 110 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$NAME: Baclofen
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₀H₁₂ClNO₂
CH$EXACT_MASS: 213.0557
CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1
CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
CH$LINK: CAS 1134-47-0
CH$LINK: INCHIKEY KPYSYYIEGFHWSV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 5.336 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 214.0629
MS$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$SPLASH: splash10-014r-9300000000-6ae8a3eb7e9be60ce9c7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  64.041 0.5 36
  65.0421 4.3 311
  72.9866 2.2 159
  74.0182 6.7 485
  75.0253 3.8 275
  76.0329 0.8 57
  77.0409 2.4 173
  85.0105 0.6 43
  86.0173 0.9 65
  87.0239 1 72
  88.0312 0.6 43
  89.0403 13.8 999
  90.0471 0.7 50
  91.0556 1.2 86
  98.9989 0.9 65
  102.0486 0.5 36
  113.0374 0.6 43
  114.0486 0.7 50
  115.0541 13.8 999
  117.059 0.4 28
//