ACCESSION: MSBNK-BAFG-CSL2311095782
RECORD_TITLE: Baclofen; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014r-9600000000-82f6c984aaf4e469d06c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  60.0057 0.5 16
  64.0347 0.6 19
  65.0427 5.4 179
  72.9862 1.8 59
  73.0094 0.4 13
  74.0178 5.4 179
  75.0256 4.8 159
  76.0329 1 33
  77.0412 4.7 156
  86.0192 0.9 29
  87.024 0.9 29
  88.0321 0.6 19
  89.0406 18.2 606
  90.0488 1.1 36
  91.0558 2.3 76
  99.0004 1.6 53
  102.0485 0.6 19
  113.0397 0.6 19
  114.0478 1.4 46
  115.0546 30 999
  116.0612 0.5 16
  117.0576 0.4 13
  118.0666 0.5 16
//