MassBank Record: MSBNK-BAFG-CSL2311095784
ACCESSION: MSBNK-BAFG-CSL2311095784
RECORD_TITLE: Baclofen; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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: splash10-0udj-0900000000-9b2c1872d87a8776db13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
77.0409 16.8 94
115.0539 10.4 58
116.0619 9 50
125.0146 6.7 37
141.0004 34.3 193
143.0483 3.6 20
143.073 2.4 13
144.0564 22.6 127
151.031 177.4 999
154.0417 7.5 42
155.0255 8.4 47
158.0263 17.9 100
178.0414 13.8 77
179.0258 82.7 465
196.052 51.5 290
197.036 89.4 503
214.0623 37.7 212
//