MassBank Record: MSBNK-BAFG-CSL2311094790
ACCESSION: MSBNK-BAFG-CSL2311094790
RECORD_TITLE: Levetiracetam acid; LC-ESI-QTOF; MS2; 50 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$NAME: Levetiracetam acid
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C8H13NO3
CH$EXACT_MASS: 171.0895
CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O
CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
CH$LINK: CAS
102849-49-0
CH$LINK: INCHIKEY
IODGAONBTQRGGG-LURJTMIESA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.699 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 172.0968
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-b1478f2051d73bcb0cbd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
42.0423 1 41
55.0583 0.9 37
56.0541 0.9 37
58.0693 5.1 212
68.0539 1.3 54
69.0368 24 999
70.0679 1.5 62
81.0713 0.5 20
83.0731 0.5 20
98.0608 0.6 24
98.0972 1.6 66
108.0807 0.5 20
126.0894 2.5 104
//