ACCESSION: MSBNK-BAFG-CSL2311094786
RECORD_TITLE: Levetiracetam acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-016r-9200000000-c95ee12345fe46bf1b11
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  42.0426 1 21
  55.0607 1.7 36
  56.0539 1.8 38
  58.0709 8.7 185
  68.0527 1.9 40
  69.0379 46.8 999
  69.072 1.9 40
  70.0687 2.8 59
  81.0722 0.6 12
  83.0755 0.5 10
  83.087 0.7 14
  86.0622 0.7 14
  96.082 0.6 12
  98.0606 1.5 32
  98.0976 7.4 157
  108.0805 0.6 12
  126.0916 25.3 540
//