ACCESSION: MSBNK-Athens_Univ-AU160507
RECORD_TITLE: Levetiracetam; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1605

CH$NAME: Levetiracetam
CH$NAME: LEVITIRACETAM
CH$NAME: (2R)-2-(2-oxopyrrolidin-1-yl)butanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄N₂O₂
CH$EXACT_MASS: 170.1055277
CH$SMILES: CC[C@H](C(=O)N)N1CCCC1=O
CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
CH$LINK: CAS 102767-28-2
CH$LINK: PUBCHEM CID:441341
CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N
CH$LINK: CHEMSPIDER 390096
CH$LINK: COMPTOX DTXSID10146044

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.080 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 326.0864
MS$FOCUSED_ION: PRECURSOR_M/Z 171.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0fb9-0900000000-d20e713fdffd6c506659
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0909 C7H12NO+ 1 126.0913 -3.37
  127.0941 C6[13]CH12NO+ 1 127.0952 -9.23
  154.0856 C8H12NO2+ 1 154.0863 -4.56
  155.0891 C7[13]CH12NO2+ 1 155.0902 -7.1
  156.091 C7H12N2O2+ 1 156.0893 10.56
  171.1119 C8H15N2O2+ 1 171.1128 -5.24
  172.1137 C7[13]CH15N2O2+ 1 172.1167 -17.62
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  126.0909 168652 999
  127.0941 10212 60
  154.0856 94964 562
  155.0891 6524 38
  156.091 860 5
  171.1119 11104 65
  172.1137 968 5
//