ACCESSION: MSBNK-Eawag-EA256414
RECORD_TITLE: Levetiracetam; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2564

CH$NAME: Levetiracetam
CH$NAME: (2R)-2-(2-ketopyrrolidino)butyramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄N₂O₂
CH$EXACT_MASS: 170.1055
CH$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$LINK: KEGG C07841
CH$LINK: PUBCHEM CID:441341
CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N
CH$LINK: CHEMSPIDER 390096
CH$LINK: COMPTOX DTXSID10146044

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 193.0951
MS$FOCUSED_ION: PRECURSOR_M/Z 171.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0udi-0900000000-4576e782d08537cb54d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0913 C7H12NO+ 1 126.0913 -0.48
  154.0862 C8H12NO2+ 1 154.0863 -0.23
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  126.0913 131678 413
  154.0862 318350.1 999
//