ACCESSION: MSBNK-Athens_Univ-AU211401
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2114

CH$NAME: Lidocaine-N-Oxide
CH$NAME: Lidocaine N-oxide
CH$NAME: 2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂N₂O₂
CH$EXACT_MASS: 250.1681279
CH$SMILES: CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
CH$LINK: CAS 2903-45-9
CH$LINK: PUBCHEM CID:3036923
CH$LINK: INCHIKEY YDVXPJXUHRROBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2300816
CH$LINK: COMPTOX DTXSID30183274

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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 251.1754
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0udi-0090000000-0600d7831b0a4a06f68b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0851 C6H12NO2+ 1 130.0863 -8.86
  148.0745 C9H10NO+ 1 148.0757 -7.8
  164.1063 C10H14NO+ 1 164.107 -3.9
  251.1754 C14H23N2O2+ 1 251.1754 0.04
  252.1782 C13[13]CH23N2O2+ 1 252.1785 1.19
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  130.0851 22368 2
  148.0745 1848 2
  164.1063 2240 2
  251.1754 1008824 999
  252.1782 117740 117
//