ACCESSION: MSBNK-Athens_Univ-AU121205
RECORD_TITLE: Lidocaine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1212

CH$NAME: Lidocaine
CH$NAME: 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂N₂O
CH$EXACT_MASS: 234.1732133
CH$SMILES: CCN(CC)CC(=O)NC1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
CH$LINK: CAS 137-58-6
CH$LINK: CHEBI 6456
CH$LINK: KEGG D00358
CH$LINK: PUBCHEM CID:3676
CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3548
CH$LINK: COMPTOX DTXSID1045166

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.409 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$FOCUSED_ION: BASE_PEAK 235.1804
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1805
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00lr-0900000000-ff5d361a12d8d9fb3452
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0553 C8H7N+ 1 117.0573 -17.07
  118.0635 C8H8N+ 1 118.0651 -13.79
  130.0654 C9H8N+ 1 130.0651 2.02
  131.0711 C9H9N+ 1 131.073 -14.3
  134.0956 C9H12N+ 1 134.0964 -6.19
  144.0797 C10H10N+ 1 144.0808 -7.29
  173.1063 C11H13N2+ 1 173.1073 -5.98
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  117.0553 628 939
  118.0635 496 741
  130.0654 596 891
  131.0711 332 496
  134.0956 668 999
  144.0797 516 771
  173.1063 484 723
//