ACCESSION: MSBNK-Athens_Univ-AU211402
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 20 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 251.1749
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-0690000000-dbb619155fc519f52bc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0799 C8H10N+ 1 120.0808 -7.6
121.0863 C7[13]CH10N+ 1 121.0847 13.08
122.0954 C8H12N+ 1 122.0964 -8.01
130.0851 C6H12NO2+ 1 130.0863 -8.86
132.0808 C9H10N+ 1 132.0808 0.25
134.0946 C9H12N+ 1 134.0964 -13.5
148.0747 C9H10NO+ 1 148.0757 -6.97
149.0777 C8[13]CH10NO+ 1 149.0789 -8.05
150.0909 C9H12NO+ 1 150.0913 -3.15
162.0902 C10H12NO+ 1 162.0913 -7.01
163.0619 C9H9NO2+ 1 163.0628 -5.2
163.0977 C10H13NO+ 1 163.0992 -9.19
164.1057 C10H14NO+ 1 164.107 -8.02
165.1085 C9[13]CH14NO+ 1 165.1102 -10.3
178.0848 C10H12NO2+ 1 178.0863 -7.92
180.1011 C10H14NO2+ 1 180.1019 -4.28
205.1323 C12H17N2O+ 1 205.1335 -6.22
223.1428 C12H19N2O2+ 1 223.1441 -6.01
233.1635 C14H21N2O+ 1 233.1648 -5.75
234.1673 C13[13]CH21N2O+ 1 234.168 -2.99
251.1749 C14H23N2O2+ 1 251.1754 -1.96
252.1782 C13[13]CH23N2O2+ 1 252.1785 1.19
253.1794 C12[13]C2H23N2O2+ 1 253.1811 -6.71
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
120.0799 15088 114
121.0863 1260 9
122.0954 5648 42
130.0851 25088 190
132.0808 800 6
134.0946 1640 12
148.0747 25472 193
149.0777 2320 17
150.0909 740 5
162.0902 1572 11
163.0619 1084 8
163.0977 4736 36
164.1057 25664 195
165.1085 3212 24
178.0848 2416 18
180.1011 752 5
205.1323 1204 9
223.1428 3536 26
233.1635 4424 33
234.1673 1288 9
251.1749 131260 999
252.1782 20064 153
253.1794 1992 15
//
