ACCESSION: MSBNK-Athens_Univ-AU211403
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QTOF; MS2; CE: 30 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 30 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: splash10-00di-0900000000-13eba539cfddeca4b5ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.063 C8H8N+ 1 118.0651 -17.85
119.0855 C9H11+ 1 119.0855 0.11
120.0799 C8H10N+ 1 120.0808 -7.16
121.0651 C8H9O+ 1 121.0648 2.56
121.0846 C7[13]CH10N+ 1 121.0839 5.78
122.0954 C8H12N+ 1 122.0964 -8.38
123.0796 C8H11O+ 1 123.0804 -6.64
123.0993 C3H13N3O2+ 1 123.1002 -7.3
130.0859 C6H12NO2+ 1 130.0863 -3.05
132.0798 C9H10N+ 1 132.0808 -7.61
134.095 C9H12N+ 1 134.0964 -10.34
135.0992 C4H13N3O2+ 2 135.1002 -7.95
144.0802 C10H10N+ 1 144.0808 -3.79
146.0963 C10H12N+ 1 146.0964 -0.91
147.0668 C9H9NO+ 1 147.0679 -7.3
148.0743 C9H10NO+ 1 148.0757 -9.39
149.0779 C8[13]CH10NO+ 1 149.0789 -6.71
150.0894 C9H12NO+ 1 150.0913 -13.01
160.0749 C10H10NO+ 1 160.0757 -4.66
160.1112 C11H14N+ 1 160.1121 -5.68
162.0907 C10H12NO+ 1 162.0913 -4.22
163.0615 C9H9NO2+ 1 163.0628 -7.72
163.0978 C10H13NO+ 1 163.0992 -8.25
164.1058 C10H14NO+ 1 164.107 -7
165.109 C9[13]CH14NO+ 1 165.1102 -7.27
178.0846 C10H12NO2+ 1 178.0863 -9.41
205.1336 C12H17N2O+ 1 205.1335 0.41
223.1445 C12H19N2O2+ 1 223.1441 1.97
233.1646 C14H21N2O+ 1 233.1648 -1.14
234.1707 C14H22N2O+ 1 234.1727 -8.34
251.1744 C14H23N2O2+ 1 251.1754 -3.92
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
118.063 416 10
119.0855 408 10
120.0799 39328 999
121.0651 436 11
121.0846 3276 83
122.0954 12364 314
123.0796 564 14
123.0993 1276 32
130.0859 1180 29
132.0798 908 23
134.095 3972 100
135.0992 448 11
144.0802 564 14
146.0963 1112 28
147.0668 1392 35
148.0743 15636 397
149.0779 1476 37
150.0894 1024 26
160.0749 336 8
160.1112 388 9
162.0907 1032 26
163.0615 1284 32
163.0978 1388 35
164.1058 9900 251
165.109 1096 27
178.0846 360 9
205.1336 896 22
223.1445 384 9
233.1646 1340 34
234.1707 372 9
251.1744 2088 53
//
