ACCESSION: MSBNK-Athens_Univ-AU211405
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$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: splash10-00di-0900000000-a8ad22c5add7678f55dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.29
117.056 C8H7N+ 1 117.0573 -11.25
118.0642 C8H8N+ 1 118.0651 -8.1
119.0713 C8H9N+ 1 119.073 -13.99
120.0802 C8H10N+ 1 120.0808 -4.81
121.0846 C7[13]CH10N+ 1 121.0839 5.78
122.0957 C8H12N+ 1 122.0964 -5.55
130.0646 C9H8N+ 1 130.0651 -3.78
131.0726 C9H9N+ 1 131.073 -2.52
132.0804 C9H10N+ 1 132.0808 -2.78
133.0515 C8H7NO+ 1 133.0522 -5.03
134.0584 C8H8NO+ 1 134.06 -12
134.0953 C9H12N+ 1 134.0964 -8.4
144.0803 C10H10N+ 1 144.0808 -3.58
146.059 C9H8NO+ 1 146.06 -7.28
146.0959 C10H12N+ 1 146.0964 -3.77
147.0663 C9H9NO+ 1 147.0679 -10.98
148.0744 C9H10NO+ 1 148.0757 -8.54
149.0779 C8[13]CH10NO+ 1 149.0789 -6.71
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
115.0534 604 23
117.056 448 17
118.0642 2020 79
119.0713 1032 40
120.0802 25312 999
121.0846 2724 107
122.0957 2220 87
130.0646 936 36
131.0726 856 33
132.0804 588 23
133.0515 2300 90
134.0584 592 23
134.0953 2084 82
144.0803 648 25
146.059 592 23
146.0959 420 16
147.0663 560 22
148.0744 3160 124
149.0779 556 21
//
