ACCESSION: MSBNK-Athens_Univ-AU211404
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 5.3 min
AC$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 251.1752
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-adf6784ff580ddf94f05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C9H7+ 1 115.0542 -2.89
117.0572 C8H7N+ 1 117.0573 -0.5
118.0647 C8H8N+ 1 118.0651 -3.2
119.0724 C8H9N+ 1 119.073 -4.81
119.0846 C9H11+ 1 119.0855 -7.92
120.08 C8H10N+ 1 120.0808 -6.34
121.0642 C8H9O+ 1 121.0648 -4.9
121.0846 C7[13]CH10N+ 1 121.0839 5.78
122.0955 C8H12N+ 1 122.0964 -7.78
123.0993 C3H13N3O2+ 1 123.1002 -7.25
130.0653 C9H8N+ 1 130.0651 1.05
131.0715 C9H9N+ 1 131.073 -11.26
132.0793 C9H10N+ 1 132.0808 -11.12
133.0521 C8H7NO+ 1 133.0522 -1.09
134.0583 C8H8NO+ 1 134.06 -13.17
134.0956 C9H12N+ 1 134.0964 -6.11
135.0985 C4H13N3O2+ 1 135.1002 -12.55
144.0787 C10H10N+ 1 144.0808 -14.51
146.0949 C10H12N+ 1 146.0964 -10.13
147.0667 C9H9NO+ 1 147.0679 -7.67
148.0747 C9H10NO+ 1 148.0757 -6.39
148.1105 C10H14N+ 1 148.1121 -10.37
149.0779 C8[13]CH10NO+ 1 149.0789 -6.71
150.0907 C9H12NO+ 1 150.0913 -4.04
163.0621 C9H9NO2+ 1 163.0628 -4.09
164.1059 C10H14NO+ 1 164.107 -6.36
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
115.0539 332 8
117.0572 468 12
118.0647 1432 37
119.0724 548 14
119.0846 320 8
120.08 37848 999
121.0642 312 8
121.0846 3772 99
122.0955 6644 175
123.0993 760 20
130.0653 300 7
131.0715 708 18
132.0793 544 14
133.0521 924 24
134.0583 464 12
134.0956 5028 132
135.0985 468 12
144.0787 480 12
146.0949 1392 36
147.0667 1380 36
148.0747 6960 183
148.1105 508 13
149.0779 844 22
150.0907 448 11
163.0621 656 17
164.1059 1128 29
//
