ACCESSION: MSBNK-Eawag-EQ327902
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3279
CH$NAME: Lidocaine-N-Oxide
CH$NAME: Lignocaine 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: 250.16813
CH$SMILES: CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-]
CH$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: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0f79-9340000000-e83165defac6bf83bed6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.61
60.0443 C2H6NO+ 1 60.0444 -0.84
72.0807 C4H10N+ 1 72.0808 -0.91
73.0885 C4H11N+ 1 73.0886 -1.38
74.0599 C3H8NO+ 1 74.06 -1.49
74.0964 C4H12N+ 1 74.0964 -0.89
84.0806 C5H10N+ 1 84.0808 -1.61
86.0963 C5H12N+ 1 86.0964 -1.11
88.0756 C4H10NO+ 1 88.0757 -1.03
90.0913 C4H12NO+ 1 90.0913 -0.45
105.0697 C8H9+ 1 105.0699 -1.59
112.0756 C6H10NO+ 1 112.0757 -1.25
120.0807 C8H10N+ 1 120.0808 -0.8
121.0885 C8H11N+ 1 121.0886 -1.08
122.0963 C8H12N+ 1 122.0964 -0.78
123.0804 C8H11O+ 1 123.0804 -0.01
130.0862 C6H12NO2+ 1 130.0863 -0.35
132.0806 C9H10N+ 1 132.0808 -1.33
133.0757 C8H9N2+ 1 133.076 -2.44
134.0963 C9H12N+ 1 134.0964 -0.79
148.0756 C9H10NO+ 1 148.0757 -0.75
162.0913 C10H12NO+ 1 162.0913 -0.56
163.099 C10H13NO+ 1 163.0992 -0.95
164.107 C10H14NO+ 1 164.107 -0.19
178.0861 C10H12NO2+ 1 178.0863 -0.98
179.0941 C10H13NO2+ 1 179.0941 -0.17
180.1017 C10H14NO2+ 1 180.1019 -1.25
223.144 C12H19N2O2+ 1 223.1441 -0.6
233.1649 C14H21N2O+ 1 233.1648 0.04
251.1752 C14H23N2O2+ 1 251.1754 -0.73
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
58.0651 18107146 33
60.0443 2286450.5 4
72.0807 17366758 31
73.0885 3499983.2 6
74.0599 11349092 20
74.0964 8727598 16
84.0806 1499640 2
86.0963 543646080 999
88.0756 70828632 130
90.0913 872162.1 1
105.0697 1078482 1
112.0756 973578.3 1
120.0807 10180321 18
121.0885 873706.5 1
122.0963 3565223.5 6
123.0804 771568.4 1
130.0862 172366864 316
132.0806 563057 1
133.0757 642613.4 1
134.0963 545843.6 1
148.0756 29469680 54
162.0913 966053.1 1
163.099 4957883.5 9
164.107 28412168 52
178.0861 3792239 6
179.0941 751146.2 1
180.1017 658542.5 1
223.144 6912048 12
233.1649 6295815.5 11
251.1752 351102432 645
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