ACCESSION: MSBNK-Eawag-EQ327904
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-000i-9200000000-c5a71094ef98de122709
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.64
58.0651 C3H8N+ 1 58.0651 -0.27
60.0444 C2H6NO+ 1 60.0444 -0.34
72.0807 C4H10N+ 1 72.0808 -0.77
73.0885 C4H11N+ 1 73.0886 -1.11
74.06 C3H8NO+ 1 74.06 -0.68
74.0964 C4H12N+ 1 74.0964 -0.75
79.0542 C6H7+ 1 79.0542 -0.72
84.0808 C5H10N+ 1 84.0808 0.05
86.0964 C5H12N+ 1 86.0964 -0.76
88.0756 C4H10NO+ 1 88.0757 -0.69
90.0914 C4H12NO+ 1 90.0913 0.77
91.0542 C7H7+ 1 91.0542 -0.84
93.0698 C7H9+ 1 93.0699 -0.5
103.0542 C8H7+ 1 103.0542 -0.06
105.0699 C8H9+ 1 105.0699 -0.16
106.0651 C7H8N+ 1 106.0651 -0.34
107.0729 C7H9N+ 1 107.073 -0.19
107.0856 C8H11+ 1 107.0855 0.4
112.0755 C6H10NO+ 1 112.0757 -1.43
119.0731 C8H9N+ 1 119.073 1.09
119.0856 C9H11+ 1 119.0855 0.87
120.0808 C8H10N+ 1 120.0808 -0.13
121.0648 C8H9O+ 1 121.0648 -0.18
121.0885 C8H11N+ 1 121.0886 -0.75
122.0964 C8H12N+ 1 122.0964 -0.54
123.0804 C8H11O+ 1 123.0804 -0.34
130.0862 C6H12NO2+ 1 130.0863 -0.58
132.0806 C9H10N+ 1 132.0808 -0.95
133.0759 C8H9N2+ 1 133.076 -0.71
134.0964 C9H12N+ 1 134.0964 -0.49
146.0965 C10H12N+ 1 146.0964 0.23
147.0678 C9H9NO+ 1 147.0679 -0.58
148.0756 C9H10NO+ 1 148.0757 -0.34
150.0913 C9H12NO+ 1 150.0913 -0.2
162.0913 C10H12NO+ 1 162.0913 -0.06
163.0627 C9H9NO2+ 1 163.0628 -0.67
163.0992 C10H13NO+ 1 163.0992 0.03
164.107 C10H14NO+ 1 164.107 -0.12
233.1649 C14H21N2O+ 1 233.1648 0.04
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
56.0494 2547944 5
58.0651 48379428 105
60.0444 46958544 102
72.0807 9616575 20
73.0885 494278.1 1
74.06 30496054 66
74.0964 4451854.5 9
79.0542 1985482.5 4
84.0808 6727870.5 14
86.0964 459820128 999
88.0756 133567264 290
90.0914 1763272.9 3
91.0542 516007.7 1
93.0698 526933.5 1
103.0542 1344414 2
105.0699 24986384 54
106.0651 612897.9 1
107.0729 3475539.5 7
107.0856 1132719.5 2
112.0755 1376546.4 2
119.0731 655340.4 1
119.0856 602539.2 1
120.0808 99393128 215
121.0648 959038.2 2
121.0885 4212454.5 9
122.0964 34526252 75
123.0804 5512493.5 11
130.0862 1240151.2 2
132.0806 1829330.2 3
133.0759 2535519.2 5
134.0964 6873241.5 14
146.0965 1378759.6 2
147.0678 1236397.1 2
148.0756 19661780 42
150.0913 958153.6 2
162.0913 869243.8 1
163.0627 1784421.4 3
163.0992 1032439.6 2
164.107 9937111 21
233.1649 610288.4 1
//
