ACCESSION: MSBNK-Eawag-EQ327905
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-9300000000-c2428d3f1d79ac48ee3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.1
60.0444 C2H6NO+ 1 60.0444 -0.17
72.0807 C4H10N+ 1 72.0808 -0.5
74.06 C3H8NO+ 1 74.06 -0.54
74.0964 C4H12N+ 1 74.0964 -0.89
77.0383 C6H5+ 1 77.0386 -3.33
79.0542 C6H7+ 1 79.0542 -0.84
84.0808 C5H10N+ 1 84.0808 -0.07
86.0964 C5H12N+ 1 86.0964 -0.65
88.0757 C4H10NO+ 1 88.0757 -0.34
90.0916 C4H12NO+ 1 90.0913 2.44
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.14
95.0491 C6H7O+ 1 95.0491 -0.43
103.0542 C8H7+ 1 103.0542 -0.16
105.0699 C8H9+ 1 105.0699 0.03
106.0651 C7H8N+ 1 106.0651 -0.62
107.0729 C7H9N+ 1 107.073 -0.29
107.0855 C8H11+ 1 107.0855 -0.62
112.0756 C6H10NO+ 1 112.0757 -1.25
117.0572 C8H7N+ 1 117.0573 -0.52
117.0699 C9H9+ 1 117.0699 0.03
118.0651 C8H8N+ 1 118.0651 -0.47
119.073 C8H9N+ 1 119.073 0.5
119.0854 C9H11+ 1 119.0855 -0.64
120.0808 C8H10N+ 1 120.0808 -0.05
121.0647 C8H9O+ 1 121.0648 -0.51
121.0885 C8H11N+ 1 121.0886 -0.5
122.0964 C8H12N+ 1 122.0964 -0.29
123.0804 C8H11O+ 1 123.0804 0.07
132.0807 C9H10N+ 1 132.0808 -0.72
133.052 C8H7NO+ 1 133.0522 -1.47
133.0759 C8H9N2+ 1 133.076 -1.16
134.06 C8H8NO+ 1 134.06 -0.52
134.0964 C9H12N+ 1 134.0964 -0.34
146.0965 C10H12N+ 1 146.0964 0.78
147.0678 C9H9NO+ 1 147.0679 -0.1
148.0756 C9H10NO+ 1 148.0757 -0.27
150.0914 C9H12NO+ 1 150.0913 0.6
163.0628 C9H9NO2+ 1 163.0628 -0.06
164.107 C10H14NO+ 1 164.107 0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
53.0386 546957.6 1
56.0495 3525265 10
58.0651 62984936 188
60.0444 64981732 194
72.0807 5104593.5 15
74.06 25827758 77
74.0964 1976710.2 5
77.0383 934584.6 2
79.0542 5684540.5 17
84.0808 4552101.5 13
86.0964 333009120 999
88.0757 69471464 208
90.0916 877877.1 2
91.0542 1958608 5
93.0699 2133990 6
95.0491 1658736.8 4
103.0542 4787638 14
105.0699 29175680 87
106.0651 2092410.2 6
107.0729 13144839 39
107.0855 1901878 5
112.0756 485197.2 1
117.0572 1095007.9 3
117.0699 707472.8 2
118.0651 674248.2 2
119.073 1333808.9 4
119.0854 867792.6 2
120.0808 119765456 359
121.0647 912077.8 2
121.0885 3696933.8 11
122.0964 27516900 82
123.0804 2868523.2 8
132.0807 897223.4 2
133.052 580074.9 1
133.0759 1042657.2 3
134.06 541464.2 1
134.0964 6037754.5 18
146.0965 1407869.9 4
147.0678 1832250.2 5
148.0756 9922352 29
150.0914 494609.8 1
163.0628 786925 2
164.107 1515324.1 4
//
