ACCESSION: MSBNK-Eawag-EQ327906
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-9400000000-8d7bbcdd9583d33fa613
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.31
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.1
60.0444 C2H6NO+ 1 60.0444 -0.17
65.0385 C5H5+ 1 65.0386 -1.33
67.0542 C5H7+ 1 67.0542 0.2
72.0807 C4H10N+ 1 72.0808 -0.77
74.06 C3H8NO+ 1 74.06 -0.68
77.0385 C6H5+ 1 77.0386 -0.86
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -1.07
84.0808 C5H10N+ 1 84.0808 -0.19
86.0964 C5H12N+ 1 86.0964 -0.65
88.0757 C4H10NO+ 1 88.0757 -0.34
90.0913 C4H12NO+ 1 90.0913 -0.45
91.0542 C7H7+ 1 91.0542 -0.07
92.0493 C6H6N+ 1 92.0495 -2.45
93.0573 C6H7N+ 1 93.0573 0.32
93.0699 C7H9+ 1 93.0699 0.14
94.0651 C6H8N+ 1 94.0651 -0.7
95.0491 C6H7O+ 1 95.0491 -0.33
103.0542 C8H7+ 1 103.0542 -0.45
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0699 C8H9+ 1 105.0699 -0.06
106.0651 C7H8N+ 1 106.0651 -0.05
107.0729 C7H9N+ 1 107.073 -0.19
107.0854 C8H11+ 1 107.0855 -1.09
109.0648 C7H9O+ 1 109.0648 -0.38
110.0601 C6H8NO+ 1 110.06 0.09
115.0542 C9H7+ 1 115.0542 -0.06
117.0572 C8H7N+ 1 117.0573 -0.52
117.0698 C9H9+ 1 117.0699 -1
118.065 C8H8N+ 1 118.0651 -1.32
119.0491 C8H7O+ 1 119.0491 -0.09
119.073 C8H9N+ 1 119.073 0.08
119.0855 C9H11+ 1 119.0855 -0.14
120.0808 C8H10N+ 1 120.0808 -0.05
121.0649 C8H9O+ 1 121.0648 0.98
121.0885 C8H11N+ 1 121.0886 -0.42
122.0964 C8H12N+ 1 122.0964 -0.21
123.0804 C8H11O+ 1 123.0804 -0.5
130.0652 C9H8N+ 1 130.0651 0.73
131.0729 C9H9N+ 1 131.073 -0.01
132.0807 C9H10N+ 1 132.0808 -0.19
133.0522 C8H7NO+ 1 133.0522 0.11
133.076 C8H9N2+ 1 133.076 -0.26
134.0598 C8H8NO+ 1 134.06 -1.64
134.0964 C9H12N+ 1 134.0964 -0.12
144.0807 C10H10N+ 1 144.0808 -0.53
146.0965 C10H12N+ 1 146.0964 0.58
147.0678 C9H9NO+ 1 147.0679 -0.31
148.0756 C9H10NO+ 1 148.0757 -0.27
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0386 953487.6 4
56.0495 4517451 21
58.0651 66474952 317
60.0444 57117164 273
65.0385 588801.9 2
67.0542 261229.5 1
72.0807 3052035 14
74.06 17438338 83
77.0385 2234051.2 10
79.0542 10596694 50
80.0494 485546.8 2
84.0808 2492200.8 11
86.0964 208883408 999
88.0757 26857012 128
90.0913 480345 2
91.0542 5441025.5 26
92.0493 895426.6 4
93.0573 261093.1 1
93.0699 4060486.8 19
94.0651 509116.5 2
95.0491 4487612 21
103.0542 8019279 38
105.0447 2902110.2 13
105.0699 20914704 100
106.0651 4834432 23
107.0729 20517710 98
107.0854 1580839.1 7
109.0648 415708 1
110.0601 778204.2 3
115.0542 643994.4 3
117.0572 907304.6 4
117.0698 712586.2 3
118.065 1300287 6
119.0491 487531.4 2
119.073 2239946.8 10
119.0855 689717 3
120.0808 105610152 505
121.0649 398754.2 1
121.0885 2803408.8 13
122.0964 13448645 64
123.0804 1062125.1 5
130.0652 434888.8 2
131.0729 727198.8 3
132.0807 541438.7 2
133.0522 1419571 6
133.076 553770.5 2
134.0598 845355.5 4
134.0964 4473193 21
144.0807 581129.6 2
146.0965 841617.1 4
147.0678 857504.1 4
148.0756 5300071.5 25
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