ACCESSION: MSBNK-Eawag-EQ327907
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0abi-9500000000-b70308a08de31d7abfca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.05
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.16
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 0.07
60.0444 C2H6NO+ 1 60.0444 0
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 0.28
67.0542 C5H7+ 1 67.0542 -0.55
68.0495 C4H6N+ 1 68.0495 0.21
72.0808 C4H10N+ 1 72.0808 -0.08
74.06 C3H8NO+ 1 74.06 -0.54
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.44
81.0336 C5H5O+ 1 81.0335 1.1
81.0573 C5H7N+ 1 81.0573 0.36
84.0808 C5H10N+ 1 84.0808 0.17
86.0964 C5H12N+ 1 86.0964 -0.3
88.0757 C4H10NO+ 1 88.0757 0
89.0385 C7H5+ 1 89.0386 -0.75
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.16
92.0621 C7H8+ 1 92.0621 0.74
93.0572 C6H7N+ 1 93.0573 -0.54
93.0699 C7H9+ 1 93.0699 0.36
94.0652 C6H8N+ 1 94.0651 0.36
95.0491 C6H7O+ 1 95.0491 -0.01
102.0465 C8H6+ 1 102.0464 0.77
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.53
104.0619 C8H8+ 1 104.0621 -1.75
105.0447 C6H5N2+ 1 105.0447 0.05
105.0573 C7H7N+ 1 105.0573 -0.01
105.0699 C8H9+ 1 105.0699 0.13
106.0651 C7H8N+ 1 106.0651 -0.05
107.0729 C7H9N+ 1 107.073 -0.1
109.0648 C7H9O+ 1 109.0648 0.45
110.0601 C6H8NO+ 1 110.06 0.09
115.0542 C9H7+ 1 115.0542 -0.41
117.0574 C8H7N+ 1 117.0573 0.59
117.0699 C9H9+ 1 117.0699 0.03
118.0651 C8H8N+ 1 118.0651 -0.13
119.0491 C8H7O+ 1 119.0491 -0.51
119.0605 C7H7N2+ 1 119.0604 1.14
119.073 C8H9N+ 1 119.073 0.33
119.0858 C9H11+ 1 119.0855 1.96
120.0808 C8H10N+ 1 120.0808 0.2
121.0649 C8H9O+ 1 121.0648 0.48
121.0887 C8H11N+ 1 121.0886 0.41
122.0963 C8H12N+ 1 122.0964 -0.7
130.0652 C9H8N+ 1 130.0651 0.49
131.073 C9H9N+ 1 131.073 0.38
132.0809 C9H10N+ 1 132.0808 0.64
133.0521 C8H7NO+ 1 133.0522 -0.57
134.0601 C8H8NO+ 1 134.06 0.3
134.0965 C9H12N+ 1 134.0964 0.18
144.0808 C10H10N+ 1 144.0808 0.45
146.0601 C9H8NO+ 1 146.06 0.75
146.0963 C10H12N+ 1 146.0964 -0.66
148.0756 C9H10NO+ 1 148.0757 -0.34
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
50.0151 616082.1 10
51.023 1638026.9 28
53.0386 3503072.2 61
54.0339 144866.2 2
55.0179 155476.3 2
56.0495 3615442 63
58.0651 44239432 779
60.0444 19740832 347
65.0386 3845189 67
66.0464 126684.4 2
67.0542 551049 9
68.0495 135050.9 2
72.0808 944832.2 16
74.06 7062034.5 124
77.0385 5798744 102
78.0464 790322.8 13
79.0542 12988852 228
80.0494 1668779 29
81.0336 490494.5 8
81.0573 118646.3 2
84.0808 219718.1 3
86.0964 56693012 999
88.0757 2477455.8 43
89.0385 105365 1
90.0464 173356.5 3
91.0542 14803819 260
92.0495 2339176 41
92.0621 672689.3 11
93.0572 1133353.2 19
93.0699 6282379.5 110
94.0652 981257.7 17
95.0491 12727374 224
102.0465 509971.2 8
103.0542 11055416 194
104.0494 1359243.6 23
104.0619 135727.6 2
105.0447 7024685.5 123
105.0573 1229786.2 21
105.0699 8289114.5 146
106.0651 12506237 220
107.0729 16240445 286
109.0648 176097.4 3
110.0601 1721912.2 30
115.0542 836410.3 14
117.0574 862720.7 15
117.0699 192591.4 3
118.0651 4518635 79
119.0491 1091104.8 19
119.0605 195241.3 3
119.073 1887534.1 33
119.0858 170051.5 2
120.0808 45283016 797
121.0649 106567.4 1
121.0887 420585.8 7
122.0963 1074005.1 18
130.0652 1147867.1 20
131.073 1170640.8 20
132.0809 102712.7 1
133.0521 3255436 57
134.0601 473350.6 8
134.0965 1121274 19
144.0808 502044.2 8
146.0601 213527.3 3
146.0963 105214.5 1
148.0756 751787.8 13
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