ACCESSION: MSBNK-Eawag-EQ327909
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0zi4-9300000000-f33aca1e12a1d86fe3da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.023 C4H3+ 1 51.0229 0.66
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.84
55.0179 C3H3O+ 1 55.0178 0.52
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 -0.1
60.0444 C2H6NO+ 1 60.0444 -0.34
63.0229 C5H3+ 1 63.0229 -0.26
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 0.73
67.0416 C4H5N+ 1 67.0417 -0.46
67.0542 C5H7+ 1 67.0542 -0.25
68.0494 C4H6N+ 1 68.0495 -0.67
74.0599 C3H8NO+ 1 74.06 -1.62
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 -0.14
81.0573 C5H7N+ 1 81.0573 0.12
86.0964 C5H12N+ 1 86.0964 -0.07
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 -0.57
91.0542 C7H7+ 1 91.0542 0.15
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.32
93.0699 C7H9+ 1 93.0699 -0.07
94.0413 C6H6O+ 1 94.0413 -0.6
94.0651 C6H8N+ 1 94.0651 -0.06
95.0491 C6H7O+ 1 95.0491 -0.01
96.0442 C5H6NO+ 1 96.0444 -1.56
102.0464 C8H6+ 1 102.0464 0.47
103.0542 C8H7+ 1 103.0542 -0.16
104.0495 C7H6N+ 1 104.0495 -0.05
105.0448 C6H5N2+ 1 105.0447 0.34
105.0574 C7H7N+ 1 105.0573 0.56
106.0651 C7H8N+ 1 106.0651 0.04
107.049 C7H7O+ 1 107.0491 -1.13
107.073 C7H9N+ 1 107.073 -0.01
109.0649 C7H9O+ 1 109.0648 0.72
110.0599 C6H8NO+ 1 110.06 -0.91
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.91
117.0573 C8H7N+ 1 117.0573 -0.26
118.0651 C8H8N+ 1 118.0651 -0.22
119.073 C8H9N+ 1 119.073 0.33
120.0808 C8H10N+ 1 120.0808 0.04
130.0652 C9H8N+ 1 130.0651 0.49
133.0522 C8H7NO+ 1 133.0522 -0.34
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
50.0151 3400483.8 214
51.023 13175682 829
52.0307 183667.2813 11
53.0386 6617019 416
54.0338 178315.5 11
55.0179 88452.8 5
56.0495 1898297.1 119
58.0651 4614502.5 290
60.0444 921313.5 57
63.0229 953649.8 60
65.0386 10047067 632
66.0464 648775.1 40
67.0416 414571 26
67.0542 144333.7 9
68.0494 101392.6 6
74.0599 449984.1 28
75.0229 160414.8281 10
77.0385 8677614 546
78.0464 2204397.8 138
79.0542 4794920.5 301
80.0494 2720235.5 171
81.0335 491084.7 30
81.0573 101796.6 6
86.0964 1317765 82
89.0386 2096935.6 132
90.0464 662771.2 41
91.0542 13930318 876
92.0494 904030.1 56
93.0573 1113744.9 70
93.0699 373055.2 23
94.0413 212233.1 13
94.0651 158272.3 9
95.0491 15869571 999
96.0442 406565.6 25
102.0464 585978.6 36
103.0542 2502885 157
104.0495 4816533 303
105.0448 8758050 551
105.0574 500742.2 31
106.0651 11531766 725
107.049 114162.2 7
107.073 1047741.6 65
109.0649 156920.5 9
110.0599 116661.7 7
115.0542 952223.4 59
116.0494 100678.2 6
117.0573 995075.6 62
118.0651 2387560 150
119.073 177969.6 11
120.0808 1253235.6 78
130.0652 1666819.9 104
133.0522 433840.5 27
//
