ACCESSION: MSBNK-Eawag-EQ327903
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QFT; MS2; CE: 45; 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 45 (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-a88c86c58e86822592f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
58.0651 C3H8N+ 1 58.0651 -0.27
60.0444 C2H6NO+ 1 60.0444 -0.34
72.0807 C4H10N+ 1 72.0808 -0.5
73.0885 C4H11N+ 1 73.0886 -1.52
74.06 C3H8NO+ 1 74.06 -0.68
74.0964 C4H12N+ 1 74.0964 -0.75
84.0807 C5H10N+ 1 84.0808 -0.31
86.0964 C5H12N+ 1 86.0964 -0.76
88.0756 C4H10NO+ 1 88.0757 -0.69
90.0915 C4H12NO+ 1 90.0913 1.33
105.0699 C8H9+ 1 105.0699 -0.25
112.0755 C6H10NO+ 1 112.0757 -1.7
120.0808 C8H10N+ 1 120.0808 -0.13
121.0648 C8H9O+ 1 121.0648 -0.01
121.0885 C8H11N+ 1 121.0886 -0.67
122.0964 C8H12N+ 1 122.0964 -0.46
123.0804 C8H11O+ 1 123.0804 -0.42
130.0863 C6H12NO2+ 1 130.0863 0.04
132.0808 C9H10N+ 1 132.0808 0.49
133.0759 C8H9N2+ 1 133.076 -0.71
134.0964 C9H12N+ 1 134.0964 -0.34
146.0964 C10H12N+ 1 146.0964 -0.38
147.0678 C9H9NO+ 1 147.0679 -0.72
148.0756 C9H10NO+ 1 148.0757 -0.34
150.0914 C9H12NO+ 1 150.0913 0.33
162.0913 C10H12NO+ 1 162.0913 0
163.0629 C9H9NO2+ 1 163.0628 0.55
163.0991 C10H13NO+ 1 163.0992 -0.71
164.107 C10H14NO+ 1 164.107 0
178.0862 C10H12NO2+ 1 178.0863 -0.53
205.133 C12H17N2O+ 1 205.1335 -2.58
223.144 C12H19N2O2+ 1 223.1441 -0.33
233.1649 C14H21N2O+ 1 233.1648 0.3
251.1753 C14H23N2O2+ 1 251.1754 -0.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0494 1186203.5 2
58.0651 34528256 60
60.0444 16095830 27
72.0807 17619644 30
73.0885 1731824.9 3
74.06 24374146 42
74.0964 7827337.5 13
84.0807 4625908.5 8
86.0964 574596928 999
88.0756 149489312 259
90.0915 1310722.1 2
105.0699 9922646 17
112.0755 2123225.5 3
120.0808 52331676 90
121.0648 1259895.2 2
121.0885 2963495.5 5
122.0964 18642874 32
123.0804 5003396.5 8
130.0863 24148280 41
132.0808 1131575.4 1
133.0759 2636448.8 4
134.0964 3904879.5 6
146.0964 1140374.5 1
147.0678 631465.4 1
148.0756 35318452 61
150.0914 669767.6 1
162.0913 2029372 3
163.0629 1768681.2 3
163.0991 5013595.5 8
164.107 30768384 53
178.0862 1894348.9 3
205.133 855985.4 1
223.144 1498092.4 2
233.1649 3514912.5 6
251.1753 16757892 29
//
