ACCESSION: MSBNK-Eawag-EQ327908
RECORD_TITLE: Lidocaine-N-Oxide; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0a4i-9400000000-9df48e83602c25dfa58e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 0.26
53.0386 C4H5+ 1 53.0386 0.44
54.0338 C3H4N+ 1 54.0338 -0.47
55.0178 C3H3O+ 1 55.0178 -0.2
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 0.07
60.0444 C2H6NO+ 1 60.0444 -0.17
63.023 C5H3+ 1 63.0229 0.69
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 -0.33
67.0417 C4H5N+ 1 67.0417 0.29
67.0542 C5H7+ 1 67.0542 -1.14
72.0807 C4H10N+ 1 72.0808 -0.77
74.06 C3H8NO+ 1 74.06 -0.54
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -0.82
81.0334 C5H5O+ 1 81.0335 -1.13
81.0573 C5H7N+ 1 81.0573 -0.01
86.0964 C5H12N+ 1 86.0964 -0.42
88.0755 C4H10NO+ 1 88.0757 -2.05
89.0386 C7H5+ 1 89.0386 -0.07
90.0465 C7H6+ 1 90.0464 0.87
91.0542 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.05
92.062 C7H8+ 1 92.0621 -1
93.0573 C6H7N+ 1 93.0573 -0.11
93.0699 C7H9+ 1 93.0699 0.14
94.0415 C6H6O+ 1 94.0413 2.27
94.0651 C6H8N+ 1 94.0651 -0.59
95.0492 C6H7O+ 1 95.0491 0.2
96.0443 C5H6NO+ 1 96.0444 -0.63
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 0.03
104.0494 C7H6N+ 1 104.0495 -0.34
105.0447 C6H5N2+ 1 105.0447 0.24
105.0573 C7H7N+ 1 105.0573 -0.2
105.0699 C8H9+ 1 105.0699 -0.06
106.0651 C7H8N+ 1 106.0651 0.14
107.0492 C7H7O+ 1 107.0491 0.64
107.0729 C7H9N+ 1 107.073 -0.19
110.06 C6H8NO+ 1 110.06 -0.28
115.0543 C9H7+ 1 115.0542 0.38
116.0492 C8H6N+ 1 116.0495 -2.46
117.0572 C8H7N+ 1 117.0573 -0.52
118.0651 C8H8N+ 1 118.0651 -0.22
119.049 C8H7O+ 1 119.0491 -0.85
119.0604 C7H7N2+ 1 119.0604 0.3
119.073 C8H9N+ 1 119.073 0.25
120.0808 C8H10N+ 1 120.0808 0.2
130.0651 C9H8N+ 1 130.0651 0.03
131.0731 C9H9N+ 1 131.073 1.22
132.0808 C9H10N+ 1 132.0808 0.03
133.0521 C8H7NO+ 1 133.0522 -0.57
144.0807 C10H10N+ 1 144.0808 -0.25
146.06 C9H8NO+ 1 146.06 -0.34
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
50.0151 1461777.6 84
51.0229 5797697.5 335
53.0386 5409842 312
54.0338 145389.2 8
55.0178 102238.6 5
56.0495 2973187 171
58.0651 16351998 945
60.0444 4704263 272
63.023 187633.1 10
65.0386 8347020.5 482
66.0464 339903.6 19
67.0417 85217.2 4
67.0542 435385.5 25
72.0807 124188.2 7
74.06 2121699.5 122
77.0385 8950525 517
78.0464 1849802.2 106
79.0542 9670024 559
80.0494 2441665.5 141
81.0334 691843.4 40
81.0573 389136 22
86.0964 8948462 517
88.0755 135775.9 7
89.0386 815375.3 47
90.0465 816162.4 47
91.0542 16818244 972
92.0495 1678814.6 97
92.062 188859.4 10
93.0573 1233575.9 71
93.0699 2410454.5 139
94.0415 101896.5 5
94.0651 435334.1 25
95.0492 17272864 999
96.0443 149285.7 8
102.0464 588402.2 34
103.0542 7132333 412
104.0494 4030509.8 233
105.0447 9162546 529
105.0573 1075261.8 62
105.0699 2044293.5 118
106.0651 16582813 959
107.0492 388557.8 22
107.0729 5137907 297
110.06 762025.1 44
115.0543 1071748.9 61
116.0492 141549.8 8
117.0572 1232402.9 71
118.0651 3712282.2 214
119.049 132059.4 7
119.0604 403490.9 23
119.073 814244.6 47
120.0808 9384628 542
130.0651 1625649.2 94
131.0731 226998.9 13
132.0808 122623 7
133.0521 1703934.5 98
144.0807 137246 7
146.06 392873.3 22
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