ACCESSION: MSBNK-Eawag_Additional_Specs-ET402801
RECORD_TITLE: LID_p_251.1752_13.6; LC-ESI-QFT; MS2; CE: 55%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4028
CH$NAME: LID_p_251.1752_13.6
CH$NAME: Lidocaine N-oxide
CH$NAME: 2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C14H22N2O2
CH$EXACT_MASS: 250.1681
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$LINK: PUBCHEM
CID:3036923
CH$LINK: INCHIKEY
YDVXPJXUHRROBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2300816
AC$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 55 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.865 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 270.2334
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 114820568
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000i-9200000000-71a7fc8c0e5a9f9dd7eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 2.23
58.0651 C3H8N+ 1 58.0651 0.13
60.0444 C2H6NO+ 1 60.0444 -0.31
72.0808 C4H10N+ 1 72.0808 -0.1
74.06 C3H8NO+ 1 74.06 -0.62
74.0964 C4H12N+ 1 74.0964 -0.53
84.0807 C5H10N+ 1 84.0808 -1
86.0964 C5H12N+ 1 86.0964 -0.49
88.0757 C4H10NO+ 1 88.0757 -0.27
90.0915 C4H12NO+ 1 90.0913 2.01
105.0699 C8H9+ 1 105.0699 -0.21
107.0731 C7H9N+ 1 107.073 1.16
112.0753 C6H10NO+ 1 112.0757 -3.42
120.0808 C8H10N+ 1 120.0808 0.08
121.0644 C8H9O+ 1 121.0648 -3.06
121.0889 C8H11N+ 1 121.0886 2.56
122.0964 C8H12N+ 1 122.0964 -0.24
123.0804 C8H11O+ 1 123.0804 0.02
130.086 C6H12NO2+ 1 130.0863 -2.09
132.0807 C9H10N+ 1 132.0808 -0.66
133.0759 C8H9N2+ 1 133.076 -0.83
134.0963 C9H12N+ 1 134.0964 -1.27
146.0959 C10H12N+ 1 146.0964 -3.61
147.0673 C9H9NO+ 1 147.0679 -4.02
148.0757 C9H10NO+ 1 148.0757 0.05
150.0911 C9H12NO+ 1 150.0913 -1.42
163.0617 C9H9NO2+ NA 163.0628 -6.65
163.0985 C10H13NO+ 1 163.0992 -3.99
164.107 C10H14NO+ 1 164.107 0.15
251.1753 C14H23N2O2+ 1 251.1754 -0.52
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0496 338806.7 5
58.0651 5510981.5 89
60.0444 4919687 80
72.0808 1375179.5 22
74.06 3831106.5 62
74.0964 676859.2 11
84.0807 619161.6 10
86.0964 61230572 999
88.0757 18360416 299
90.0915 245352.9 4
105.0699 2467155.5 40
107.0731 184773.1 3
112.0753 170646.2 2
120.0808 10591305 172
121.0644 203427.7 3
121.0889 670953.5 10
122.0964 4105401 66
123.0804 848480.4 13
130.086 448995 7
132.0807 213565.2 3
133.0759 440847.7 7
134.0963 934430.2 15
146.0959 125697.1 2
147.0673 115413.2 1
148.0757 2626102 42
150.0911 163752.1 2
163.0617 150404.7 2
163.0985 151888 2
164.107 1944820 31
251.1753 195827.5 3
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