ACCESSION: MSBNK-Eawag_Additional_Specs-ET080103
RECORD_TITLE: LID_251.1754_11.0; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 801
CH$NAME: LID_251.1754_11.0
CH$NAME: Lidocaine N-Oxide
CH$NAME: 2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C14H22N2O2
CH$EXACT_MASS: 250.1681
CH$SMILES: CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C
CH$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 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 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.1389
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$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-0f79-9340000000-b792eee5ba801ae2ebf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0811 C4H10N+ 1 72.0808 4.08
73.0889 C4H11N+ 1 73.0886 3.82
74.0602 C3H8NO+ 1 74.06 2.7
74.0967 C4H12N+ 1 74.0964 3.97
84.0811 C5H10N+ 1 84.0808 3.26
86.0966 C5H12N+ 1 86.0964 2.14
88.0759 C4H10NO+ 1 88.0757 1.81
90.0913 C4H12NO+ 1 90.0913 -0.34
105.0701 C8H9+ 1 105.0699 1.93
120.0809 C8H10N+ 1 120.0808 0.87
121.0888 C8H11N+ 1 121.0886 1.23
122.0966 C8H12N+ 1 122.0964 1.75
123.0805 C8H11O+ 1 123.0804 0.39
130.0865 C6H12NO2+ 1 130.0863 2.04
134.0968 C9H12N+ 1 134.0964 2.49
148.076 C9H10NO+ 1 148.0757 1.96
162.0914 C10H12NO+ 1 162.0913 0.43
163.0995 C10H13NO+ 1 163.0992 2.05
164.1074 C10H14NO+ 1 164.107 2.31
178.0865 C10H12NO2+ 1 178.0863 1.38
223.1446 C12H19N2O2+ 1 223.1441 2.27
233.1652 C14H21N2O+ 1 233.1648 1.72
251.1759 C14H23N2O2+ 1 251.1754 2.05
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.0656 1541914 23
72.0811 2042623.1 31
73.0889 159791.8 2
74.0602 1256810 19
74.0967 881500.9 13
84.0811 158331.9 2
86.0966 64347380 999
88.0759 9471047 147
90.0913 129433.5 2
105.0701 240447.3 3
120.0809 1695934.2 26
121.0888 67433.1 1
122.0966 669484.5 10
123.0805 194452.3 3
130.0865 16631073 258
134.0968 75807 1
148.076 3734567 57
162.0914 85537.9 1
163.0995 501802.6 7
164.1074 3731165.5 57
178.0865 466838.4 7
223.1446 622688.9 9
233.1652 653611.4 10
251.1759 38272092 594
//
