MassBank Record: ET080103



 LID_251.1754_11.0; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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 //