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MassBank Record: ET080102

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)

ACCESSION: ET080102
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$SPLASH: splash10-0udi-2190000000-f16b6baba273d851f22f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.081 C4H10N+ 1 72.0808 3.67
  74.0966 C4H12N+ 1 74.0964 2.89
  86.0966 C5H12N+ 1 86.0964 1.67
  88.0757 C4H10NO+ 1 88.0757 0.56
  120.0805 C8H10N+ 1 120.0808 -2.38
  130.0865 C6H12NO2+ 1 130.0863 1.73
  148.0758 C9H10NO+ 1 148.0757 1.01
  164.1074 C10H14NO+ 1 164.107 2.56
  178.0867 C10H12NO2+ 1 178.0863 2.78
  223.1442 C12H19N2O2+ 1 223.1441 0.47
  251.1759 C14H23N2O2+ 1 251.1754 1.81
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.081 733086.9 6
  74.0966 433977.4 3
  86.0966 25636838 214
  88.0757 2383082.2 19
  120.0805 370693 3
  130.0865 17700598 147
  148.0758 1142965.2 9
  164.1074 1081028.4 9
  178.0867 146037.2 1
  223.1442 377109.5 3
  251.1759 119668376 999
//

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