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MassBank Record: ET080101

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: ET080101
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$SPLASH: splash10-000i-9500000000-b453fec9c8a8368e6158
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.081 C4H10N+ 1 72.0808 2.7
  74.0603 C3H8NO+ 1 74.06 3.91
  79.0545 C6H7+ 1 79.0542 3.2
  84.081 C5H10N+ 1 84.0808 2.43
  86.0966 C5H12N+ 1 86.0964 2.6
  88.0759 C4H10NO+ 1 88.0757 2.38
  90.0917 C4H12NO+ 1 90.0913 3.66
  91.0544 C7H7+ 1 91.0542 1.79
  95.0493 C6H7O+ 1 95.0491 2.09
  103.0545 C8H7+ 1 103.0542 2.36
  105.0701 C8H9+ 1 105.0699 2.22
  106.0653 C7H8N+ 1 106.0651 1.93
  107.0732 C7H9N+ 1 107.073 2.33
  107.0856 C8H11+ 1 107.0855 1.06
  117.07 C9H9+ 1 117.0699 0.71
  119.0732 C8H9N+ 1 119.073 1.84
  119.0858 C9H11+ 1 119.0855 2.71
  120.081 C8H10N+ 1 120.0808 2.03
  121.0651 C8H9O+ 1 121.0648 2.22
  121.0889 C8H11N+ 1 121.0886 2.39
  122.0966 C8H12N+ 1 122.0964 1.75
  123.0806 C8H11O+ 1 123.0804 1.13
  134.0966 C9H12N+ 1 134.0964 1.37
  146.0966 C10H12N+ 1 146.0964 0.99
  148.0761 C9H10NO+ 1 148.0757 2.56
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0656 6354571 225
  60.0449 6084782 215
  72.081 374470 13
  74.0603 2298306.8 81
  79.0545 1426114 50
  84.081 324693.6 11
  86.0966 28150244 999
  88.0759 3142287.2 111
  90.0917 47954 1
  91.0544 962560.6 34
  93.0701 615568.375 21
  95.0493 1211531.9 42
  103.0545 1329735.8 47
  105.0448 334116.6563 11
  105.0701 3101393.5 110
  106.0653 767983.8 27
  107.0732 3106121.5 110
  107.0856 207673.7 7
  117.07 65966.6 2
  119.0732 290485.5 10
  119.0858 55486.6 1
  120.081 15433952 547
  121.0651 59033.8 2
  121.0889 326452.8 11
  122.0966 1731455.6 61
  123.0806 192917.7 6
  133.0525 359163.5938 12
  134.0966 515791.7 18
  146.0966 56587.9 2
  148.0761 745590.7 26
//

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