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MassBank Record: ET080105

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: ET080105
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$SPLASH: splash10-000i-9300000000-2c98cb5ae007b707f520
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0811 C4H10N+ 1 72.0808 3.94
  74.0603 C3H8NO+ 1 74.06 3.91
  74.0966 C4H12N+ 1 74.0964 3.03
  79.0546 C6H7+ 1 79.0542 4.22
  84.081 C5H10N+ 1 84.0808 2.07
  86.0966 C5H12N+ 1 86.0964 2.26
  88.0759 C4H10NO+ 1 88.0757 1.93
  90.0915 C4H12NO+ 1 90.0913 1.44
  91.0543 C7H7+ 1 91.0542 1.03
  95.0494 C6H7O+ 1 95.0491 3.25
  103.0546 C8H7+ 1 103.0542 3.62
  105.07 C8H9+ 1 105.0699 1.65
  107.0732 C7H9N+ 1 107.073 2.14
  107.0858 C8H11+ 1 107.0855 2.83
  112.0758 C6H10NO+ 1 112.0757 1.25
  120.081 C8H10N+ 1 120.0808 1.78
  121.0646 C8H9O+ 1 121.0648 -1.83
  121.0886 C8H11N+ 1 121.0886 -0.01
  122.0966 C8H12N+ 1 122.0964 1.51
  123.0806 C8H11O+ 1 123.0804 1.13
  130.0865 C6H12NO2+ 1 130.0863 2.27
  132.0814 C9H10N+ 1 132.0808 4.65
  133.0765 C8H9N2+ 1 133.076 3.8
  134.0967 C9H12N+ 1 134.0964 1.82
  146.0965 C10H12N+ 1 146.0964 0.58
  147.0684 C9H9NO+ 1 147.0679 3.84
  148.076 C9H10NO+ 1 148.0757 1.75
  150.0915 C9H12NO+ 1 150.0913 0.8
  162.0916 C10H12NO+ 1 162.0913 1.35
  163.063 C9H9NO2+ 1 163.0628 1.17
  163.0996 C10H13NO+ 1 163.0992 2.85
  164.1075 C10H14NO+ 1 164.107 3.04
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.0656 4047666 78
  60.0448 4774661 92
  72.0811 1161172.1 22
  74.0603 3443212.8 66
  74.0966 455847 8
  79.0546 270927.8 5
  84.081 701585.6 13
  86.0966 51682268 999
  88.0759 14786347 285
  90.0915 179183.1 3
  91.0543 72676.5 1
  95.0494 69787.4 1
  103.0546 212976 4
  105.07 3171909.8 61
  107.0732 623077.3 12
  107.0858 144439.6 2
  112.0758 148718.8 2
  120.081 12338857 238
  121.0646 155813.5 3
  121.0886 442073.2 8
  122.0966 4158867.8 80
  123.0806 839188.8 16
  130.0865 164939.5 3
  132.0814 256935.7 4
  133.0765 274483.4 5
  134.0967 826068 15
  146.0965 183304.7 3
  147.0684 170362.3 3
  148.076 2250600.5 43
  150.0915 78111.7 1
  162.0916 134771.4 2
  163.063 140926.8 2
  163.0996 72486.9 1
  164.1075 1018480 19
//

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