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MassBank Record: ET080104

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: ET080104
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$SPLASH: splash10-000i-9200000000-ae058d50a5c165d34602
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0811 C4H10N+ 1 72.0808 3.94
  74.0603 C3H8NO+ 1 74.06 3.78
  74.0967 C4H12N+ 1 74.0964 3.7
  84.081 C5H10N+ 1 84.0808 2.07
  86.0966 C5H12N+ 1 86.0964 2.37
  88.0758 C4H10NO+ 1 88.0757 1.7
  90.0915 C4H12NO+ 1 90.0913 1.55
  105.07 C8H9+ 1 105.0699 1.27
  107.0731 C7H9N+ 1 107.073 1.3
  112.0759 C6H10NO+ 1 112.0757 1.42
  120.081 C8H10N+ 1 120.0808 1.78
  121.0651 C8H9O+ 1 121.0648 2.3
  121.0887 C8H11N+ 1 121.0886 0.41
  122.0966 C8H12N+ 1 122.0964 1.43
  123.0806 C8H11O+ 1 123.0804 0.88
  130.0865 C6H12NO2+ 1 130.0863 2.19
  132.0811 C9H10N+ 1 132.0808 2.08
  133.0764 C8H9N2+ 1 133.076 3.12
  134.0967 C9H12N+ 1 134.0964 1.9
  146.0963 C10H12N+ 1 146.0964 -0.72
  148.076 C9H10NO+ 1 148.0757 1.96
  162.0917 C10H12NO+ 1 162.0913 2.03
  163.0627 C9H9NO2+ 1 163.0628 -0.74
  163.0993 C10H13NO+ 1 163.0992 1.07
  164.1074 C10H14NO+ 1 164.107 2.31
  178.0864 C10H12NO2+ 1 178.0863 0.59
  223.1443 C12H19N2O2+ 1 223.1441 1.06
  233.1653 C14H21N2O+ 1 233.1648 2.1
  251.1759 C14H23N2O2+ 1 251.1754 2.01
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  58.0656 3434031.5 46
  60.0449 2138154.75 29
  72.0811 1931505.4 26
  74.0603 3244750.2 44
  74.0967 978360.9 13
  84.081 579074.1 7
  86.0966 73250912 999
  88.0758 18708518 255
  90.0915 233558.2 3
  105.07 1463023 19
  107.0731 131886.5 1
  112.0759 285268.9 3
  120.081 7555475.5 103
  121.0651 155926 2
  121.0887 337000.1 4
  122.0966 2836688.8 38
  123.0806 948873.3 12
  130.0865 2602101.5 35
  132.0811 182520.8 2
  133.0764 279617.2 3
  134.0967 385563.9 5
  146.0963 143831.8 1
  148.076 4704416.5 64
  162.0917 190962.3 2
  163.0627 282032.8 3
  163.0993 652929.6 8
  164.1074 4049004.8 55
  178.0864 226800.4 3
  223.1443 152084.7 2
  233.1653 410325.7 5
  251.1759 1979057.6 26
//

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