ACCESSION: MSBNK-Eawag_Additional_Specs-ET402901
RECORD_TITLE: LID_p_265.1545_12.4; LC-ESI-QFT; MS2; CE: 50%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE Tentative structure (3)
COMMENT: UCHEM_ID 4029

CH$NAME: LID_p_265.1545_12.4
CH$NAME: Lidocaine N-oxide -H2 +O
CH$NAME: 2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethan-1-amine oxide -H2 +O
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₄H₂₀N₂O₃
CH$EXACT_MASS: 264.1474
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.421 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13332748
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 2.99.2

PK$SPLASH: splash10-000i-9100000000-100dcc7a4c0ee9754b08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.2
  58.0651 C3H8N+ 1 58.0651 -0.32
  60.0444 C2H6NO+ 1 60.0444 -0.58
  72.0807 C4H10N+ 1 72.0808 -0.75
  74.06 C3H8NO+ 1 74.06 -1.2
  74.0964 C4H12N+ 1 74.0964 -0.38
  84.0807 C5H10N+ 1 84.0808 -0.31
  85.0886 C5H11N+ 1 85.0886 0.09
  86.0964 C5H12N+ 1 86.0964 -0.7
  88.0756 C4H10NO+ 1 88.0757 -0.54
  90.0914 C4H12NO+ 1 90.0913 1.03
  91.0541 C7H7+ 1 91.0542 -1.7
  106.065 C7H8N+ 1 106.0651 -0.96
  107.0729 C7H9N+ 1 107.073 -0.28
  108.0806 C7H10N+ 1 108.0808 -1.37
  112.0757 C6H10NO+ 1 112.0757 0.39
  113.0835 C6H11NO+ 1 113.0835 -0.35
  122.06 C7H8NO+ 1 122.06 -0.08
  130.0863 C6H12NO2+ 1 130.0863 0.7
  134.0599 C8H8NO+ 1 134.06 -0.78
  135.0677 C8H9NO+ 1 135.0679 -1.45
  136.0756 C8H10NO+ 1 136.0757 -0.43
  146.0597 C9H8NO+ 1 146.06 -2.03
  148.0755 C9H10NO+ 1 148.0757 -1.24
  149.0836 C9H11NO+ 1 149.0835 0.62
  162.0548 C9H8NO2+ 1 162.055 -1.06
  176.0705 C10H10NO2+ 1 176.0706 -0.41
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0495 22160 2
  58.0651 561954.4 59
  60.0444 310695.7 32
  72.0807 204797.5 21
  74.06 326729.2 34
  74.0964 45019.9 4
  84.0807 66218.6 6
  85.0886 24882.1 2
  86.0964 9508064 999
  88.0756 1647698.8 173
  90.0914 18549.5 1
  91.0541 13330.7 1
  106.065 130533.7 13
  107.0729 446203.8 46
  108.0806 71807.4 7
  112.0757 67200.3 7
  113.0835 13937.2 1
  122.06 58454.5 6
  130.0863 91836.8 9
  134.0599 248074 26
  135.0677 206101 21
  136.0756 468808.1 49
  146.0597 31465.3 3
  148.0755 77626.8 8
  149.0836 43920.7 4
  162.0548 181692.8 19
  176.0705 140500.5 14
//