ACCESSION: MSBNK-Eawag_Additional_Specs-ET402101
RECORD_TITLE: FEN_p_320.2220_22.5; LC-ESI-QFT; MS2; CE: 30%; 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 4021

CH$NAME: FEN_p_320.2220_22.5
CH$NAME: Fenpropidin N-oxide -H2 +O2
CH$NAME: 1-(3-(4-(tert-butyl)phenyl)-2-methylpropyl)piperidine 1-oxide -H2 +O2
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₉H₂₉NO₃
CH$EXACT_MASS: 319.2147
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 23.452 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 320.222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33694848
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$SPLASH: splash10-0udi-0239000000-4bd0e6daff0c8aa5cbe5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  57.07 C4H9+ 1 57.0699 2.82
  72.0444 C3H6NO+ 1 72.0444 0.21
  74.06 C3H8NO+ 1 74.06 -1.1
  84.0445 C4H6NO+ 1 84.0444 1.43
  102.0549 C4H8NO2+ 1 102.055 -0.12
  163.1115 C11H15O+ 1 163.1117 -1.29
  189.1262 C13H17O+ NA 189.1274 -6.35
  219.1744 C15H23O+ 1 219.1743 0.12
  231.1741 C16H23O+ 1 231.1743 -1.22
  244.1697 C16H22NO+ 1 244.1696 0.47
  246.1485 C15H20NO2+ 1 246.1489 -1.64
  247.1691 C16H23O2+ 1 247.1693 -0.77
  290.2111 C18H28NO2+ 1 290.2115 -1.26
  302.2115 C19H28NO2+ 1 302.2115 0.11
  320.2221 C19H30NO3+ 1 320.222 0.13
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 1324511.5 70
  57.07 112668.6 6
  72.0444 57319.1 3
  74.06 200810 10
  84.0445 42730.1 2
  102.0549 7653410 409
  163.1115 105153.9 5
  189.1262 28734.7 1
  219.1744 9871082 527
  231.1741 40658.1 2
  244.1697 385616.1 20
  246.1485 121909.6 6
  247.1691 124492.9 6
  290.2111 340168.8 18
  302.2115 18691152 999
  320.2221 8027649 429
//