ACCESSION: MSBNK-Eawag_Additional_Specs-ET404401
RECORD_TITLE: VEN_p_278.1749_19.4; LC-ESI-QFT; MS2; CE: 45%; 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 4044

CH$NAME: VEN_p_278.1749_19.4
CH$NAME: N-desmethyl venlafaxine -H2 +O
CH$NAME: 1-(1-(4-methoxyphenyl)-2-(methylamino)ethyl)cyclohexan-1-ol -H2 +O
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₆H₂₃NO₃
CH$EXACT_MASS: 277.1678
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 11.592 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 130.159
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6772896
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$SPLASH: splash10-0002-9000000000-c47ad25e55f51c819953
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.03
  56.0495 C3H6N+ 1 56.0495 0.95
  58.0652 C3H8N+ 1 58.0651 0.46
  69.0699 C5H9+ 1 69.0699 0.04
  70.0652 C4H8N+ 1 70.0651 0.67
  84.0809 C5H10N+ 1 84.0808 1.32
  98.0965 C6H12N+ 1 98.0964 0.48
  110.0966 C7H12N+ 1 110.0964 1.73
  121.0649 C8H9O+ 1 121.0648 0.96
  125.12 C8H15N+ 1 125.1199 0.81
  131.0855 C10H11+ 1 131.0855 -0.41
  135.0441 C8H7O2+ 1 135.0441 0.51
  168.0651 C8H10NO3+ 1 168.0655 -2.53
  260.1648 C16H22NO2+ 1 260.1645 1.06
  278.1755 C16H24NO3+ 1 278.1751 1.66
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0542 28949 6
  56.0495 9617.8 2
  58.0652 1549409.6 373
  69.0699 20072.1 4
  70.0652 66714.4 16
  84.0809 56694.2 13
  98.0965 4149256.2 999
  110.0966 15554.5 3
  121.0649 7425.5 1
  125.12 46458.4 11
  131.0855 14594.6 3
  135.0441 11674.2 2
  168.0651 8418.7 2
  260.1648 115539 27
  278.1395 25005.9 6
  278.1755 201090.5 48
//