ACCESSION: MSBNK-Eawag_Additional_Specs-ET401701
RECORD_TITLE: DIP_p_272.1644_16.5; 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 standard compound
COMMENT: UCHEM_ID 4017

CH$NAME: DIP_p_272.1644_16.5
CH$NAME: Amoxydramine
CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine oxide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₇H₂₁NO₂
CH$EXACT_MASS: 271.1572
CH$SMILES: C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[O-]
CH$IUPAC: InChI=1S/C17H21NO2/c1-18(2,19)13-14-20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
CH$LINK: PUBCHEM CID:65618
CH$LINK: INCHIKEY OEQNVWKWQPTBSC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59059

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 16.800 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 272.1645
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 161932320
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$SPLASH: splash10-014i-0900000000-4d2507ce992297b53fc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.19
  88.0757 C4H10NO+ 1 88.0757 -0.18
  95.0491 C6H7O+ 1 95.0491 -0.5
  152.062 C12H8+ 1 152.0621 -0.05
  153.0698 C12H9+ 1 153.0699 -0.72
  154.078 C12H10+ 1 154.0777 2.08
  155.0856 C12H11+ 1 155.0855 0.41
  165.0699 C13H9+ 1 165.0699 0.17
  166.0777 C13H10+ 1 166.0777 0.27
  167.0856 C13H11+ 1 167.0855 0.19
  169.0645 C12H9O+ 1 169.0648 -1.99
  183.0806 C13H11O+ 1 183.0804 0.71
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0651 2924736 23
  88.0757 10410057 83
  95.0491 299408 2
  152.062 5243294 41
  153.0698 380488.8 3
  154.078 175081.5 1
  155.0856 3565884.5 28
  165.0699 8138805.5 65
  166.0777 2268053.5 18
  167.0856 124975944 999
  169.0645 209563.5 1
  183.0806 518683.3 4
//