ACCESSION: MSBNK-Eawag-EQ367601
RECORD_TITLE: Doxepine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3676

CH$NAME: Doxepine
CH$NAME: Doxepin
CH$NAME: 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₁NO
CH$EXACT_MASS: 279.16231
CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
CH$LINK: CAS 1668-19-5
CH$LINK: CHEBI 4710
CH$LINK: KEGG C06971
CH$LINK: PUBCHEM CID:3158
CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3046

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 280.1689
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1696
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 1.9.6

PK$SPLASH: splash10-001i-0090000000-c6d70f4744a166243d9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.3
  84.0805 C5H10N+ 1 84.0808 -2.8
  91.054 C7H7+ 1 91.0542 -2.82
  107.049 C7H7O+ 1 107.0491 -1.6
  117.0695 C9H9+ 1 117.0699 -2.88
  235.1118 C17H15O+ 1 235.1117 0.29
  280.1695 C19H22NO+ 1 280.1696 -0.47
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.065 5352097 4
  84.0805 1733899.4 1
  91.054 1332206 1
  107.049 9797269 8
  117.0695 1405624.9 1
  235.1118 33025366 28
  280.1695 1168948864 999
//