ACCESSION: MSBNK-BAFG-CSL2311109990
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Doxepin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₁NO
CH$EXACT_MASS: 279.1623
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: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.447 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 280.1696
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-053r-1970000000-67e8b3cc9e9edd37f2d3
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.0739 79.3 141
  70.0719 11.7 20
  77.0442 20.7 37
  79.0593 20.9 37
  84.0855 119.2 213
  85.0932 12.4 22
  91.0584 88.5 158
  105.0727 5.9 10
  107.0516 543.1 971
  115.0567 71.3 127
  117.0722 141.4 253
  119.0508 15.9 28
  128.0637 9.4 16
  129.0715 72.1 129
  131.0504 28.2 50
  141.0709 121.2 216
  142.0789 151.1 270
  143.0857 10.7 19
  157.0645 10.8 19
  165.0701 30.5 54
  166.0779 20.3 36
  167.0856 40.2 71
  173.1198 14.8 26
  178.0779 30.6 54
  179.0859 64.8 115
  181.1009 27.3 48
  186.1282 11.1 19
  191.0848 22.3 39
  192.0931 42.7 76
  193.1007 11.6 20
  194.0721 84.7 151
  195.0801 73.2 130
  202.0777 89.3 159
  203.084 6.4 11
  205.1009 6.3 11
  207.0822 36.1 64
  207.1134 86 153
  209.0954 42.1 75
  215.0844 14.1 25
  216.0924 9.1 16
  217.0997 105.2 188
  219.0805 16.5 29
  220.0874 166.6 298
  233.0948 9.8 17
  234.1014 7.1 12
  235.1107 284.9 509
  280.1676 558.3 999
//