ACCESSION: MSBNK-BAFG-CSL2311109985
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-016u-2920000000-9f19ecbfdf8d87653944
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  42.0474 7.9 33
  55.0256 3 12
  58.0735 26.2 111
  65.0456 15.7 66
  70.0714 17.1 72
  77.0443 169.9 721
  79.0598 72 305
  82.0709 3.1 13
  84.0859 31.5 133
  89.043 6 25
  91.0584 112.8 479
  103.0575 12.2 51
  105.0731 5.3 22
  107.0522 119.4 507
  115.0568 186.1 790
  116.0652 5 21
  117.0722 39 165
  127.0564 22.8 96
  128.0639 63.8 271
  129.072 24.5 104
  131.051 21.1 89
  139.055 4.6 19
  141.0712 79.6 338
  142.078 9.3 39
  151.0554 9.3 39
  152.0628 62.6 266
  153.0717 4.4 18
  163.0539 3.8 16
  164.0629 8.3 35
  165.0703 235.1 999
  166.0777 37.7 160
  167.0857 18.4 78
  168.0573 10.5 44
  176.0625 19.3 82
  177.0693 22.3 94
  178.0778 158.3 672
  179.0855 22.2 94
  181.0654 6.1 25
  189.0703 53.9 229
  190.0779 41.3 175
  191.0854 131.4 558
  192.0925 24.1 102
  193.0639 11.5 48
  194.0723 37.1 157
  200.0604 13.3 56
  201.0696 55.6 236
  202.0772 181.2 769
  203.0844 21.8 92
  205.064 17.8 75
  207.0793 10 42
  213.0695 4.9 20
  214.0791 2.7 11
  215.0851 76.5 325
  216.0922 5.1 21
  218.0717 21.6 91
  219.0792 53.6 227
  220.0872 23.6 100
//