ACCESSION: MSBNK-BAFG-CSL2311109996
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4l-1930000000-6948ff4e7863adc8b8ef
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  58.0737 50.1 88
  70.0712 22.3 39
  77.0443 67.6 119
  79.0597 65.6 115
  84.0858 109.8 193
  85.093 10.2 17
  91.0584 119.4 210
  103.0564 5.9 10
  105.0729 8.5 14
  107.0519 566.2 999
  115.057 135.4 238
  117.0723 137.4 242
  119.0513 11.8 20
  127.0566 7.2 12
  128.0641 25.4 44
  129.0717 85.1 150
  131.0508 42.2 74
  141.0711 136.6 241
  142.0791 54.1 95
  143.0863 6.6 11
  152.063 11.5 20
  157.065 10 17
  165.0701 78.8 139
  166.078 50.8 89
  167.086 93.3 164
  173.1192 6.5 11
  177.0705 10.4 18
  178.078 96.3 169
  179.0859 94.4 166
  181.1012 17 29
  189.0697 7 12
  190.078 10.2 17
  191.0857 48.8 86
  192.0938 80.2 141
  193.0993 5.9 10
  194.0725 132.8 234
  195.0802 39.8 70
  201.068 8.7 15
  202.0778 210.6 371
  203.0847 23.1 40
  205.0662 13.7 24
  207.081 75.4 133
  207.1153 18.9 33
  209.0951 9.2 16
  215.0858 41.8 73
  216.0921 17.5 30
  217.1008 48.1 84
  219.0804 71 125
  220.0877 192.9 340
  233.0943 6.5 11
  234.1034 6.9 12
  235.1112 27.1 47
  280.17 14.5 25
//