ACCESSION: MSBNK-BAFG-CSL2311109995
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0gdi-2920000000-925aa66dd26255470bc0
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0459 9 28
  58.0734 20.6 65
  65.0458 25.1 80
  70.0708 10.2 32
  77.0443 226.5 723
  79.0597 48.4 154
  84.0851 16.7 53
  89.0427 13 41
  91.0583 110.8 353
  102.0491 3.5 11
  103.058 12.3 39
  105.0737 3.5 11
  107.0523 59.1 188
  115.0567 209.8 670
  116.0642 4.8 15
  117.072 19 60
  127.0561 24.5 78
  128.064 72 230
  129.0716 10.7 34
  131.0509 10.4 33
  139.0559 12.6 40
  141.0713 56.1 179
  151.0547 23.7 75
  152.0626 88.6 283
  163.0551 9.4 30
  164.0624 25 79
  165.0701 312.7 999
  166.0787 16.3 52
  167.0849 4.1 13
  168.0578 10 31
  176.0613 39.6 126
  177.0695 30.3 96
  178.078 139.6 445
  179.0852 5.6 17
  188.0618 3.6 11
  189.0697 112.1 358
  190.0775 65.4 208
  191.0857 97.4 311
  192.0927 5.2 16
  193.065 5.5 17
  194.0727 11.1 35
  200.0614 42.3 135
  201.0696 79.4 253
  202.0777 140.1 447
  203.0836 12.7 40
  205.0647 11 35
  213.069 14.4 46
  214.0779 5.4 17
  215.0852 72.4 231
  218.0723 30 95
  219.0787 18.7 59
  220.0879 4.6 14
//