ACCESSION: MSBNK-BAFG-CSL2311109991
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0gdi-2920000000-be11e0a9aa920fa9dc4b
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0461 6.5 23
  58.0733 14.7 53
  65.0456 31 113
  70.0715 7 25
  77.0442 173.8 636
  78.0516 3.6 13
  79.0592 25.7 94
  84.0852 8.4 30
  89.0423 19 69
  91.0582 80.4 294
  102.0485 8 29
  103.0569 8.5 31
  107.052 22.8 83
  115.0563 181.8 666
  116.0639 2.9 10
  117.0714 7.7 28
  126.047 5.2 19
  127.0553 21.3 78
  128.0636 63.6 232
  129.0695 4.2 15
  131.0511 4.4 16
  139.0553 26.3 96
  141.0708 32 117
  150.047 10.4 38
  151.0545 35.8 131
  152.0626 96.8 354
  163.054 17.4 63
  164.0619 48.1 176
  165.0695 272.7 999
  166.0769 5.1 18
  168.057 6.6 24
  175.054 6 21
  176.0613 59.1 216
  177.069 30.4 111
  178.0772 84 307
  187.0523 6.1 22
  188.0601 8.9 32
  189.0692 162.9 596
  190.077 56.3 206
  191.0851 38.9 142
  193.0623 2.8 10
  199.0525 3.7 13
  200.0612 75.8 277
  201.069 59.9 219
  202.0767 75.8 277
  203.0831 3.9 14
  205.0636 4.6 16
  213.0683 29 106
  214.0761 6.6 24
  215.084 42.8 156
  218.0702 20.6 75
  219.0811 3.2 11
//