ACCESSION: MSBNK-BAFG-CSL2311109982
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$SPLASH: splash10-0aou-2940000000-b40559ffcb559366cf3d
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  42.047 4 14
  58.0739 40.9 150
  70.072 16.8 61
  72.086 3.1 11
  77.0445 62.7 230
  79.06 49.7 183
  82.0693 3.1 11
  84.0858 70.4 259
  85.093 7.2 26
  91.0584 86.7 319
  103.0567 5.8 21
  105.0737 5.3 19
  107.0521 271.3 999
  115.0568 104.2 383
  117.0723 82.2 302
  119.0513 8.4 30
  127.0562 7.8 28
  128.0639 26.2 96
  129.0715 53.9 198
  131.0504 26.2 96
  141.0715 98.7 363
  142.0789 35.4 130
  143.0867 4.4 16
  151.0562 3.3 12
  152.0628 18.7 68
  153.0704 3.5 12
  157.066 6.8 25
  165.0707 78.8 290
  166.0786 34.5 127
  167.0867 48.1 177
  173.1202 5 18
  176.0633 4.6 16
  177.0699 10.1 37
  178.0783 83.6 307
  179.0855 50.1 184
  181.0667 3.4 12
  181.1014 10.2 37
  186.1268 3.4 12
  189.0701 12.4 45
  190.0776 14 51
  191.0854 62.1 228
  192.0938 48.2 177
  193.0659 6.7 24
  193.1018 4.7 17
  194.0729 78.5 289
  195.0805 24.4 89
  201.0703 13.9 51
  202.0773 135.3 498
  203.0851 16.6 61
  205.064 11.9 43
  205.1011 3.6 13
  207.0813 40 147
  207.1147 17.5 64
  209.0954 11.7 43
  215.0849 40 147
  216.0939 11.9 43
  217.1007 35.8 131
  218.0715 8.1 29
  219.0802 53.5 197
  220.0878 103.2 380
  233.0957 5.6 20
  234.1025 3.4 12
  235.1106 48.8 179
  280.168 70.3 258
//