ACCESSION: MSBNK-BAFG-CSL2311109987
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0gdr-2910000000-5124fe410710df5bd025
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.0473 6.6 29
  58.0734 12.8 56
  65.0456 40.3 178
  68.0571 2.9 12
  70.0708 4.3 19
  75.0287 2.9 12
  77.0446 168.2 744
  78.0522 4.6 20
  79.0598 15.9 70
  84.086 5.3 23
  89.0429 27.5 121
  91.0586 62.6 276
  101.0432 2.5 11
  102.0497 13.7 60
  103.0572 4.6 20
  107.0523 10.4 46
  113.0408 3.4 15
  115.0569 175.2 775
  117.0719 2.4 10
  125.043 2.6 11
  126.0484 5.8 25
  127.0566 20.5 90
  128.0642 54.5 241
  139.0559 43.4 192
  141.0714 16.3 72
  149.0417 2.4 10
  150.0466 21.2 93
  151.0552 61.6 272
  152.0631 94.9 419
  162.048 2.4 10
  163.0548 47.8 211
  164.0626 72.4 320
  165.0705 225.8 999
  168.0578 3.3 14
  174.0464 6.2 27
  175.0543 10.4 46
  176.0623 72.9 322
  177.0698 23.3 103
  178.0781 41.7 184
  187.0552 13.1 57
  188.0618 14.6 64
  189.0699 202.2 894
  190.078 23.5 103
  191.0844 11 48
  198.0432 2.6 11
  199.0538 6.7 29
  200.062 93.6 414
  201.0702 37.7 166
  202.0772 42.1 186
  213.0696 38 168
  214.0756 4.4 19
  215.0851 24.8 109
  218.0726 11.3 49
//