ACCESSION: MSBNK-BAFG-CSL2311109994
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0i2i-2910000000-a9505558f77aa9c9880b
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  42.0463 5.2 36
  44.0602 1.9 13
  55.0281 1.9 13
  58.0735 10.1 70
  65.0461 35 243
  68.0558 2.3 16
  70.072 3.1 21
  74.02 3.6 25
  75.0293 5.3 36
  76.0357 3.5 24
  77.0447 100.6 701
  78.0518 6.6 46
  79.059 7.8 54
  84.0865 2.6 18
  86.0207 1.6 11
  87.0277 4.1 28
  88.0351 1.4 9
  89.0428 32.8 228
  91.0586 40.1 279
  98.0193 2.2 15
  99.027 1.7 11
  101.0433 3.1 21
  102.05 16.4 114
  103.0584 2.5 17
  107.052 3.5 24
  113.0411 5.4 37
  114.0493 2.4 16
  115.0569 119.5 833
  125.0408 3.5 24
  126.0479 15.2 105
  127.056 16.6 115
  128.0636 37.1 258
  137.0408 2.1 14
  138.0478 2.3 16
  139.0555 51.3 357
  141.0715 7.1 49
  149.0401 4.1 28
  150.0469 32.4 225
  151.0549 58.9 410
  152.0627 66 460
  162.0465 5.6 39
  163.0545 73.9 515
  164.0628 64.5 449
  165.0704 116.8 814
  174.0469 7.4 51
  175.054 11.6 80
  176.0619 60.3 420
  177.0696 14.2 98
  178.0778 17.1 119
  186.046 2.3 16
  187.0534 17.4 121
  188.062 24.3 169
  189.0698 143.3 999
  190.0764 8.9 62
  191.0842 2 13
  198.0474 4.4 30
  199.0535 10.8 75
  200.0613 75.7 527
  201.0698 23.1 161
  202.0773 20 139
  211.0557 3.2 22
  212.0613 2.7 18
  213.0699 35.1 244
  214.0786 2.3 16
  215.0853 9.2 64
  218.0742 4.4 30
//