ACCESSION: MSBNK-BAFG-CSL2311109992
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0kvo-2930000000-929d59a0e29cb9617d71
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  42.0463 7.1 30
  55.0269 2.5 10
  58.0737 34 148
  65.0454 7.7 33
  70.0718 19.9 86
  72.0859 2.7 11
  77.0444 114.1 497
  79.0596 78.4 342
  82.0703 4.6 20
  84.0858 57.7 251
  85.0932 3.4 14
  89.0412 2.5 10
  91.0585 109.8 479
  103.0569 9.4 41
  105.0728 6.7 29
  107.0522 228.9 999
  115.0568 144 628
  116.064 3.2 13
  117.0722 70.2 306
  119.0515 4.9 21
  127.0557 15.5 67
  128.0643 45.4 198
  129.0715 45.2 197
  131.0508 29.3 127
  141.0715 96.6 421
  142.0793 23 100
  151.056 3.6 15
  152.063 33.4 145
  153.0704 6.2 27
  157.0637 6.5 28
  164.0618 2.7 11
  165.0706 139.5 608
  166.0779 54.6 238
  167.0857 48.9 213
  168.0566 5 21
  176.0631 6.2 27
  177.07 15.5 67
  178.0779 136.4 595
  179.0853 47.9 209
  181.0635 6.2 27
  181.0989 2.8 12
  189.0708 21.1 92
  190.078 23.2 101
  191.0855 96.6 421
  192.0936 49.3 215
  193.0644 7.4 32
  194.0727 80.6 351
  195.0804 7 30
  200.0624 4.4 19
  201.07 22.5 98
  202.0775 189.3 826
  203.0856 26.5 115
  205.0648 18 78
  205.1002 2.9 12
  207.0808 28 122
  215.0849 62 270
  216.093 14.9 65
  217.1019 6.7 29
  218.0711 12.8 55
  219.08 84.5 368
  220.0883 85.9 374
  233.0949 3.9 17
  234.1015 2.5 10
//