ACCESSION: MSBNK-BAFG-CSL2311109988
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01p9-3900000000-feba989d29ffefb51902
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  42.0462 4 48
  44.0607 2.4 29
  58.0734 5 61
  65.046 20.8 254
  68.0562 1.7 20
  73.0136 2.2 26
  74.021 22.2 271
  75.0294 13 159
  76.0366 14 171
  77.0442 31.9 390
  78.0526 5.5 67
  85.0123 5.4 66
  86.0197 14.6 178
  87.0275 18.1 221
  88.0341 2.5 30
  89.043 38.2 467
  91.0591 8.1 99
  97.0112 1.8 22
  98.0189 20.5 250
  99.0264 7.6 93
  100.0331 4.2 51
  101.0423 2.7 33
  102.0501 14.2 173
  109.0114 2.1 25
  110.0188 6 73
  111.0258 6.8 83
  113.0412 13.6 166
  114.0484 1.5 18
  115.0567 32.2 394
  121.0091 1.2 14
  122.0177 8.3 101
  123.0257 3.4 41
  124.0344 2.3 28
  125.0406 5.4 66
  126.0484 16.3 199
  127.057 5.2 63
  128.0633 4.1 50
  134.0167 2 24
  135.0224 1.6 19
  137.0406 9.3 113
  138.0473 5.7 69
  139.0562 22.3 273
  146.016 1.9 23
  148.0338 1 12
  149.0391 8.8 107
  150.0473 45.6 558
  151.056 17.6 215
  152.063 5.3 64
  161.0391 11.8 144
  162.0471 24.1 295
  163.0552 81.6 999
  164.062 10.3 126
  165.0709 4.8 58
  173.0401 1.8 22
  174.0467 15.3 187
  175.0543 4.4 53
  176.0615 10 122
  185.0393 6.1 74
  186.0466 10.8 132
  187.0544 60.2 737
  188.0623 17.9 219
  189.0698 14.2 173
  197.0429 1.6 19
  198.047 11.5 140
  199.0545 5.2 63
  200.0617 13.7 167
  201.0705 1.4 17
  209.0424 1.4 17
  210.0464 1.7 20
  211.0538 10.8 132
  212.0609 1.9 23
  213.0681 4 48
//