ACCESSION: MSBNK-BAFG-CSL2311109989
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gw0-2900000000-36094e3ec3d773b9826f
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  42.0466 5.8 43
  44.0615 2.6 19
  58.0731 8.7 65
  65.0462 35.5 268
  68.0567 2.6 19
  74.0209 12 90
  75.0287 8.2 61
  76.0363 11.3 85
  77.0444 73.2 552
  78.0524 8.8 66
  79.0605 2.3 17
  85.0119 1.8 13
  86.02 5.9 44
  87.0272 11.3 85
  88.0352 2.2 16
  89.043 46.7 352
  91.058 20.1 151
  98.0185 9.1 68
  99.0259 4.5 33
  100.0346 2.3 17
  101.0427 4.1 30
  102.0489 24.4 184
  110.0177 2.3 17
  111.0256 2.8 21
  113.0409 12.4 93
  114.0485 3.2 24
  115.0567 93.5 706
  122.018 3.9 29
  123.0251 2.1 15
  124.0324 1.7 12
  125.0397 6.3 47
  126.0484 25 188
  127.0558 12.4 93
  128.0634 16.8 126
  137.0397 5.5 41
  138.0476 3.7 27
  139.0552 54.2 409
  149.04 11.4 86
  150.0476 65.9 497
  151.0549 52.7 397
  152.0623 30.4 229
  161.0389 5.5 41
  162.0466 19 143
  163.0546 132.3 999
  164.0628 42.3 319
  165.0704 37 279
  173.0387 2.3 17
  174.0465 20.5 154
  175.0543 11 83
  176.0624 38.6 291
  177.0711 2.4 18
  178.0759 1.6 12
  185.0376 1.8 13
  186.0463 6.4 48
  187.0544 62 468
  188.0615 27.9 210
  189.0697 77.1 582
  198.0483 12.2 92
  199.0537 19 143
  200.0622 43 324
  201.0692 7.3 55
  202.0773 5.7 43
  211.0537 9.9 74
  212.0641 4.7 35
  213.0688 19.7 148
//