ACCESSION: MSBNK-BAFG-CSL2311109986
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0i2i-2910000000-167b3080c872e81ec6f4
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  42.0458 6 48
  58.0734 9.2 73
  65.0462 36.7 294
  68.0573 2.3 18
  70.0713 1.8 14
  74.0198 7.1 56
  75.0286 7 56
  76.0369 6.2 49
  77.0444 99.6 799
  78.0518 12.1 97
  79.059 3.5 28
  84.0861 1.8 14
  86.0198 4.3 34
  87.0268 7.6 60
  88.0345 1.6 12
  89.043 41.2 330
  91.0584 34.5 276
  98.0194 4.8 38
  99.0264 2.6 20
  100.0335 1.4 11
  101.0427 3.7 29
  102.0499 23.3 186
  103.0581 1.7 13
  107.0519 1.3 10
  110.0176 1.3 10
  111.0256 1.7 13
  113.0414 10.5 84
  114.0484 2.6 20
  115.0569 118.2 948
  122.0172 1.6 12
  125.0408 5 40
  126.0481 22.4 179
  127.0559 18.7 150
  128.0637 27.9 223
  137.0399 3 24
  138.0491 4 32
  139.0557 60.3 483
  141.071 3 24
  149.0388 7.3 58
  150.0474 56 449
  151.0552 63.4 508
  152.0629 47.1 377
  161.0402 3.5 28
  162.0468 11.1 89
  163.0549 112.8 905
  164.0628 57.8 463
  165.0706 78.6 630
  174.0464 16.4 131
  175.0549 11.6 93
  176.0621 54.9 440
  177.069 7.3 58
  178.0792 6.2 49
  186.046 3.2 25
  187.0537 45.5 365
  188.0622 30.5 244
  189.0696 124.5 999
  190.0773 2.2 17
  198.0452 7.2 57
  199.0537 17.1 137
  200.0621 60.5 485
  201.0703 12.4 99
  202.0766 10.4 83
  211.0544 6 48
  212.0649 3.4 27
  213.0691 32.1 257
  215.0835 2.5 20
  218.0716 1.3 10
//