ACCESSION: MSBNK-BAFG-CSL2311109983
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gw0-3900000000-c55bfd82cefdc572f7b9
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  42.0464 4.8 43
  44.0606 2.4 21
  55.0279 1.1 10
  58.0732 5.7 52
  65.0456 28.4 259
  73.0147 1.6 14
  74.0208 17.6 160
  75.0286 12 109
  76.0361 11.4 104
  77.0441 47.6 434
  78.0508 8 73
  79.0579 1.2 10
  85.0121 3.7 33
  86.0194 10.3 94
  87.0271 13.8 126
  88.0349 2.4 21
  89.0429 41.7 380
  91.0577 10.8 98
  98.0182 14.6 133
  99.0259 8 73
  100.0343 3.7 33
  101.0417 3.7 33
  102.0499 18.4 168
  109.0106 1.4 12
  110.0172 4.5 41
  111.0257 3.6 32
  113.0409 14.6 133
  114.049 2.1 19
  115.0566 57.2 522
  122.0171 5 45
  123.0248 3.6 32
  124.0328 2.1 19
  125.0399 5.5 50
  126.0481 20.6 188
  127.0557 8 73
  128.0632 8.6 78
  134.0162 1.4 12
  135.0236 1.9 17
  137.0396 8.9 81
  138.0476 5.2 47
  139.0554 38.2 348
  149.0394 11.1 101
  150.0473 59.8 546
  151.055 32 292
  152.0629 13.5 123
  161.0388 10.3 94
  162.0473 21.1 192
  163.0549 109.4 999
  164.0616 38.6 352
  165.071 11.9 108
  173.0432 1.3 11
  174.0466 18.2 166
  175.0535 7.1 64
  176.0615 21.5 196
  185.038 3 27
  186.0461 8.9 81
  187.0543 64.9 592
  188.0611 22.8 208
  189.0696 36.4 332
  197.0356 1.3 11
  198.0452 14.4 131
  199.0524 9.9 90
  200.0611 20.9 190
  201.0692 2.8 25
  202.075 1.9 17
  210.046 1.3 11
  211.0542 12 109
  212.0617 2.8 25
  213.0682 9.1 83
//