ACCESSION: MSBNK-BAFG-CSL2311109981
RECORD_TITLE: Doxepin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01p9-5900000000-62da267067e1d437d526
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  42.0466 4.7 97
  44.0612 2.6 53
  55.0282 0.5 10
  58.0733 3.8 78
  65.045 16.1 332
  68.0548 1 20
  73.0128 3.4 70
  74.0211 28.8 594
  75.0285 11.5 237
  76.0365 11.6 239
  77.044 19.8 408
  78.0512 3.9 80
  85.0118 6.5 134
  86.0194 19.3 398
  87.0269 18.4 379
  88.0349 2.5 51
  89.0427 28.1 579
  91.0569 3.9 80
  97.0108 2.3 47
  98.0185 23.9 493
  99.0266 8.2 169
  100.0342 2.8 57
  101.0413 1.7 35
  102.0491 9.6 198
  109.0098 2.5 51
  110.0173 8.3 171
  111.0254 7.4 152
  113.041 11.5 237
  114.0481 1.5 30
  115.0567 18.9 390
  121.0112 1.7 35
  122.0175 8.8 181
  123.0252 3.7 76
  124.034 1.9 39
  125.0421 2.6 53
  126.0485 10.3 212
  127.0553 3.1 63
  128.0636 1.9 39
  134.0164 2.8 57
  135.0264 1.8 37
  137.0392 7.9 163
  138.0475 3.4 70
  139.055 12.9 266
  146.0156 1.4 28
  148.0307 1.1 22
  149.0389 7 144
  150.047 31.7 654
  151.0552 9.7 200
  152.0651 2.5 51
  161.0401 13.5 278
  162.0469 20.1 414
  163.0546 48.4 999
  164.0624 4 82
  165.0681 1.4 28
  173.0363 2.1 43
  174.0455 10.1 208
  175.054 2.7 55
  176.0597 4.7 97
  185.0377 8.7 179
  186.045 10.4 214
  187.0546 40 825
  188.0609 5.9 121
  189.0696 4.7 97
  197.0374 2 41
  198.0454 10 206
  199.0537 3.1 63
  200.062 5.1 105
  209.0369 1.5 30
  210.0463 1.7 35
  211.0514 7.1 146
  212.0605 0.9 18
  213.0667 1.4 28
//