ACCESSION: MSBNK-BAFG-CSL2311093459
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Opipramol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₃H₂₉N₃O
CH$EXACT_MASS: 363.2311
CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1
CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
CH$LINK: CAS 315-72-0
CH$LINK: INCHIKEY YNZFUWZUGRBMHL-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 7.242 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 364.2383
MS$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$SPLASH: splash10-0ufs-5930000000-c38331c246338a70e17b
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0418 4.8 104
  45.0406 3.4 73
  56.0539 4.7 102
  58.0695 2.2 47
  67.0463 0.5 10
  68.0537 1.2 26
  70.0691 25.1 545
  72.0492 1.1 23
  72.0844 1.2 26
  75.0243 0.6 13
  77.0415 2.1 45
  82.0675 1.9 41
  83.0621 5.2 112
  84.0822 1.2 26
  86.0613 0.7 15
  97.0765 11.8 256
  98.0842 24.5 532
  100.0762 27.5 597
  100.1084 0.6 13
  101.0383 2.9 62
  103.053 0.5 10
  111.0907 0.8 17
  112.0991 1.9 41
  115.0544 0.7 15
  128.049 10 217
  128.0944 1.6 34
  129.0444 0.7 15
  143.1175 4.3 93
  151.0526 2.1 45
  152.0611 2.7 58
  163.0523 0.5 10
  164.06 1.2 26
  165.0689 2.3 49
  166.0663 1.2 26
  167.0726 2.1 45
  171.1479 0.7 15
  176.0611 3.5 76
  177.0695 4.7 102
  178.0766 46 999
  179.0841 5.9 128
  180.0799 2.5 54
  189.0641 0.5 10
  190.064 1.5 32
  191.0716 4.7 102
  192.0786 3.3 71
  193.0885 2.7 58
  203.0726 1.7 36
  204.0804 39.7 862
  205.0877 7.1 154
  206.0955 7.8 169
  217.0893 1 21
  218.0956 1.4 30
//