ACCESSION: MSBNK-BAFG-CSL2311093463
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0kfx-2920000000-f576cfaf0140e6471eff
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.071 1.8 13
  70.069 43.2 329
  84.082 1.7 12
  97.0759 5.7 43
  98.0848 49 373
  98.1131 1.5 11
  100.0767 71.1 541
  112.1 1.5 11
  113.1067 5.6 42
  128.0481 2.2 16
  128.0939 9.3 70
  143.1178 131.1 999
  171.1491 61.4 467
  178.0767 10.7 81
  179.0841 10.7 81
  180.0794 2 15
  191.0721 1.7 12
  193.088 7.9 60
  204.0795 7.1 54
  205.0869 5.5 41
  206.0959 74.1 564
  234.1266 2.4 18
//