ACCESSION: MSBNK-BAFG-CSL2311093462
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-5930000000-12777766edcf47e660ad
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  42.0425 6.3 185
  45.0409 3.5 102
  45.0531 0.6 17
  56.0535 4.4 129
  57.0614 0.6 17
  58.069 0.9 26
  67.0466 0.4 11
  68.0529 0.7 20
  68.062 0.6 17
  69.0489 0.6 17
  70.0689 11.7 343
  72.0461 0.5 14
  72.0831 0.8 23
  75.026 1.7 49
  77.041 5 146
  82.0663 2.5 73
  83.0617 5.2 152
  97.0769 8.5 249
  98.0836 10.3 302
  100.0757 6.2 182
  101.0382 3.8 111
  102.0343 0.6 17
  102.0449 0.4 11
  111.0923 0.5 14
  112.0974 0.8 23
  115.0561 0.4 11
  127.0562 0.6 17
  128.0489 4.5 132
  128.0939 0.4 11
  129.0453 0.8 23
  139.0532 0.9 26
  140.0492 0.6 17
  150.0448 1 29
  151.0545 6 176
  152.0619 7.6 223
  163.053 1.6 47
  164.0624 1.8 52
  165.0695 2.7 79
  166.0651 1.2 35
  167.073 1.2 35
  175.0562 0.8 23
  176.0621 10.1 296
  177.0697 10.3 302
  178.0771 32.7 960
  179.0737 0.9 26
  179.0855 0.6 17
  180.0817 1.2 35
  188.0628 0.4 11
  189.0688 0.5 14
  190.064 3.1 91
  191.0724 3.9 114
  192.0812 1.7 49
  193.0892 0.4 11
  202.0645 1.1 32
  203.073 5 146
  204.0809 34 999
  205.0878 1.5 44
  206.0972 0.7 20
  216.0774 0.9 26
  217.0878 1.1 32
//