ACCESSION: MSBNK-BAFG-CSL2311093467
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fb9-3920000000-20a4c6ca3720ee504f4d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  42.0418 5.5 269
  45.0405 1.5 73
  45.0482 0.4 19
  45.0592 0.4 19
  51.0284 0.9 44
  56.0544 2.2 107
  58.0703 0.6 29
  68.0525 0.8 39
  69.0486 0.9 44
  70.0687 3.8 186
  74.0179 0.7 34
  75.0261 2.4 117
  77.0402 5.8 284
  82.0673 1.4 68
  83.0613 4.1 200
  89.04 0.8 39
  97.0757 3.5 171
  98.0838 2.8 137
  100.0755 2 97
  101.0385 3 146
  102.0449 0.5 24
  111.0907 0.4 19
  115.0534 0.9 44
  125.0395 0.5 24
  126.0444 0.6 29
  127.0549 0.7 34
  128.0491 1.4 68
  128.0604 1.2 58
  129.0439 0.5 24
  139.0536 2 97
  140.0483 0.9 44
  149.0396 0.5 24
  150.0464 2.9 142
  151.054 6.8 333
  152.0615 12.4 607
  153.0599 0.5 24
  163.0533 2.6 127
  164.06 1.7 83
  165.0706 3 146
  166.064 1 48
  167.0748 0.7 34
  175.053 1.6 78
  176.062 20.4 999
  177.0683 9.7 475
  178.0771 13.7 670
  180.0798 0.4 19
  188.0537 0.4 19
  189.0706 0.7 34
  190.0636 3.2 156
  191.0734 2.5 122
  192.0803 0.6 29
  201.0573 0.7 34
  202.066 2.9 142
  203.0738 6.1 298
  204.0807 15 734
  216.0797 1 48
//