ACCESSION: MSBNK-BAFG-CSL2311093466
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0zov-5930000000-e3c6c1d51784cdec6b83
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  42.042 2.9 42
  45.0399 1.4 20
  56.0553 3 43
  58.0688 2.9 42
  70.0693 49.2 716
  72.0471 1.2 17
  72.0844 1.2 17
  82.0681 1.8 26
  83.0632 2 29
  84.083 2.1 30
  86.0619 1.3 18
  97.077 9.4 136
  98.0852 51.7 752
  99.0934 1 14
  100.0768 68.6 999
  101.0402 0.8 11
  112.0998 2.1 30
  113.1073 3.1 45
  128.0502 4.9 71
  128.0942 8.1 117
  141.1017 0.9 13
  143.1181 57.2 832
  152.0614 0.8 11
  167.0734 0.7 10
  171.1494 12.9 187
  176.0609 0.9 13
  177.0698 1.2 17
  178.078 28.1 409
  179.0859 17 247
  180.0804 2.1 30
  190.0659 1.3 18
  191.0732 3.4 49
  192.0803 1.7 24
  193.0896 7.3 106
  203.0712 0.7 10
  204.0813 20.7 301
  205.0883 9.6 139
  206.0965 53 771
  218.0953 1.6 23
  234.1262 1.1 16
//