ACCESSION: MSBNK-BAFG-CSL2311093452
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-5930000000-beaadbf29595e55b15f9
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  42.0431 6 145
  45.041 2.9 70
  56.0542 4.6 111
  58.0692 1.4 33
  68.0532 1 24
  69.0495 0.5 12
  70.0686 16.6 402
  72.049 1.1 26
  72.0838 1.1 26
  74.0201 0.4 9
  75.0262 0.9 21
  77.0405 3.7 89
  82.0669 2.5 60
  83.0628 5.6 135
  84.083 0.6 14
  86.0627 0.7 16
  97.0762 11.5 278
  98.0846 18.2 441
  100.0762 14.1 341
  101.0392 3.2 77
  102.0343 0.5 12
  103.0548 0.6 14
  111.0916 0.7 16
  112.1002 1.2 29
  115.0533 0.5 12
  127.0543 0.5 12
  128.05 6 145
  128.094 0.6 14
  129.0416 0.6 14
  139.0526 0.7 16
  143.117 1.7 41
  150.0462 0.7 16
  151.0546 3.8 92
  152.0616 5.1 123
  163.0539 1.1 26
  164.0627 1.3 31
  165.0699 3.1 75
  166.0646 0.9 21
  167.0717 1.4 33
  175.054 0.5 12
  176.0624 7.2 174
  177.0708 7.7 186
  178.0776 41.2 999
  179.0847 2.3 55
  180.0798 1.3 31
  189.0684 0.8 19
  190.065 2.2 53
  191.0733 4.3 104
  192.0801 2.5 60
  193.0885 1.3 31
  202.0651 0.5 12
  203.0721 3 72
  204.0808 40.2 974
  205.0878 3 72
  206.0948 2.9 70
  217.0885 1.3 31
//