ACCESSION: MSBNK-BAFG-CSL2311093457
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-3910000000-1e78d941287e2fe272d7
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  42.0418 5.3 245
  44.0586 0.6 27
  45.0401 1.6 74
  51.0279 2.1 97
  56.0545 1.7 78
  56.0682 0.4 18
  68.0547 1 46
  69.0503 0.9 41
  70.0681 1.7 78
  70.0789 0.5 23
  74.0183 1.2 55
  75.025 3.6 166
  77.0399 4.7 217
  82.0686 0.8 37
  83.0613 3.1 143
  89.0394 1.5 69
  97.0772 1.5 69
  98.0169 0.5 23
  98.085 0.6 27
  99.0222 0.5 23
  101.0387 1.5 69
  102.0464 1.3 60
  113.0394 0.5 23
  115.0534 1.6 74
  125.0392 1 46
  126.0475 1.9 87
  127.0538 1.8 83
  128.061 1.5 69
  137.0399 0.4 18
  139.0538 2.2 101
  140.0504 0.7 32
  149.0393 0.9 41
  150.0463 8.2 379
  151.0548 14.4 666
  152.0622 8.9 411
  162.0466 0.4 18
  163.0546 3.9 180
  164.0496 0.4 18
  164.0621 0.9 41
  165.0715 1.1 50
  166.0683 0.6 27
  174.0482 0.7 32
  175.0531 2.9 134
  176.0625 21.6 999
  177.0685 6.6 305
  178.0769 4.8 222
  188.0528 1.2 55
  189.0564 0.7 32
  190.0646 2.7 124
  191.0721 1.3 60
  201.0581 1.3 60
  202.0648 4.1 189
  203.0738 6.6 305
  204.0792 5.1 235
//