ACCESSION: MSBNK-BAFG-CSL2311093460
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-4930000000-3e48b28d3dcf6156ecd1
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0424 5.5 238
  45.0409 2.6 112
  56.0552 2.7 117
  57.0613 0.5 21
  58.0688 0.6 26
  58.076 0.6 26
  68.0529 0.8 34
  69.0473 0.9 39
  70.0685 7 304
  75.0265 2.2 95
  77.0416 4.3 186
  82.068 1 43
  83.0626 4.9 212
  89.0399 0.8 34
  97.0763 6.5 282
  98.0847 5.9 256
  100.0763 2.9 125
  101.0388 3.1 134
  102.0333 0.5 21
  102.0459 0.5 21
  111.0918 0.7 30
  113.0378 0.4 17
  115.0525 0.6 26
  128.0523 2.8 121
  139.0544 1.1 47
  140.0499 1 43
  150.0464 1.9 82
  151.0545 9 390
  152.0629 9.9 430
  163.0554 2.3 99
  164.06 1.9 82
  165.07 2.6 112
  166.0646 1.1 47
  167.0715 0.8 34
  175.0534 1.1 47
  176.0624 12.7 551
  177.0694 8.2 356
  177.094 0.5 21
  178.0774 20.8 903
  179.0718 0.6 26
  180.079 0.5 21
  188.058 0.4 17
  189.0681 0.9 39
  190.0664 2.6 112
  191.0726 2.1 91
  192.0798 1 43
  202.0649 1.5 65
  203.0728 5.4 234
  204.0812 23 999
  215.0779 0.5 21
  216.0848 0.4 17
  217.0882 0.7 30
//