ACCESSION: MSBNK-BAFG-CSL2311093453
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0fb9-2910000000-6cb86f5975f9a1455f3e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  44.0623 0.6 28
  45.0429 1.2 56
  56.0536 1.3 61
  56.0664 0.5 23
  68.0515 0.6 28
  69.0466 0.7 32
  70.0683 1.3 61
  74.0167 2.1 98
  75.0244 4.3 202
  77.0398 4.1 193
  82.0658 0.5 23
  83.0615 1.6 75
  89.0399 1.3 61
  97.0741 0.9 42
  97.0868 0.4 18
  98.0148 0.8 37
  99.0227 1.1 51
  101.0377 1.9 89
  102.0449 1.5 70
  113.0371 0.9 42
  115.0535 1.4 65
  125.0372 1.5 70
  126.0452 1.6 75
  127.0529 1.6 75
  128.0615 1.1 51
  137.0386 0.5 23
  139.0536 2.6 122
  140.0471 0.8 37
  149.037 1.5 70
  150.045 12.6 593
  151.0532 13.4 631
  152.0612 6.3 296
  162.0437 1.1 51
  163.0533 3.5 164
  164.0565 1.6 75
  165.0701 0.8 37
  174.0458 1.7 80
  175.0529 3.6 169
  176.0609 21.2 999
  177.0648 5.3 249
  178.0771 2 94
  188.053 0.9 42
  189.0639 1.1 51
  190.0629 1.4 65
  191.0757 0.5 23
  201.0557 1.9 89
  202.0636 3.3 155
  203.0733 4.1 193
  204.0793 2.3 108
  215.0685 0.6 28
  216.0814 0.7 32
//