ACCESSION: MSBNK-BAFG-CSL2311093464
RECORD_TITLE: Opipramol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ufs-6930000000-33745dc5daf6507fa229
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  42.0427 4.1 86
  44.059 0.6 12
  45.0419 3.1 65
  56.0546 2.6 54
  56.0638 1.6 33
  58.0698 2.1 44
  70.069 37.8 793
  72.0487 1.2 25
  72.0852 1.4 29
  77.0428 0.9 18
  82.067 3.7 77
  83.0626 3.3 69
  84.0778 0.6 12
  84.086 0.9 18
  86.0622 1.2 25
  97.0771 10.8 226
  98.0852 38.4 805
  98.1144 0.7 14
  99.0924 0.7 14
  100.0767 47.6 999
  100.1195 0.5 10
  101.0385 1.3 27
  111.0916 0.9 18
  112.099 1.6 33
  113.1084 1.3 27
  128.0496 8 167
  128.0944 3.3 69
  141.1025 0.8 16
  143.1177 15.8 331
  151.0541 0.8 16
  152.0626 1.2 25
  164.0596 0.7 14
  165.0716 1.6 33
  167.0714 1.9 39
  171.148 2.3 48
  176.0613 1.3 27
  177.0705 2.4 50
  178.0777 39.4 826
  179.0852 13.6 285
  180.0777 2.4 50
  190.0663 1.2 25
  191.073 5.4 113
  192.082 3.2 67
  193.0882 4.8 100
  203.0716 1 20
  204.0807 30.8 646
  205.0889 10.4 218
  206.0961 22 461
  217.0897 0.7 14
  218.0957 1.4 29
//