ACCESSION: MSBNK-BAFG-CSL2311109321
RECORD_TITLE: O-desmethyl-venlafaxine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: O-desmethyl-venlafaxine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₆H₂₅NO₂
CH$EXACT_MASS: 263.1885
CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
CH$LINK: CAS 93413-62-8
CH$LINK: INCHIKEY KYYIDSXMWOZKMP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 5.367 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
MS$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$SPLASH: splash10-0a4i-7910000000-58bb041f21299cff362a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42.0462 2.8 27
  56.0599 1.2 11
  58.0748 102.2 999
  77.0443 6.6 64
  79.0594 8.3 81
  81.0748 7.3 71
  91.0588 2.7 26
  103.0583 1.7 16
  105.0718 11 107
  107.0512 61.1 597
  115.0551 2.9 28
  117.0718 1.1 10
  121.0645 4.2 41
  127.0573 2.2 21
  131.0504 1.9 18
  131.0866 1.8 17
  133.0657 34.3 335
  141.0732 3.5 34
  144.0578 3.7 36
  145.0664 9.6 93
  149.0834 2.3 22
  159.0813 14.3 139
  163.0992 1.7 16
  164.1082 1.8 17
  173.0963 1.2 11
  201.1274 9.6 93
  246.1839 12.1 118
  264.1948 5 48
//