ACCESSION: MSBNK-BAFG-CSL2311109335
RECORD_TITLE: O-desmethyl-venlafaxine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a6r-9100000000-23b59dfc44915c29458e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  42.0478 8.3 199
  43.0554 2.8 67
  55.0278 2 48
  56.0603 1.6 38
  58.0743 41.5 999
  65.0454 3.1 74
  77.0439 40.9 984
  78.0491 0.8 19
  79.0588 7.8 187
  81.0386 1.1 26
  81.0741 2.9 69
  89.0409 1.5 36
  91.0578 5.7 137
  94.0448 0.9 21
  103.0568 2 48
  107.0507 11.3 272
  115.0552 6.7 161
  119.0498 1.4 33
  120.0586 0.6 14
  126.0478 0.4 9
  127.0553 0.9 21
  128.0628 1.2 28
  131.0521 0.7 16
//