ACCESSION: MSBNK-BAFG-CSL2311107062
RECORD_TITLE: N-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$NAME: N-desmethyl-venlafaxine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₆H₂₅NO₂
CH$EXACT_MASS: 263.1885
CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
CH$LINK: CAS 149289-30-5
CH$LINK: INCHIKEY MKAFOJAJJMUXLW-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 6.444 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$SPLASH: splash10-00dl-4900000000-0de4004a0ee0f75c82f8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  44.0579 31 535
  65.0424 1.1 19
  69.073 0.7 12
  77.04 4.8 82
  78.0487 1.9 32
  79.0561 4.8 82
  81.072 3.1 53
  91.0554 19.5 337
  93.0699 1.8 31
  103.0551 0.8 13
  105.0704 1.4 24
  107.0485 2.1 36
  107.0849 1.5 25
  115.0534 3.6 62
  116.0613 1.1 19
  117.0685 2.1 36
  119.0859 0.9 15
  121.0647 57.8 999
  127.0533 0.9 15
  128.0608 1.6 27
  129.0709 1 17
  131.0492 1.7 29
  132.0568 3.5 60
  133.0644 1 17
  134.0579 0.6 10
  135.079 3.1 53
  141.0698 1.2 20
  144.0565 2.1 36
  145.0624 1 17
  146.0708 0.9 15
  147.0803 24.2 418
  148.0732 1.4 24
  149.0828 1.4 24
  158.0728 4.8 82
  159.0804 7.2 124
  163.0995 1.2 20
  164.1101 0.9 15
  171.0787 0.8 13
  173.0967 9.6 165
  187.1085 0.7 12
  215.1436 8.3 143
  246.1851 2.5 43
//