ACCESSION: MSBNK-BAFG-CSL2311107072
RECORD_TITLE: N-desmethyl-venlafaxine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-002f-9600000000-76ac134553cf418459fc
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  44.0579 26.7 980
  53.0432 0.4 14
  55.0573 0.5 18
  65.0418 5.6 205
  77.0406 15.8 580
  77.0671 0.7 25
  78.0481 14.6 536
  79.0562 5.7 209
  81.0711 2 73
  89.0408 0.7 25
  90.0491 0.5 18
  91.0552 27.2 999
  91.0946 0.7 25
  93.0684 0.4 14
  102.0472 1 36
  103.054 4.1 150
  104.0607 2.5 91
  105.0693 0.7 25
  106.0405 1.8 66
  106.0656 0.6 22
  107.0478 1.8 66
  108.0555 0.5 18
  115.0536 14.4 528
  116.0605 1.7 62
  117.0676 1.5 55
  119.0483 0.4 14
  121.0641 23.3 855
  127.0542 1.8 66
  128.0608 3.8 139
  129.0691 1.8 66
  130.0777 0.6 22
  131.0506 3.3 121
  132.056 1.8 66
  133.0536 0.7 25
  134.0579 1 36
  141.0697 1.2 44
  144.0566 0.8 29
  145.0647 0.6 22
  147.0795 0.9 33
  148.0751 0.7 25
  157.0636 0.8 29
  158.0727 1.1 40
//