ACCESSION: MSBNK-BAFG-CSL2311107344
RECORD_TITLE: N,N-didesmethyl-venlafaxine; LC-ESI-QTOF; MS2; 50 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$NAME: N,N-didesmethyl-venlafaxine
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1729
CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
CH$LINK: CAS 93413-77-5
CH$LINK: INCHIKEY SUQHIQRIIBKNOR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 6.316 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$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$SPLASH: splash10-00dl-4900000000-58d2c41920c5eb7fa8f2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0426 0.9 32
  77.0406 4.3 154
  77.0752 0.4 14
  78.0491 1.7 61
  79.0567 2.4 86
  81.0706 1.7 61
  91.0552 17.1 614
  91.0966 0.4 14
  93.0703 0.8 28
  103.0543 0.8 28
  104.0598 0.7 25
  105.0711 0.7 25
  106.0404 0.5 17
  107.0483 1.7 61
  115.053 4.2 150
  116.0614 1.1 39
  117.0685 1.6 57
  119.0836 1.1 39
  121.0642 27.8 999
  127.0523 1 35
  128.0615 1.3 46
  129.0705 1.2 43
  131.0497 1.5 53
  132.0564 1.9 68
  135.0795 0.7 25
  141.0668 0.9 32
  144.0551 1.5 53
  145.0627 0.7 25
  147.0802 3.1 111
  153.0712 0.5 17
  158.0715 2.6 93
  159.0795 1.6 57
  173.0951 1.1 39
//