ACCESSION: MSBNK-BAFG-CSL2311107340
RECORD_TITLE: N,N-didesmethyl-venlafaxine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0103-7900000000-9291be210d258ab65856
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.042 2.4 131
  67.057 0.4 21
  77.0405 7.7 420
  78.047 5.3 289
  79.0551 2.6 141
  81.0708 0.9 49
  89.0397 0.5 27
  90.0488 0.5 27
  91.054 14.8 807
  91.0909 0.6 32
  102.0471 0.6 32
  103.054 1.2 65
  104.0613 1.3 70
  105.0683 0.8 43
  106.0404 0.8 43
  107.049 1.2 65
  115.0533 7 382
  116.0611 1.7 92
  117.069 1.4 76
  121.0634 18.3 999
  127.0528 0.6 32
  128.0615 1.4 76
  129.0696 1.1 60
  131.0471 2.2 120
  132.0551 1.4 76
  135.0785 0.5 27
  141.0674 1 54
  144.0545 0.8 43
  153.0681 0.4 21
  158.0713 1.3 70
  159.0804 0.5 27
//