ACCESSION: MSBNK-BAFG-CSL2311094095
RECORD_TITLE: Venlafaxine-N-oxide; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: Venlafaxine-N-oxide
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C₁₇H₂₇NO₃
CH$EXACT_MASS: 293.1991
CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-]
CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS 1094598-37-4
CH$LINK: INCHIKEY LASJEFFANGIOGZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.246 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064
MS$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$SPLASH: splash10-004i-9300000000-2c9830c8906246796688
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0607 1.6 16
  58.072 1.3 13
  65.044 13.2 134
  76.0324 1.8 18
  77.0418 63.9 648
  78.0497 98.4 999
  79.057 10.4 105
  81.0725 11.5 116
  91.0562 40.8 414
  93.0711 1.5 15
  99.0811 1 10
  103.0559 2.9 29
  106.0418 8.1 82
  107.049 3.5 35
  115.0549 3.9 39
  121.0648 77 781
//