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MassBank Record: MSBNK-BAFG-CSL2311094083

Venlafaxine-N-oxide; LC-ESI-QTOF; MS2; 130 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311094083
RECORD_TITLE: Venlafaxine-N-oxide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-004i-9000000000-f603c8ff8fac4a660c70
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0591 1 18
  58.0747 0.8 14
  60.0485 1.1 20
  65.0438 10.6 197
  76.0338 3 55
  77.0423 29.9 557
  78.0496 53.6 999
  79.0566 3.6 67
  81.0733 1.8 33
  89.0408 1.7 31
  91.0556 8.4 156
  102.0442 1.1 20
  106.042 0.9 16
  107.0484 1.3 24
  115.0548 3 55
  121.0644 1.8 33
  128.061 1.1 20
//

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