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MassBank Record: MSBNK-BAFG-CSL2311095387

Venlafaxine; LC-ESI-QTOF; MS2; 80 V

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

ACCESSION: MSBNK-BAFG-CSL2311095387
RECORD_TITLE: Venlafaxine; LC-ESI-QTOF; MS2; 80 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$NAME: Venlafaxine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H27NO2
CH$EXACT_MASS: 277.2042
CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS 93413-69-5
CH$LINK: INCHIKEY PNVNVHUZROJLTJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 6.626 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$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$SPLASH: splash10-0a6r-9300000000-425db10c3328e50f2fef
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  42.0424 2.8 62
  51.0287 0.9 20
  55.0598 0.6 13
  56.0535 0.5 11
  58.0713 44.8 999
  65.0436 6 133
  67.0615 0.5 11
  77.0416 15.7 350
  78.0491 17.5 390
  79.0568 2.6 57
  81.0718 2.4 53
  89.0404 0.7 15
  91.0563 19.1 425
  102.0451 0.5 11
  103.0549 2.2 49
  104.063 1.5 33
  105.0711 0.6 13
  106.0419 1.7 37
  107.0488 1.1 24
  115.0547 9.1 202
  116.0618 1.8 40
  119.049 0.5 11
  121.0652 14.7 327
  127.0558 0.9 20
  128.0616 2.8 62
  129.0696 1.2 26
  131.0503 2.8 62
  132.0591 0.7 15
  141.068 0.5 11
  144.0562 0.5 11
  158.0734 0.6 13
//

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