MassBank MassBank Search Contents Download

MassBank Record: MSBNK-BAFG-CSL2311095386

Venlafaxine; LC-ESI-QTOF; MS2; 140 V

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

ACCESSION: MSBNK-BAFG-CSL2311095386
RECORD_TITLE: Venlafaxine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-056u-9000000000-f856a054ee815d28164f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0428 6.2 507
  58.0707 12.2 999
  65.0421 4.8 393
  74.0192 0.6 49
  76.0358 0.5 40
  77.0414 6.5 532
  78.049 7.2 589
  79.0565 0.5 40
  89.0397 1.5 122
  91.0566 1.3 106
  102.0506 0.9 73
  103.0543 0.4 32
  115.0547 1.7 139
  128.0639 0.7 57
//

system version 2.2.8-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo