Spectrum TUE00811 for Venlafaxine

Rating: (*)★(*)★(*)★(*)★(*)☆

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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
PNVNVHUZROJLTJ-UHFFFAOYSA-N
C17H27NO2
277.204179104
OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN(C)C

Mass Spectral Metadata

NameValue
AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
TUE00811
2015.11.27
Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
CC BY
Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
CONFIDENCE Reference Standard (Level 1)
277.20418
6550 Q-TOF (Agilent Technologies)
LC-ESI-QTOF
MS2
10.0V
12000 (m/z 120) - 26000 (m/z 1000)
Flow injection
positive
1.2715615924662687
0.7096720370698509
278.21146
[M+H]+
2.4769073136051674 ppm
-6.891040000027715E-4 Da