Spectrum CO000414 for Strychnine

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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/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
QMGVPVSNSZLJIA-UHFFFAOYSA-N
C21H22N2O2
334.168127944
O=C1N2C=3C=CC=CC3C45CCN6CC7=CCOC(C1)C(C7CC64)C25

Mass Spectral Metadata

NameValue
CO000414
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
334.16813
Micromass Q-TOF II
LC-ESI-QTOF
MS2
40 eV
ESI
positive
3.7574063997818796
0.8124169701040215
335.17607
[M+H]+
0.08337110704215389 ppm
-2.7944000009938463E-5 Da