Spectrum VF-NPL-QEHF026687 for Harmaline

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3
C13H14N2O
214.110613068
N1=C2C=C(OC)C=CC2=C3C1=C(NCC3)C
QJOZJXNKVMFAET-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_UC_2399_p5_G11_8.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.5138105024405673
0.46263141559252835
232.1444244384766
[M+NH4]+
20.54165003071649 ppm
-0.004768629523397294 Da