Spectrum KO001021 for Harmaline

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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/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
QJOZJXNKVMFAET-UHFFFAOYSA-N
C13H14N2O
214.110613068
N1=C2C=C(OC)C=CC2=C3C1=C(NCC3)C

Mass Spectral Metadata

NameValue
KO001021
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID H027
214.11061
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
negative
1.127557749432615
0.3979784126734094
213
[M-H]-
485.1505539906191 ppm
-0.10333706800000186 Da