Spectrum KO008994 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
KO008994
2011.05.10 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID H027
214.11061
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
0.95
LC/MSD Trap Control and Data Analysis
positive
2.0150350981952894
0.43209208001438654
215
[M+H]+
551.5491534883367 ppm
-0.11858306799999241 Da