Spectrum KO009065 for Melatonin

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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/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
DRLFMBDRBRZALE-UHFFFAOYSA-N
C13H16N2O2
232.121177752
OC(=NCCC1=CNC=2C=CC(OC)=CC21)C

Mass Spectral Metadata

NameValue
KO009065
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 M053
232.12118
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
0.6
LC/MSD Trap Control and Data Analysis
positive
0.7864716860300526
0.21620702616957668
233
[M+H]+
554.2821974248686 ppm
-0.1291477519999944 Da