Spectrum KO001410 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
KO001410
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
CC BY-NC-SA
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
KEIO_ID M053
232.12118
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
0.5874032355710936
0.20322757235859895
231
[M-H]-
493.08117748919415 ppm
-0.11390175200000385 Da