Spectrum VF-NPL-QTOF008424 for Melatonin

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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
DRLFMBDRBRZALE-UHFFFAOYSA-N
C13H16N2O2
232.121177752
OC(=NCCC1=CNC=2C=CC(OC)=CC21)C
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)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
NP_UC_2325
2.3483 minutes
2.1776836119278093
0.6945264325045136
233.1276
[M+H]+
6.639076625819302 ppm
-0.001547751999993352 Da