Spectrum MoNA036231 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
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 qTOF 6545
C13H16N2O2
positive
40 eV
Sonnenburg Lab MS2 Library HILIC positive method
250.1550008
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
2.2651205743346634
0.6226988103850282
[M+NH4]+
19.01601800790272 ppm
-0.004756951999979719 Da