Spectrum MoNA016612 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
MSMS-USMARCStd-Pos-V1.msp
C13H16N2O2
-1
2.524333
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
positive
2.0339033718196426
0.6579991709948446
487.2282
[2M+Na]+
8.056807877693373 ppm
-0.003925503999994362 Da