Spectrum CCMSLIB00005464420 for MELATONIN

Rating: (*)★(*)★(*)★(*)★( )☆

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
73-31-4
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)
C13H16N2O2
232.121177752
OC(=NCCC1=CNC=2C=CC(OC)=CC21)C
DRLFMBDRBRZALE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
232.121
1
MSV000084495/peak/mzXML/GNPS00006_E4_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
3.087721786721733
0.9592547071455179
487.232
[2M+Na]+
0.25758570861910113 ppm
-1.2550399998190187E-4 Da