Spectrum CCMSLIB00000578306 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
896
C13H16N2O2
232.121177752
O=C(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)
DRLFMBDRBRZALE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
232.121
0
IROA_PLATE_neg_5_B.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
1.3245746692423002
0.3975070153100103
231.113
[M-H]-
3.9017796489349705 ppm
-9.017520000043078E-4 Da