Spectrum PS126302 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
232.121
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
PS126302
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
TQD, Waters
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
20
Q
CENTROID
[M+H]+
MS2
positive
0.45643694557007497
0.4154668123396209
233.3
[M+H]+
732.328538362696 ppm
0.17085224800001697 Da