Spectrum PM013403 for trans-Melilotoside

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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
326.1
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1
GVRIYIMNJGULCZ-ZMKUSUEASA-N
C15H18O8
326.10016753599996
O=C(O)C=CC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O

Mass Spectral Metadata

NameValue
PM013403
Yang L, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH
QIT
Esquire 3000
35%
ESI
positive
Dendrobium spp.
[M+H]+
MS2
0.7679633324834393
0.55396844567921
327
[M+H]+
330.69582874605 ppm
-0.10813753599995835 Da