Spectrum PR100365 for Spiraeoside

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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
Flavonoid
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
OIUBYZLTFSLSBY-HMGRVEAOSA-N
C21H20O12
464.09547607999997
O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3

Mass Spectral Metadata

NameValue
PR100365
2016.01.19 (Created 2009.09.10, modified 2011.05.06)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
464.09548
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
positive
1.4697110627909802
0.5300862154570488
465.10327
[M+H]+
0.3785825886800707 ppm
-1.7607999996016588E-4 Da