Spectrum PR101019 for Kaempferol-3-Glucoside-3''-Rhamnoside

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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/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21+,22+,24-,26-,27-/m0/s1
YFPYXTNSQOUHPS-NIILUQFKSA-N
C27H30O15
594.1584702600001
O=C1C(OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5

Mass Spectral Metadata

NameValue
PR101019
2016.01.19 (Created 2009.09.10, modified 2011.05.06)
CC BY-SA
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Acquisition and generation of the data is financially supported in part by CREST/JST.
594.15847
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
1.043249876006991
0.5361243819574406
595.16628
[M+H]+
0.2692692872816419 ppm
-1.6026000002966612E-4 Da