Spectrum CCMSLIB00004684242 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
20229-56-5
5320844
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
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
OIUBYZLTFSLSBY-HMGRVEAOSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
464.095
-1
f.csimon1/NewData_SPE_Std_ESIneg_20180918/STD_2_Spiraeoside.mzXML;
MS2
GNPS-LIBRARY
csimon1, Gerd Gleixner, Carsten Simon
negative
1.5795288293307017
0.3941595960005185
463.088
[M-H]-
0.4320561101916161 ppm
-2.0007999995641512E-4 Da