Spectrum CCMSLIB00000081770 for Orientin

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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
28608-75-5
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14?,17?,18-,19-,21?/m1/s1
C21H20O11
448.10056146
O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4
PLAPMLGJVGLZOV-YJQKKJGLSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
448.101
1
gnps_orientin_pos_MplusH.mgf
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
2.6699862613346212
0.8401324848051113
449.1
[M+H]+
18.996793587111906 ppm
-0.008531459999971958 Da