Spectrum PM000501 for Apigenin 7-O-neohesperidoside

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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
578.16
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27?/m0/s1
RPMNUQRUHXIGHK-DOVNQBDMSA-N
C27H30O14
578.16355564
O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5

Mass Spectral Metadata

NameValue
PM000501
Cuyckens F, Rozenberg R, de Hoffmann E, & Claeys M
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/MeOH
QIT
LCQ
35%
ESI
positive
authentic sample
[M+H]+
MS2
0.8433167404707813
0.47066403440530336
579
[M+H]+
296.24462867016774 ppm
-0.17152564000002712 Da