Spectrum MetaboBASE0721 for Apigenin-7-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
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-PYXJVEIZSA-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
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LC-ESI-TOF
impact HD
ESI
negative
MS2
5
Nitrogen
40
0.015
2014-01-11 07:21:22+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
404.4
C:\Data\Confirmed Standards\14Jan10 Confirmed stds MSMS\Apigenin7neohesperidoside_MSMS.d
0.9946716795652671
0.5551368342949528
577.1603
[M-H]-
6.965759772504818 ppm
0.0040203600000268125 Da