Spectrum VF-NPL-QEHF013334 for apigetrin

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
C21H20O10
432.10564683999996
O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4
KMOUJOKENFFTPU-QNDFHXLGSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C3_77_p16_F09_NEG_QEHF_84.raw
18
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.2192639730492276
0.5198765379967653
431.0983581542969
[M-H]-
0.02942647045113205 ppm
-1.268570309775896E-5 Da