Spectrum VF-NPL-QEHF005678 for isofraxidin

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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/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
C11H10O5
222.05282341999998
O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1
HOEVRHHMDJKUMZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_361_p10_C08_NEG_QEHF_1730.raw
15
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.4480715924737406
0.2743539475674921
221.04554748535162
[M-H]-
2.956477922876361E-4 ppm
6.535162810905604E-8 Da