Spectrum VF-NPL-LTQ002051 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
35
MX_C2_361_p10_C08_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.747951857135439
0.8982695619240295
245.0112302568224
M-H
97814.63001390347 ppm
23.965682836822396 Da