Spectrum VF-NPL-QTOF008080 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
HOEVRHHMDJKUMZ-UHFFFAOYSA-N
C11H10O5
222.05282341999998
O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C2_361
2.0225 minutes
0.809175453215653
0.4158339240938158
223.0601
[M+H]+
3.108668919166565 ppm
-6.934199999761859E-4 Da