Spectrum VF-NPL-LTQ006680 for Umbelliferone

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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/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
C9H6O3
162.03169405199998
O=C1OC=2C=C(O)C=CC2C=C1
ORHBXUUXSCNDEV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_304_p7_H06_NEG_iTree_10.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
161.09581537116063
M-H
443.19785089476676 ppm
0.07139731916063852 Da