Spectrum MoNA003268 for Umbelliferone

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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
ORHBXUUXSCNDEV-UHFFFAOYSA-N
C9H6O3
162.03169405199998
O=C1OC=2C=C(O)C=CC2C=C1

Mass Spectral Metadata

NameValue
Q Exactive Orbitrap Thermo Scientific
LC-ESI-QFT
3.84
Phenomenex Kinetex PFP, 100Å (2.6 µm, 2.1 mm X 150 mm)
Stepped (NCE 20-30-40%)
120-700
40
M + 0
2258
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
negative
0.2600500868965048
0.13363930858922343
161.0235
[M-H]-
5.701354150012407 ppm
-9.180519999745229E-4 Da