Spectrum LU096701 for 4-Methylumbelliferone

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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/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
HSHNITRMYYLLCV-UHFFFAOYSA-N
C10H8O3
176.04734411599998
O=C1OC=2C=C(O)C=CC2C(=C1)C

Mass Spectral Metadata

NameValue
LU096701
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
176.0473
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
15
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
14.071 min
0.1% formic acid
methanol
5130245.03125
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.1833494898165909
0.08344594890653945
177.0546
[M+H]+
4.033309498783302 ppm
-7.14115999983278E-4 Da