Spectrum PR100938 for 6,7-Dihydroxycoumarin

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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
Coumarins
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
ILEDWLMCKZNDJK-UHFFFAOYSA-N
C9H6O4
178.026608672
O=C1OC=2C=C(O)C(O)=CC2C=C1

Mass Spectral Metadata

NameValue
PR100938
2016.01.19 (Created 2010.06.21, modified 2011.05.06)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
178.02661
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
negative
1.690420598311828
0.6405395515065487
177.01881
[M-H]-
2.9526353725723 ppm
-5.226720000166551E-4 Da