Spectrum PS125003 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
178.026
C9H6O4
178.026608672
O=C1OC=2C=C(O)C(O)=CC2C=C1
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

Mass Spectral Metadata

NameValue
PS125003
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
0.7832253009726878
179.14
Q
LOW-ENERGY CID
30
Q
CENTROID
[M+H]+
MS2
positive
2.0089332324775144
[M+H]+
588.4856983363691 ppm
0.10542132799997717 Da