Spectrum FIO00079 for Aesculetin

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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
Natural Product; Phenylpropanoid
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
FIO00079
2016.01.19 (Created 2013.03.13)
Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
CC BY-NC
(c) Research Center Rene Rachou (FIOCRUZ, Brazil)
[Raw Data] CB031_Aesculetin_pos_30eV_CB000017.txt
178.02661
maXis (Bruker Daltonics)
LC-ESI-QTOF
MS2
4500 V
30 eV
Nitrogen
8 l/min
200 C
CID
ESI
2.0 bar
Waters Atlantis C18 3um 2.1x150mm
RT
1-100% B in 10min
200ul/min
0.1% formic acid in water
methanol
positive
1.544043800274685
0.6439162784923332
[M+H]+
179.034578672
0.0 ppm
0.0 Da