Spectrum BML00211 for Fraxetin

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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/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
HAVWRBANWNTOJX-UHFFFAOYSA-N
C10H8O5
208.03717335599998
O=C1OC=2C(O)=C(O)C(OC)=CC2C=C1

Mass Spectral Metadata

NameValue
BML00211
2016.01.19 (Created 2012.10.26)
Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
CC BY-SA
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.543
208.037173
Agilent 1200 RRLC; Agilent 6520 QTOF
LC-ESI-QTOF
MS2
20 ev
N2
m/z 100-1000
Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
60 C
linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
0.6 ml/min
4.007
water with 0.2% acetic acid
methanol with 0.2% acetic acid
negative
1.280402480516881
0.4851741817611623
207.0299
[M-H]-
0.012771102172211455 ppm
2.64400000560272E-6 Da