Spectrum TY000088 for Isofraxidin

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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; Coumarin
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
HOEVRHHMDJKUMZ-UHFFFAOYSA-N
C11H10O5
222.05282341999998
O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1

Mass Spectral Metadata

NameValue
10 % B to 100 % B/40 min
TY000088
2016.01.19 (Created 2008.12.13, modified 2011.05.06)
Ken TANAKA
CC BY-SA
222.05282
Shimadzu LC20A-IT-TOFMS
LC-ESI-ITTOF
MS1
200 C
-3.50 kV
0.1 sec/scan
100-1500
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
0.2 ml/min
700.846
5 mM ammonium acetate
CH3CN
[M-H]-
negative
1.4391211363708514
0.7395619664502525