Spectrum VF-NPL-LTQ001509 for 4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3
C11H12O6
240.06338810399998
O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12
ZLLQQKITWRWKTD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_617_p20_D10_NEG_iTree_04.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
239.04998016357422
M-H
25.6512902514302 ppm
-0.006131940425774474 Da