Spectrum VF-NPL-LTQ001834 for 5,6,7-Trimethoxycoumarin

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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/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
C12H12O5
236.06847348399998
O=C1OC2=CC(OC)=C(OC)C(OC)=C2C=C1
FOBNRKTURPWTQX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_191_p03_A07_NEG_iTree_03.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.259282608498744
0.6471432450825604
234.9813951764788
M-H
339.6111741580961 ppm
-0.07980230752119155 Da