Spectrum VF-NPL-LTQ006618 for Dalbergione

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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/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3
C16H12O4
268.073558864
O=C1OC=2C=C(OC)C(O)=CC2C(=C1)C=3C=CC=CC3
AZELSOYQOIUPBZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_244_p4_A04_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.0100002554752734
0.5190374570817677
269.1067877875434
M+H
93.8620825994617 ppm
0.02525892354339021 Da