Spectrum VF-NPL-LTQ001070 for violaceol-II

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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/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3
C14H14O5
262.084123548
OC=1C=C(C=C(OC2=C(O)C=C(C=C2O)C)C1O)C
SXPZFHCIUAADLD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_435_p9_C02_NEG_iTree_03.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.21346966829468916
0.30797163182896004
261.0701796587776
M-H
25.540600734691534 ppm
-0.006667889222399026 Da