Spectrum CCMSLIB00005435771 for Pyrenocin C putative

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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
C11H14O4
210.089208928
O=C1OC(=C(C(OC)=C1)C(O)C=CC)C
InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6,8,12H,1-3H3/b5-4+
XQPQKPDEDMGAPV-SNAWJCMRSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Crude
Orbitrap
0.0
0
f.MSV000081463/ccms_peak/mzML Positive/J_fungal_mycelia_1month.mzML;
MS2
GNPS-LIBRARY
Dorrestein, lfnothias
positive
0.8672484030135507
0.2401739457927685
211.096
[M+H]+
5.584795543267676 ppm
-0.0011789280000016333 Da