Spectrum CCMSLIB00000847839 for NCGC00180743-02!9-methoxycarbonyldec-9-enoic acid

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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
n/a
n/a
InChI=1S/C12H20O4/c1-10(12(15)16-2)8-6-4-3-5-7-9-11(13)14/h1,3-9H2,2H3,(H,13,14)
C12H20O4
228.13615912
O=C(OC)C(=C)CCCCCCCC(=O)O
ZUNJWEGRDSXKIO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
228.136
1
positive
C12_RC12_01_2755.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.089548307813627
0.9175161505860439
229.143
[M+H]+
4.927577975332647 ppm
-0.0011291200000016488 Da