Spectrum CCMSLIB00000479717 for Monoolein

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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
NA
12178130
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
RZRNAYUHWVFMIP-KTKRTIGZSA-N
C21H40O4
356.29265976
O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
Orbitrap
356.293
1
Monoolein2.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
3.4354951124027804
0.7862538307816341
357.3
[M+H]+
1.7625524768574332 ppm
-6.297599999811609E-4 Da