Spectrum CCMSLIB00005464564 for PALMITOYLCARNITINE

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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
399.33485892000004
6865-14-1
InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3
C23H45NO4
O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
XOMRRQXKHMYMOC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
399.335
1
MSV000084496/peak/mzXML/GNPS00007_C8_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.5164560350659724
0.378420252315007
400.342
[M+H]+
2.07052969725986 ppm
-8.289200000604069E-4 Da