Spectrum MoNA023993 for PANTOTHENATE

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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
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
GHOKWGTUZJEAQD-ZETCQYMHSA-N
C9H17NO5
219.110672644
O=C(O)CCN=C(O)C(O)C(C)(C)CO

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C9H17NO5
219.0
219.11067000000003
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
2.853546582668201
0.6694254940506628
220.11797
[M+H]+
3.0558341056429703 ppm
-6.726439999908962E-4 Da