Spectrum MoNA016929 for VITAMIN B5

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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
GHOKWGTUZJEAQD-ZETCQYMHSA-N
C9H17NO5
219.11067264399998
O=C(O)CCN=C(O)C(O)C(C)(C)CO
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

Mass Spectral Metadata

NameValue
C9H17NO5
-1
1.926417
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
1.9907566035194748
0.644040524696315
242.0983
[M+Na]+
8.85030584673385 ppm
-0.002142643999974325 Da