Spectrum MoNA002040 for D-PANTOTHENIC 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
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
MS2
LC-ESI-QTOF
Agilent QTOF 6550
10
C9H17NO5
219.11067
219.11067
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
2.292015449619041
0.5953058653130683
220.119143676758
[M+H]+
2.276188929442002 ppm
5.0103275799529E-4 Da