MassBank of North America

Spectrum PR010017 for (+)-pantothenate

Rating: ★★★☆☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-00di-9410000000-0d12b5b87ccedd1eb851
Submitter:
RIKEN Plant Science Center Team

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.

Kingdom
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Organic compounds
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  Organic oxygen compounds
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    Organooxygen compounds
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      Alcohols and polyols

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	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
InChIKey Create New Query Add to Query	GHOKWGTUZJEAQD-ZETCQYMHSA-N
molecular formula Create New Query Add to Query	C9H17NO5
total exact mass Create New Query Add to Query	219.110672644
SMILES Create New Query Add to Query	O=C(O)CCN=C(O)C(O)C(C)(C)CO

External Identifier	Value
cas Create New Query Add to Query	137-08-6
kegg Create New Query Add to Query	C12276
pubchem cid Create New Query Add to Query	6613

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010017
date Create New Query Add to Query	2016.01.19 (Created 2006.12.21, modified 2011.05.06)
author Create New Query Add to Query	Kusano M, Fukushima A, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	219.111
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
retention index Create New Query Add to Query	1928.9
retention time Create New Query Add to Query	469.132 sec
derivatization formula Create New Query Add to Query	C21H48NO5Si4
derivatization mass Create New Query Add to Query	506.26095
derivatization type Create New Query Add to Query	4 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.3269299120246583
normalized entropy Create New Query Add to Query	0.6434465158807846