MassBank of North America

Spectrum PR010068 for L-5-Oxoproline

Rating: ★★★☆☆

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

SPLASH:
splash10-0ab9-8900000000-f79dc90370ba38f587c9
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
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKey Create New Query Add to Query	ODHCTXKNWHHXJC-VKHMYHEASA-N
molecular formula Create New Query Add to Query	C5H7NO3
total exact mass Create New Query Add to Query	129.04259308399998
SMILES Create New Query Add to Query	O=C(O)C1N=C(O)CC1

External Identifier	Value
cas Create New Query Add to Query	98-79-3
kegg Create New Query Add to Query	C01879
pubchem Create New Query Add to Query	4992

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010068
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	129.04259
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	1519.7
retention time Create New Query Add to Query	376.732 sec
derivatization formula Create New Query Add to Query	C11H23NO3Si2
derivatization mass Create New Query Add to Query	273.12165
derivatization type Create New Query Add to Query	2 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	2.444915898854715
normalized entropy Create New Query Add to Query	0.5368866917250822