MassBank of North America

Spectrum MT000142 for L-5-Oxoproline

Rating: ★★★★☆

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

SPLASH:
splash10-001i-9000000000-0f1d7e67dfe0b5f4f6c3
Submitter:
Anne Evans

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
hmdb Create New Query Add to Query	HMDB00267
kegg Create New Query Add to Query	C01879

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000142
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	129.04259
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.6198259035346544
normalized entropy Create New Query Add to Query	0.21877134838256498
precursor m/z Create New Query Add to Query	130.1
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	379.9916679478784 ppm
mass error Create New Query Add to Query	0.04943691600001898 Da