MassBank of North America

Rating: ★★★★☆

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

SPLASH:
splash10-00di-9000000000-ae7c090c11b5c00b370d
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
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Amino acids
InChI Create New Query Add to Query	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey Create New Query Add to Query	ONIBWKKTOPOVIA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H9NO2
total exact mass Create New Query Add to Query	115.063328528
SMILES Create New Query Add to Query	O=C(O)C1NCCC1

External Identifier	Value
cas Create New Query Add to Query	147-85-3
hmdb Create New Query Add to Query	HMDB00162
kegg Create New Query Add to Query	C00148

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000067
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	115.06333
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	0.19180143075980402
normalized entropy Create New Query Add to Query	0.0985664373316098
precursor m/z Create New Query Add to Query	116.1
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	247.21336778634378 ppm
mass error Create New Query Add to Query	0.02870147199999451 Da

Spectrum MT000067 for Proline

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata