MassBank of North America

Rating: ★★★☆☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-001i-6900000000-31eac05957b52645e27c
Submitter:
GNPS 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 acids and derivatives
  - Class
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    Carboxylic acids and derivatives
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      Amino acids, peptides, and analogues
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        Amino acids and derivatives
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        Alpha amino acids and derivatives
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        Alpha amino acids

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	ZDXPYRJPNDTMRX-VKHMYHEASA-N
molecular formula Create New Query Add to Query	C5H10N2O3
total exact mass Create New Query Add to Query	146.06914218
SMILES Create New Query Add to Query	O=C(O)C(N)CCC(=N)O
cas number Create New Query Add to Query	56-85-9
pubmed id Create New Query Add to Query	5961
InChI Create New Query Add to Query	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

Mass Spectral Metadata

Name	Value
normalized entropy Create New Query Add to Query	0.4041021672859707
precursor type Create New Query Add to Query	[M+H]+
ion source Create New Query Add to Query	DI-ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	146.069
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	Glutamine_MS2.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.1449076527166495
precursor m/z Create New Query Add to Query	147.08
mass accuracy Create New Query Add to Query	19.634348653876785 ppm
mass error Create New Query Add to Query	0.002887820000012198 Da

Spectrum CCMSLIB00000479624 for Glutamine

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata