MassBank of North America

Rating: ★★★☆☆

Originally submitted to the RIKEN MS^n Spectral Database for Phytochemicals as ReSpect

SPLASH:
splash10-001i-0900000000-74ee93ebc408b77fe7bf
Submitter:
ReSpect Consortium

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
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      Amino acids, peptides, and analogues
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives
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        Alpha amino acids

Compound Metadata

Name	Value
exact mass Create New Query Add to Query	175.1
InChI Create New Query Add to Query	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKey Create New Query Add to Query	RHGKLRLOHDJJDR-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C6H13N3O3
total exact mass Create New Query Add to Query	175.09569127599997
SMILES Create New Query Add to Query	O=C(O)C(N)CCCNC(=N)O

External Identifier	Value
cas number Create New Query Add to Query	372-75-8

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PM000996
author Create New Query Add to Query	Piraud M, et al.
copyright Create New Query Add to Query	Copyright(C) 2012 Plant Science Center, RIKEN
solvent Create New Query Add to Query	MeOH/H2O
instrument type Create New Query Add to Query	QqQ
instrument Create New Query Add to Query	API 2000
collision energy Create New Query Add to Query	-14
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	negative
sample Create New Query Add to Query	authentic sample
ion type Create New Query Add to Query	[M-H]-
ms level Create New Query Add to Query	MS2
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	174
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	508.1337701148155 ppm
mass error Create New Query Add to Query	-0.0884152759999779 Da

Spectrum PM000996 for L-Citrulline

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata