MassBank of North America

Spectrum KO001101 for Homoarginine

Rating: ★★★★☆

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

SPLASH:
splash10-000i-0900000000-46385e830fe015de53ab
Submitter:
Yuji Kakazu

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
      - Intermediate Parent 1
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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
InChI Create New Query Add to Query	InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
InChIKey Create New Query Add to Query	QUOGESRFPZDMMT-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C7H16N4O2
total exact mass Create New Query Add to Query	188.127325752
SMILES Create New Query Add to Query	O=C(O)C(N)CCCCNC(=N)N

External Identifier	Value
cas Create New Query Add to Query	156-86-5
kegg Create New Query Add to Query	C01924
pubchem sid Create New Query Add to Query	5030

Mass Spectral Metadata

Name	Value
instrument Create New Query Add to Query	API3000, Applied Biosystems
ms level Create New Query Add to Query	MS2
precursor type Create New Query Add to Query	[M-H]-
mass error Create New Query Add to Query	-0.1200497519999999 Da
accession Create New Query Add to Query	KO001101
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID H073
exact mass Create New Query Add to Query	188.12733
instrument type Create New Query Add to Query	LC-ESI-QQ
collision energy Create New Query Add to Query	10 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.5165639718537134
normalized entropy Create New Query Add to Query	0.23509839512170572
precursor m/z Create New Query Add to Query	187
mass accuracy Create New Query Add to Query	641.9772834224594 ppm