MassBank of North America

Spectrum CCMSLIB00005720450 for 4-GUANIDINO-BUTANOATE

Rating: ★★★★☆

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

SPLASH:
splash10-000j-9400000000-c9651f5682d6b8b6b5dc
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
- 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
cas number Create New Query Add to Query	463-00-3
pubmed id Create New Query Add to Query	500
InChI Create New Query Add to Query	InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
molecular formula Create New Query Add to Query	C5H11N3O2
total exact mass Create New Query Add to Query	145.085126592
SMILES Create New Query Add to Query	O=C(O)CCCNC(=N)N
InChIKey Create New Query Add to Query	TUHVEAJXIMEOSA-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	qTof
exact mass Create New Query Add to Query	145.085
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	PSU-MSMLS
author Create New Query Add to Query	Andrew D. Patterson, mpanitchpakdi, Philip Smith
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.5013723096242346
normalized entropy Create New Query Add to Query	0.5928114093868769
precursor m/z Create New Query Add to Query	146.093
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.6611678862475107 ppm
mass error Create New Query Add to Query	-9.659200000555757E-5 Da