MassBank of North America

Rating: ★★★☆☆

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

SPLASH:
splash10-0pbb-9200000000-b4c3dfcc4cfe30efa0d6
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
cas number Create New Query Add to Query	672-15-1
pubmed id Create New Query Add to Query	12647
InChI Create New Query Add to Query	InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
molecular formula Create New Query Add to Query	C4H9NO3
total exact mass Create New Query Add to Query	119.05824314799999
SMILES Create New Query Add to Query	O=C(O)C(N)CCO
InChIKey Create New Query Add to Query	UKAUYVFTDYCKQA-VKHMYHEASA-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	119.058
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	negative
spectral entropy Create New Query Add to Query	1.6434177197931796
normalized entropy Create New Query Add to Query	0.9172088932791936
precursor m/z Create New Query Add to Query	118.05
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	8.192698009205003 ppm
mass error Create New Query Add to Query	-9.671479999866506E-4 Da

Spectrum CCMSLIB00005720646 for HOMOSERINE

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata