MassBank of North America

Rating: ★★★★☆

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

SPLASH:
splash10-001i-1900000000-ba9df49a4d967cf8851d
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
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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

Compound Metadata

Name	Value
cas number Create New Query Add to Query	51-35-4
pubmed id Create New Query Add to Query	69248
molecular formula Create New Query Add to Query	C5H9NO3
total exact mass Create New Query Add to Query	131.058243148
SMILES Create New Query Add to Query	O=C(O)C1NCC(O)C1
InChI Create New Query Add to Query	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
InChIKey Create New Query Add to Query	PMMYEEVYMWASQN-DMTCNVIQSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	131.058
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_neg_2_F.mzXML
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	negative
spectral entropy Create New Query Add to Query	1.4741561857046832
normalized entropy Create New Query Add to Query	0.4769123064301692
precursor m/z Create New Query Add to Query	130.05
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	7.436739715500664 ppm
mass error Create New Query Add to Query	-9.671480000008614E-4 Da

Spectrum CCMSLIB00000578192 for 4-HYDROXY-L-PROLINE

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata