MassBank of North America

Rating: ★★★★☆

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

SPLASH:
splash10-0006-9000000000-b3dd318079998826e948
Submitter:
IPB Halle 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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; amino acid
InChI Create New Query Add to Query	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChIKey Create New Query Add to Query	ROHFNLRQFUQHCH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H13NO2
total exact mass Create New Query Add to Query	131.094628656
SMILES Create New Query Add to Query	O=C(O)C(N)CC(C)C

External Identifier	Value
kegg Create New Query Add to Query	C00123
pubchem cid Create New Query Add to Query	857

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB000394
date Create New Query Add to Query	2016.01.19 (Created 2008.01.02, modified 2013.06.04)
author Create New Query Add to Query	Boettcher C, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	131.09463
instrument Create New Query Add to Query	API QSTAR Pulsar i
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6293313692649507
normalized entropy Create New Query Add to Query	0.5750824845870208
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	132.102598656
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da

Spectrum PB000394 for Leucine

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata