MassBank of North America

Spectrum KO001145 for beta-Hydroxypropionic acid

Rating: ★★★★☆

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

SPLASH:
splash10-000i-9000000000-d440d21b0f161a9853f1
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
- 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
    Hydroxy acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Beta hydroxy acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
InChIKey Create New Query Add to Query	ALRHLSYJTWAHJZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C3H6O3
total exact mass Create New Query Add to Query	90.03169405199999
SMILES Create New Query Add to Query	O=C(O)CCO

External Identifier	Value
cas Create New Query Add to Query	503-66-2
chebi Create New Query Add to Query	16510
kegg Create New Query Add to Query	C01013
pubchem sid Create New Query Add to Query	4258

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001145
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 H110
exact mass Create New Query Add to Query	90.03169
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
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	0.3082571796736719
normalized entropy Create New Query Add to Query	0.14029388841416657
precursor m/z Create New Query Add to Query	89
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	274.36013483131745 ppm
mass error Create New Query Add to Query	-0.024418051999987256 Da