MassBank of North America

Spectrum MT000033 for DL-beta-Hydroxybutyric acid

Rating: ★★★★☆

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

SPLASH:
splash10-000i-9000000000-7f0ec480b3c3c3911acd
Submitter:
Anne Evans

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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    Hydroxy acids and derivatives
    - Subclass
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      Beta hydroxy acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Hydroxy fatty acids
InChI Create New Query Add to Query	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChIKey Create New Query Add to Query	WHBMMWSBFZVSSR-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H8O3
total exact mass Create New Query Add to Query	104.04734411599999
SMILES Create New Query Add to Query	O=C(O)CC(O)C

External Identifier	Value
cas Create New Query Add to Query	625-72-9
hmdb Create New Query Add to Query	HMDB00357
kegg Create New Query Add to Query	C01089
lipidmaps Create New Query Add to Query	LMFA01050005

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000033
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	104.04734
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.7813911051131907
normalized entropy Create New Query Add to Query	0.28854380350672776
precursor m/z Create New Query Add to Query	105.1
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	425.1749191246745 ppm
mass error Create New Query Add to Query	0.044685884000003284 Da