MassBank of North America

Spectrum KO000045 for Acetate

Rating: ★★★★☆

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

SPLASH:
splash10-0a4i-9000000000-fb6d2f6298dd5bc37c2e
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
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Carboxylic acids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKey Create New Query Add to Query	QTBSBXVTEAMEQO-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C2H4O2
total exact mass Create New Query Add to Query	60.021129368
SMILES Create New Query Add to Query	O=C(O)C

External Identifier	Value
cas Create New Query Add to Query	64-19-7
chebi Create New Query Add to Query	30089
kegg Create New Query Add to Query	C00033
pubchem sid Create New Query Add to Query	3335

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO000045
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 A029
exact mass Create New Query Add to Query	60.02113
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	40 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.208126899358929
normalized entropy Create New Query Add to Query	0.7964134318396626
precursor m/z Create New Query Add to Query	59
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	234.80284745761827 ppm
mass error Create New Query Add to Query	-0.013853367999999477 Da