MassBank of North America

Spectrum CCMSLIB00000578340 for 2-METHYLMALEATE

Rating: ★★★★☆

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

SPLASH:
splash10-000i-9100000000-6b99a26a0f76a9d27172
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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  Lipids and lipid-like molecules
  - Class
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    Fatty Acyls
    - Subclass
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      Fatty acids and conjugates
      - Intermediate Parent 1
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        Branched fatty acids

Compound Metadata

Name	Value
cas number Create New Query Add to Query	498-23-7
pubmed id Create New Query Add to Query	643798
molecular formula Create New Query Add to Query	C5H6O4
total exact mass Create New Query Add to Query	130.026608672
SMILES Create New Query Add to Query	O=C(O)C=C(C(=O)O)C
InChI Create New Query Add to Query	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
InChIKey Create New Query Add to Query	HNEGQIOMVPPMNR-NSCUHMNNSA-N

Mass Spectral Metadata

Name	Value
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	130.027
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_neg_6_A.mzXML
ms level Create New Query Add to Query	MS2
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	0.6418997988890858
normalized entropy Create New Query Add to Query	0.3086885522016357
precursor m/z Create New Query Add to Query	129.019
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	2.578472938196622 ppm
mass error Create New Query Add to Query	-3.3267200001318997E-4 Da