MassBank of North America

Spectrum CCMSLIB00005720654 for ACONITATE

Rating: ★★★★☆

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

SPLASH:
splash10-03di-3900000000-b14631c52e32aa657b5c
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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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Tricarboxylic acids and derivatives

Compound Metadata

Name	Value
cas number Create New Query Add to Query	4023-65-8
pubmed id Create New Query Add to Query	444212
InChI Create New Query Add to Query	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
molecular formula Create New Query Add to Query	C6H6O6
total exact mass Create New Query Add to Query	174.016437912
SMILES Create New Query Add to Query	O=C(O)C=C(C(=O)O)CC(=O)O
InChIKey Create New Query Add to Query	GTZCVFVGUGFEME-HNQUOIGGSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	qTof
exact mass Create New Query Add to Query	174.016
charge state Create New Query Add to Query	-1
source file Create New Query Add to Query	IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	PSU-MSMLS
author Create New Query Add to Query	Andrew D. Patterson, mpanitchpakdi, Philip Smith
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.9785182986793848
normalized entropy Create New Query Add to Query	0.9004624830284845
precursor m/z Create New Query Add to Query	173.009
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.9358588282114446 ppm
mass error Create New Query Add to Query	-1.619120000100338E-4 Da