MassBank of North America

Spectrum EMBL-MCF_spec32456 for Isocitric acid

Rating: ★★★★☆

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-03k9-2900000000-6eb9666bf72e02ab431d
Submitter:
Prasad Phapale

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
monoisotopic mass Create New Query Add to Query	208.02191722
pubchem Create New Query Add to Query	1198
InChI Create New Query Add to Query	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChIKey Create New Query Add to Query	ODBLHEXUDAPZAU-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H8O7
total exact mass Create New Query Add to Query	192.027002596
SMILES Create New Query Add to Query	O=C(O)CC(C(=O)O)C(O)C(=O)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_1_H.mzML
standard Create New Query Add to Query	315: Isocitric acid
retention time Create New Query Add to Query	12.960528
curatr spec id Create New Query Add to Query	spec32456
scan number Create New Query Add to Query	5566
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.161376250015181
normalized entropy Create New Query Add to Query	0.618152888852519
precursor m/z Create New Query Add to Query	191.018975189699
mass accuracy Create New Query Add to Query	83757.87053516669 ppm
mass error Create New Query Add to Query	15.999342593699026 Da