MassBank of North America

Spectrum EMBL-MCF_spec10699 for CITRATE

Rating: ★★★★★

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

SPLASH:
splash10-03dr-5900000000-d5f7d78250748d2da033
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	192.0270026
pubchem Create New Query Add to Query	311
InChI Create New Query Add to Query	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey Create New Query Add to Query	KRKNYBCHXYNGOX-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(O)(C(=O)O)CC(=O)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE__ce_neg_1_A.mzML
standard Create New Query Add to Query	235: CITRATE
retention time Create New Query Add to Query	12.035084
curatr spec id Create New Query Add to Query	spec10699
scan number Create New Query Add to Query	5120
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	1.6120965122513824
normalized entropy Create New Query Add to Query	0.47875107909893916
precursor m/z Create New Query Add to Query	191.018861368618
mass accuracy Create New Query Add to Query	4.529538998444195 ppm
mass error Create New Query Add to Query	-8.652273820075607E-4 Da