MassBank of North America

Spectrum EMBL-MCF_spec139764 for XANTHURENIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-0a6r-0790000000-8054298cfce59a49a6c7
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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  Organoheterocyclic compounds
  - Class
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    Quinolines and derivatives
    - Subclass
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      Quinoline carboxylic acids

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	205.0375077
pubchem Create New Query Add to Query	5699
InChI Create New Query Add to Query	InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
InChIKey Create New Query Add to Query	FBZONXHGGPHHIY-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H7NO4
total exact mass Create New Query Add to Query	205.03750770399998
SMILES Create New Query Add to Query	O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_5_A.mzML
standard Create New Query Add to Query	615: XANTHURENIC ACID
retention time Create New Query Add to Query	10.563621
curatr spec id Create New Query Add to Query	spec139764
scan number Create New Query Add to Query	3560
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	positive
spectral entropy Create New Query Add to Query	1.0263023928026707
normalized entropy Create New Query Add to Query	0.24585701480167868
precursor m/z Create New Query Add to Query	206.044551537544
mass accuracy Create New Query Add to Query	4.494981541892455 ppm
mass error Create New Query Add to Query	-9.261664559687688E-4 Da