MassBank of North America

Spectrum EMBL-MCF_spec38401 for UROCANATE

Rating: ★★★★★

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

SPLASH:
splash10-0006-9100000000-5867f8ccadd2da5b1968
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
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  Organoheterocyclic compounds
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    Azoles
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      Imidazoles
      - Intermediate Parent 1
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        Substituted imidazoles

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	138.04292743
pubchem Create New Query Add to Query	736715
InChI Create New Query Add to Query	InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKey Create New Query Add to Query	LOIYMIARKYCTBW-OWOJBTEDSA-N
molecular formula Create New Query Add to Query	C6H6N2O2
total exact mass Create New Query Add to Query	138.042927432
SMILES Create New Query Add to Query	O=C(O)C=CC1=CN=CN1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_D.mzML
standard Create New Query Add to Query	366: UROCANATE
retention time Create New Query Add to Query	7.1544377
curatr spec id Create New Query Add to Query	spec38401
scan number Create New Query Add to Query	3098
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	0.680696225844245
normalized entropy Create New Query Add to Query	0.2956226147365253
precursor m/z Create New Query Add to Query	137.034371977178
mass accuracy Create New Query Add to Query	9.336743793084912 ppm
mass error Create New Query Add to Query	-0.0012794548219972057 Da