MassBank of North America

Spectrum EMBL-MCF_spec59992 for 3-UREIDOPROPIONATE

Rating: ★★★★★

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

SPLASH:
splash10-000i-9600000000-f08218933ab95af68673
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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  Organic acids and derivatives
  - Class
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    Organic carbonic acids and derivatives
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      Ureas

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	132.05349212
pubchem Create New Query Add to Query	111
InChI Create New Query Add to Query	InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
InChIKey Create New Query Add to Query	JSJWCHRYRHKBBW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H8N2O3
total exact mass Create New Query Add to Query	132.05349211599997
SMILES Create New Query Add to Query	O=C(O)CCNC(=N)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_4_B.mzML
standard Create New Query Add to Query	535: 3-UREIDOPROPIONATE
retention time Create New Query Add to Query	6.0053336
curatr spec id Create New Query Add to Query	spec59992
scan number Create New Query Add to Query	2656
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	2.0388527749271343
normalized entropy Create New Query Add to Query	0.6502492540312199
precursor m/z Create New Query Add to Query	131.044871706953
mass accuracy Create New Query Add to Query	10.259150392390717 ppm
mass error Create New Query Add to Query	-0.001344409046993178 Da