MassBank of North America

Spectrum EMBL-MCF_spec38257 for 5-OXO-L-PROLINE

Rating: ★★★★★

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

SPLASH:
splash10-004i-0900000000-0f6cb682699289f4b723
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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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	129.04259308
pubchem Create New Query Add to Query	7405
InChI Create New Query Add to Query	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKey Create New Query Add to Query	ODHCTXKNWHHXJC-VKHMYHEASA-N
molecular formula Create New Query Add to Query	C5H7NO3
total exact mass Create New Query Add to Query	129.042593084
SMILES Create New Query Add to Query	O=C(O)C1N=C(O)CC1

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	368: 5-OXO-L-PROLINE
retention time Create New Query Add to Query	5.5415771
curatr spec id Create New Query Add to Query	spec38257
scan number Create New Query Add to Query	2414
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	0.36842523638397073
normalized entropy Create New Query Add to Query	0.15364525739025056
precursor m/z Create New Query Add to Query	128.033976798227
mass accuracy Create New Query Add to Query	10.468203882502022 ppm
mass error Create New Query Add to Query	-0.0013402857730113737 Da