MassBank of North America

Spectrum EMBL-MCF_spec123210 for L-ORNITHINE

Rating: ★★★★★

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

SPLASH:
splash10-00xr-8900000000-14e699b7f28b10e52bb2
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
        Intermediate Parent 2
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        Alpha amino acids and derivatives
        Intermediate Parent 3
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        Alpha amino acids

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	132.08987762
pubchem Create New Query Add to Query	6262
InChI Create New Query Add to Query	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
InChIKey Create New Query Add to Query	AHLPHDHHMVZTML-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C5H12N2O2
total exact mass Create New Query Add to Query	132.089877624
SMILES Create New Query Add to Query	O=C(O)C(N)CCCN

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_3_E.mzML
standard Create New Query Add to Query	482: L-ORNITHINE
retention time Create New Query Add to Query	5.8056465
curatr spec id Create New Query Add to Query	spec123210
scan number Create New Query Add to Query	1936
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	1.6256444342805927
normalized entropy Create New Query Add to Query	0.44373333692855904
precursor m/z Create New Query Add to Query	133.09703106865
mass accuracy Create New Query Add to Query	6.135038050276773 ppm
mass error Create New Query Add to Query	-8.165553499850375E-4 Da