MassBank of North America

Spectrum EMBL-MCF_spec96902 for L-PROLINE

Rating: ★★★★★

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

SPLASH:
splash10-00di-9400000000-6dee6d07aae2efdcaeaa
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

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	115.06332853
pubchem Create New Query Add to Query	145742
InChI Create New Query Add to Query	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKey Create New Query Add to Query	ONIBWKKTOPOVIA-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C5H9NO2
total exact mass Create New Query Add to Query	115.063328528
SMILES Create New Query Add to Query	O=C(O)C1NCCC1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_1_E.mzML
standard Create New Query Add to Query	282: L-PROLINE
retention time Create New Query Add to Query	3.4792372
curatr spec id Create New Query Add to Query	spec96902
scan number Create New Query Add to Query	1172
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	0.7430111918385083
normalized entropy Create New Query Add to Query	0.2570642305124546
precursor m/z Create New Query Add to Query	116.0706878582
mass accuracy Create New Query Add to Query	5.261188774403023 ppm
mass error Create New Query Add to Query	-6.106697999967992E-4 Da