MassBank of North America

Spectrum EMBL-MCF_spec121141 for 5-AMINOLEVULINIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0900000000-57eaee03a73a875636e4
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	131.05824315
pubchem Create New Query Add to Query	137
InChI Create New Query Add to Query	InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
InChIKey Create New Query Add to Query	ZGXJTSGNIOSYLO-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H9NO3
total exact mass Create New Query Add to Query	131.05824314799997
SMILES Create New Query Add to Query	O=C(O)CCC(=O)CN

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_3_D.mzML
ms level Create New Query Add to Query	MS2
standard Create New Query Add to Query	461: 5-AMINOLEVULINIC ACID
retention time Create New Query Add to Query	4.4853236
curatr spec id Create New Query Add to Query	spec121141
scan number Create New Query Add to Query	1505
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
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	1.2570639627641051
normalized entropy Create New Query Add to Query	0.34077122291491363
precursor m/z Create New Query Add to Query	154.049619587679
mass accuracy Create New Query Add to Query	10.428066510793423 ppm
mass error Create New Query Add to Query	0.001606439679022742 Da