MassBank of North America

Spectrum EMBL-MCF_spec46098 for N-ACETYLGLYCINE

Rating: ★★★★★

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

SPLASH:
splash10-01b9-7900000000-26863ea006555e82e2a7
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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        N-acyl-alpha amino acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	117.04259308
pubchem Create New Query Add to Query	10972
InChI Create New Query Add to Query	InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
InChIKey Create New Query Add to Query	OKJIRPAQVSHGFK-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H7NO3
total exact mass Create New Query Add to Query	117.04259308399999
SMILES Create New Query Add to Query	O=C(O)CN=C(O)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_H.mzML
standard Create New Query Add to Query	411: N-ACETYLGLYCINE
retention time Create New Query Add to Query	5.3999887
curatr spec id Create New Query Add to Query	spec46098
scan number Create New Query Add to Query	2374
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	1.2642488552072904
normalized entropy Create New Query Add to Query	0.46684838216541386
precursor m/z Create New Query Add to Query	116.033967347454
mass accuracy Create New Query Add to Query	11.632253699885364 ppm
mass error Create New Query Add to Query	-0.0013497365459897992 Da