MassBank of North America

Spectrum EMBL-MCF_spec62136 for 4-AMINOBUTANOATE

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0900000000-c6aae887de9fac54ed75
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	103.06332853
pubchem Create New Query Add to Query	119
InChI Create New Query Add to Query	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
InChIKey Create New Query Add to Query	BTCSSZJGUNDROE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H9NO2
total exact mass Create New Query Add to Query	103.063328528
SMILES Create New Query Add to Query	O=C(O)CCCN

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_4_D.mzML
standard Create New Query Add to Query	560: 4-AMINOBUTANOATE
retention time Create New Query Add to Query	4.8098249
curatr spec id Create New Query Add to Query	spec62136
scan number Create New Query Add to Query	2140
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	1.1659354341858206
normalized entropy Create New Query Add to Query	0.4862328423647797
precursor m/z Create New Query Add to Query	102.05459283995
mass accuracy Create New Query Add to Query	14.303011842691452 ppm
mass error Create New Query Add to Query	-0.0014596880499908593 Da