MassBank of North America

Spectrum MoNA002108 for ALANINE

Rating: ★★★★☆

SPLASH:
splash10-0006-9000000000-2ab3f5ac81ef2737b114
Submitter:
Dinesh Barupal

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
InChI Create New Query Add to Query	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
InChIKey Create New Query Add to Query	QNAYBMKLOCPYGJ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C3H7NO2
total exact mass Create New Query Add to Query	89.047678464
SMILES Create New Query Add to Query	O=C(O)C(N)C

Mass Spectral Metadata

Name	Value
normalized entropy Create New Query Add to Query	0.4831354428677401
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	Agilent QTOF 6550
collision energy Create New Query Add to Query	40
formula Create New Query Add to Query	C3H7NO2
exact mass Create New Query Add to Query	89.04768
molecular weight Create New Query Add to Query	89.04768
precursor type Create New Query Add to Query	[M+H]+
origin Create New Query Add to Query	qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.7775764985919801
precursor m/z Create New Query Add to Query	90.054847717285
mass accuracy Create New Query Add to Query	8.891766909813573 ppm
mass error Create New Query Add to Query	-8.007467150008551E-4 Da