MassBank of North America

Spectrum RP000202 for L-Alanine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-052f-9000000000-144bbd569cc239bcf14d
Submitter:
Philippe Kopplin

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
molecular formula Create New Query Add to Query	C3H7NO2
InChI Create New Query Add to Query	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKey Create New Query Add to Query	QNAYBMKLOCPYGJ-REOHCLBHSA-N
total exact mass Create New Query Add to Query	89.047678464
SMILES Create New Query Add to Query	O=C(O)C(N)C

External Identifier	Value
cas Create New Query Add to Query	56-41-7
chebi Create New Query Add to Query	16977
kegg Create New Query Add to Query	D00012
pubchem cid Create New Query Add to Query	5950
chemspider Create New Query Add to Query	5735

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	RP000202
date Create New Query Add to Query	2017.10.20
author Create New Query Add to Query	BGC, Helmholtz Zentrum Muenchen
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2017
exact mass Create New Query Add to Query	89.04768
instrument Create New Query Add to Query	maXis plus UHR-ToF-MS, Bruker Daltonics
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	CID
collision energy Create New Query Add to Query	20
column Create New Query Add to Query	BEH C18 1.7um, 2.1x100mm, Waters
flow gradient Create New Query Add to Query	95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
flow rate Create New Query Add to Query	400 uL/min
retention time Create New Query Add to Query	0.601 min
SOLVENT A Create New Query Add to Query	Water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	ACN with 0.1% formic acid
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.4.0
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.6867033139267592
normalized entropy Create New Query Add to Query	0.9907034655641526
precursor m/z Create New Query Add to Query	90.055
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	7.200755094042135 ppm
mass error Create New Query Add to Query	-6.484639999939645E-4 Da