MassBank of North America

Spectrum RP001511 for L-Asparagine

Rating: ★★★★★

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

SPLASH:
splash10-03e9-0900000000-31332f52696958b2083f
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
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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/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChIKey Create New Query Add to Query	DCXYFEDJOCDNAF-REOHCLBHSA-N
molecular formula Create New Query Add to Query	C4H8N2O3
total exact mass Create New Query Add to Query	132.053492116
SMILES Create New Query Add to Query	O=C(O)C(N)CC(=N)O

External Identifier	Value
cas Create New Query Add to Query	70-47-3
chebi Create New Query Add to Query	17196
kegg Create New Query Add to Query	C00152
pubchem cid Create New Query Add to Query	6267
chemspider Create New Query Add to Query	6031

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	RP001511
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	132.05349
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	10
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	0.573 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	negative
spectral entropy Create New Query Add to Query	1.0966124893166673
normalized entropy Create New Query Add to Query	0.9981797041849342
precursor m/z Create New Query Add to Query	131.0462
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.12297952944712881 ppm
mass error Create New Query Add to Query	-1.611600001183433E-5 Da