MassBank of North America

Spectrum CE000628 for Proline

Rating: ★★★★☆

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

SPLASH:
splash10-014i-2900000000-f5561b7b0c78f89accc4
Submitter:
Alex Svatos

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
compound class Create New Query Add to Query	Natural Product; Amino acid
InChI Create New Query Add to Query	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey Create New Query Add to Query	ONIBWKKTOPOVIA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H9NO2
total exact mass Create New Query Add to Query	115.063328528
SMILES Create New Query Add to Query	O=C(O)C1NCCC1

External Identifier	Value
pubchem cid Create New Query Add to Query	614

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	CE000628
date Create New Query Add to Query	2016.01.19 (Created 2012.04.12)
author Create New Query Add to Query	Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
license Create New Query Add to Query	CC BY-NC-SA
copyright Create New Query Add to Query	Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
publication Create New Query Add to Query	F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
comment Create New Query Add to Query	Acquisition and generation of the data is financially supported by the Max-Planck-Society
exact mass Create New Query Add to Query	115.06333
instrument Create New Query Add to Query	LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
instrument type Create New Query Add to Query	LC-ESI-ITFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
resolution setting Create New Query Add to Query	7500
spray voltage Create New Query Add to Query	4.5 kV
tube lens voltage Create New Query Add to Query	140 V
automatic gain control Create New Query Add to Query	300000.0
capillary temperature Create New Query Add to Query	275 C
capillary voltage Create New Query Add to Query	39 V
fragmentation method Create New Query Add to Query	CID
activation time Create New Query Add to Query	30 ms
activation parameter Create New Query Add to Query	q=0.25
collision energy Create New Query Add to Query	40.0eV
column Create New Query Add to Query	Symmetry C18 Column, Waters
SOLVENT Create New Query Add to Query	CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
flow gradient Create New Query Add to Query	0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
flow rate Create New Query Add to Query	0.3 ml/min
retention time Create New Query Add to Query	171.79 s
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.5097777576163421
normalized entropy Create New Query Add to Query	0.7354538428685928
precursor m/z Create New Query Add to Query	116.07061
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.931975372557666 ppm
mass error Create New Query Add to Query	-6.885279999977456E-4 Da