MassBank of North America

Spectrum ML005301 for proline

Rating: ★★★★☆

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

SPLASH:
splash10-014i-0900000000-589afca5d68dbf6b8380
Submitter:
Stephan Beisken

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/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
cas Create New Query Add to Query	344-25-2
chebi Create New Query Add to Query	26271
kegg Create New Query Add to Query	C16435
pubchem cid Create New Query Add to Query	614
chemspider Create New Query Add to Query	594

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	ML005301
date Create New Query Add to Query	2014.11.12
author Create New Query Add to Query	Mark Earll, Stephan Beisken, EMBL-EBI
license Create New Query Add to Query	CC BY-SA
copyright Create New Query Add to Query	Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
publication Create New Query Add to Query	Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
exact mass Create New Query Add to Query	115.0633
instrument Create New Query Add to Query	LTQ Orbitrap Velos Thermo Scientific
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
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	50 % (nominal)
resolution Create New Query Add to Query	7500
column Create New Query Add to Query	HSS T3 1.7 um, 2x150 mm, Waters
flow gradient Create New Query Add to Query	100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
flow rate Create New Query Add to Query	250 uL/min at 0 min, 400 uL/min at 7.5 min
retention time Create New Query Add to Query	1.7 min
SOLVENT A Create New Query Add to Query	0.2% Formic Acid
SOLVENT B Create New Query Add to Query	98/2/0.2 Acetonitrile/Water/Formic Acid
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 1.7.0
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.00925777971083193
normalized entropy Create New Query Add to Query	0.013356152878459688
precursor m/z Create New Query Add to Query	116.0706
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	6.018130344815308 ppm
mass error Create New Query Add to Query	-6.985280000009197E-4 Da