MassBank of North America

Rating: ★★★★☆

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

SPLASH:
splash10-000i-9100000000-b2aeae336cfe73f5d96e
Submitter:
Yuji Kakazu

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/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
InChIKey Create New Query Add to Query	PMMYEEVYMWASQN-BKLSDQPFSA-N
molecular formula Create New Query Add to Query	C5H9NO3
total exact mass Create New Query Add to Query	131.058243148
SMILES Create New Query Add to Query	O=C(O)C1NCC(O)C1

External Identifier	Value
cas Create New Query Add to Query	51-35-4
chebi Create New Query Add to Query	18240
kegg Create New Query Add to Query	C01015
pubchem sid Create New Query Add to Query	4260

Mass Spectral Metadata

Name	Value
precursor m/z Create New Query Add to Query	132
accession Create New Query Add to Query	KO003064
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID H004
exact mass Create New Query Add to Query	131.05824
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	20 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.323369835452179
normalized entropy Create New Query Add to Query	0.43467238705645544
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	501.61475757577864 ppm
mass error Create New Query Add to Query	-0.06621314800000278 Da

Spectrum KO003064 for Hydroxyproline

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata