MassBank of North America

Rating: ★★★★☆

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

SPLASH:
splash10-004i-0900000000-664ec65d73e6834581e8
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-/m1/s1
InChIKey Create New Query Add to Query	PMMYEEVYMWASQN-QWWZWVQMSA-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	2584-71-6
chebi Create New Query Add to Query	16231
kegg Create New Query Add to Query	C03440
pubchem sid Create New Query Add to Query	6264

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001057
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 H048
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	10 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.03506271859822089
normalized entropy Create New Query Add to Query	0.025292405120869253
precursor m/z Create New Query Add to Query	130
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	392.0549846154787 ppm
mass error Create New Query Add to Query	-0.05096714800001223 Da

Spectrum KO001057 for cis-4-Hydroxyproline

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata