MassBank of North America

Spectrum KO000726 for E-64

Rating: ★★★★☆

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

SPLASH:
splash10-002r-3970000000-3f9aff32efbceb4a989f
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
    - 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/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)
InChIKey Create New Query Add to Query	LTLYEAJONXGNFG-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H27N5O5
total exact mass Create New Query Add to Query	357.201218964
SMILES Create New Query Add to Query	O=C(O)C1OC1C(O)=NC(C(O)=NCCCCNC(=N)N)CC(C)C

External Identifier	Value
cas Create New Query Add to Query	66701-25-5
chebi Create New Query Add to Query	30270
kegg Create New Query Add to Query	C01341
pubchem sid Create New Query Add to Query	4546

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO000726
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 E015
exact mass Create New Query Add to Query	357.20122
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	30 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	3.198007254601302
normalized entropy Create New Query Add to Query	0.7748735457196317
precursor m/z Create New Query Add to Query	356
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	544.7836067416569 ppm
mass error Create New Query Add to Query	-0.19394296400002986 Da