MassBank of North America

Spectrum KO008955 for E-64

Rating: ★★★★☆

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

SPLASH:
splash10-01ot-9400000000-1f87b78793cee1c48248
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 Create New Query Add to Query	4546

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO008955
date Create New Query Add to Query	2011.12.05 (Created 2008.05.12)
author Create New Query Add to Query	Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
exact mass Create New Query Add to Query	357.20122
instrument Create New Query Add to Query	LC/MSD Trap XCT, Agilent Technologies
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS3
collision energy Create New Query Add to Query	0.90/0.55
whole Create New Query Add to Query	LC/MSD Trap Control and Data Analysis
ionization mode Create New Query Add to Query	positive
original precursor type Create New Query Add to Query	358/114
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	1.2878722327884935
normalized entropy Create New Query Add to Query	0.7187751787595399
precursor m/z Create New Query Add to Query	114.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2142185.8681052634 ppm
mass error Create New Query Add to Query	-244.20918896400002 Da