MassBank of North America

Spectrum KO008915 for Cimetidine

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0900000000-bea95adce2f87674da04
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organoheterocyclic compounds
  - Class
    Create New Query
    Add to Query
    Azoles
    - Subclass
      Create New Query
      Add to Query
      Imidazoles

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKey Create New Query Add to Query	AQIXAKUUQRKLND-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H16N6S
total exact mass Create New Query Add to Query	252.115715512
SMILES Create New Query Add to Query	N#CNC(=NC)NCCSCC=1NC=NC1C

External Identifier	Value
chebi Create New Query Add to Query	3699
kegg Create New Query Add to Query	C06952

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO008915
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	252.11572
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	0.70/0.70
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	253/197
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	0.49470077350646163
normalized entropy Create New Query Add to Query	0.19286960659373564
precursor m/z Create New Query Add to Query	197.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	284891.8046294417 ppm
mass error Create New Query Add to Query	-56.12368551200001 Da