MassBank of North America

Spectrum KO008914 for Cimetidine

Rating: ★★★★☆

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

SPLASH:
splash10-014i-0900000000-6ecf138062172e3effad
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.

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Organic compounds
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  Organoheterocyclic compounds
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    Azoles
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      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	252.11571551199998
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	KO008914
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	253/211
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	0.5821393307706404
normalized entropy Create New Query Add to Query	0.20996238140230572
precursor m/z Create New Query Add to Query	211.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	199638.31996208522 ppm
mass error Create New Query Add to Query	-42.12368551199998 Da