MassBank of North America

Spectrum KO009118 for Methylene blue

Rating: ★★★★☆

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

SPLASH:
splash10-00kf-0090000000-d8ee022d56d3813b7cbe
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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  Organoheterocyclic compounds
  - Class
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    Benzothiazines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
InChIKey Create New Query Add to Query	RBTBFTRPCNLSDE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	[C16H18N3S]+
total exact mass Create New Query Add to Query	284.1215949960907
SMILES Create New Query Add to Query	N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)N(C)C

External Identifier	Value
cas Create New Query Add to Query	61-73-4
kegg Create New Query Add to Query	C00220
pubchem sid Create New Query Add to Query	3520

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO009118
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	284.12214
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	0.90/0.85
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	284/269
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	1.776756669115975
normalized entropy Create New Query Add to Query	0.5519804943667641
precursor m/z Create New Query Add to Query	269.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	59961.20816390603 ppm
mass error Create New Query Add to Query	-16.12956499609072 Da