MassBank of North America

Spectrum MT000006 for Urea

Rating: ★★★★☆

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

SPLASH:
splash10-03di-9000000000-828ab6c68e3a46ccbd88
Submitter:
Anne Evans

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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    Organic carbonic acids and derivatives
    - Subclass
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      Ureas

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
InChIKey Create New Query Add to Query	XSQUKJJJFZCRTK-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	CH4N2O
total exact mass Create New Query Add to Query	60.032362748
SMILES Create New Query Add to Query	N=C(O)N

External Identifier	Value
cas Create New Query Add to Query	57-13-6
hmdb Create New Query Add to Query	HMDB00294
kegg Create New Query Add to Query	C00086

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000006
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	60.03236
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.36072863271474437
normalized entropy Create New Query Add to Query	0.17347380317473934
precursor m/z Create New Query Add to Query	121.2
precursor type Create New Query Add to Query	[2M+H]+
mass accuracy Create New Query Add to Query	1050.3671947195419 ppm
mass error Create New Query Add to Query	0.12730450400000848 Da