MassBank of North America

Spectrum MT000047 for Acetaminophen

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0900000000-428d8023ee5761fed84c
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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  Benzenoids
  - Class
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    Phenols
    - Subclass
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      1-hydroxy-2-unsubstituted benzenoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChIKey Create New Query Add to Query	RZVAJINKPMORJF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H9NO2
total exact mass Create New Query Add to Query	151.063328528
SMILES Create New Query Add to Query	OC1=CC=C(N=C(O)C)C=C1

External Identifier	Value
cas Create New Query Add to Query	103-90-2
hmdb Create New Query Add to Query	HMDB01859
kegg Create New Query Add to Query	C06804

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000047
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	151.06333
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	0.35881186298505907
normalized entropy Create New Query Add to Query	0.20025671366461162
precursor m/z Create New Query Add to Query	152.1
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	188.70132807359965 ppm
mass error Create New Query Add to Query	0.02870147199999451 Da