MassBank of North America

Spectrum MT000023 for Palmitic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0a4i-0090000000-223f4eff3e7317becc5f
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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  Lipids and lipid-like molecules
  - Class
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    Fatty Acyls
    - Subclass
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      Fatty acids and conjugates

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
InChI Create New Query Add to Query	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKey Create New Query Add to Query	IPCSVZSSVZVIGE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C16H32O2
total exact mass Create New Query Add to Query	256.240230264
SMILES Create New Query Add to Query	O=C(O)CCCCCCCCCCCCCCC

External Identifier	Value
cas Create New Query Add to Query	57-10-3
hmdb Create New Query Add to Query	HMDB00220
kegg Create New Query Add to Query	C00249
lipidmaps Create New Query Add to Query	LMFA01010001

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000023
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	256.24023
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	negative
spectral entropy Create New Query Add to Query	1.1508422929944078
normalized entropy Create New Query Add to Query	0.44868031785756823
precursor m/z Create New Query Add to Query	255.3
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	262.6154954955402 ppm
mass error Create New Query Add to Query	0.0670457360000114 Da