MassBank of North America

Spectrum MT000073 for Heptadecanoic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0uxr-0090000000-de66caaa914ba0366a3d
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/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKey Create New Query Add to Query	KEMQGTRYUADPNZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C17H34O2
total exact mass Create New Query Add to Query	270.255880328
SMILES Create New Query Add to Query	O=C(O)CCCCCCCCCCCCCCCC

External Identifier	Value
cas Create New Query Add to Query	506-12-7
hmdb Create New Query Add to Query	HMDB02259
lipidmaps Create New Query Add to Query	LMFA01010017

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000073
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	270.25588
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	1.557363845481953
normalized entropy Create New Query Add to Query	0.5901212633789191
precursor m/z Create New Query Add to Query	269.3
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	190.8491347939561 ppm
mass error Create New Query Add to Query	0.05139567200001238 Da