MassBank of North America

Spectrum CCMSLIB00000846184 for NCGC00380260-01!2-(2-acetyloxy-12-hydroxytridecyl)-4,6-dihydroxybenzoic acid

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0002-0009000000-2e2feeee22242637af1b
Submitter:
GNPS Team

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 alcohols

Compound Metadata

Name	Value
cas number Create New Query Add to Query	n/a
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C22H34O7/c1-15(23)10-8-6-4-3-5-7-9-11-19(29-16(2)24)13-17-12-18(25)14-20(26)21(17)22(27)28/h12,14-15,19,23,25-26H,3-11,13H2,1-2H3,(H,27,28)
molecular formula Create New Query Add to Query	C22H34O7
total exact mass Create New Query Add to Query	410.230453428
SMILES Create New Query Add to Query	O=C(O)C=1C(O)=CC(O)=CC1CC(OC(=O)C)CCCCCCCCCC(O)C
InChIKey Create New Query Add to Query	NDPYMEUORCDDDL-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	isolated
instrument Create New Query Add to Query	Maxis II HD Q-TOF Bruker
exact mass Create New Query Add to Query	410.23
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	negative
source file Create New Query Add to Query	A2_RA2_01_2964.mzXML
ms level Create New Query Add to Query	MS2
precursor m/z Create New Query Add to Query	409.223
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	1.5411426079808281
normalized entropy Create New Query Add to Query	0.6008471876832908
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.4335728929513344 ppm
mass error Create New Query Add to Query	-1.7742799997222392E-4 Da