MassBank of North America

Spectrum RIKENPlaSMA007284 for [6]-Gingerol

Rating: ★★★★★

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-0002-9300000000-041693fb85dcc15e2b63
Submitter:
Ryo Nakabayashi

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
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  Benzenoids
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    Phenols
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      Methoxyphenols

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Gingerols
molecular formula Create New Query Add to Query	C17H26O4
total exact mass Create New Query Add to Query	294.183109312
SMILES Create New Query Add to Query	O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCC
InChI Create New Query Add to Query	InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
InChIKey Create New Query Add to Query	NLDDIKRKFXEWBK-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
collision energy Create New Query Add to Query	10 eV
retention time Create New Query Add to Query	7.4492
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.1385622629503944
normalized entropy Create New Query Add to Query	0.821299065250925
precursor m/z Create New Query Add to Query	293.17583284783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.001583247826756746 ppm
mass error Create New Query Add to Query	-4.6417000021392596E-7 Da