MassBank of North America

Spectrum RIKENPlaSMA005246 for Tetrahydroalstonine

Rating: ★★★★★

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

SPLASH:
splash10-004i-0910000000-0093ca1f6c44e9b09011
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
- Superclass
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  Alkaloids and derivatives
  - Class
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    Yohimbine alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Yohimbine alkaloids
molecular formula Create New Query Add to Query	C21H24N2O3
total exact mass Create New Query Add to Query	352.17869262799996
SMILES Create New Query Add to Query	O=C(OC)C1=COC(C)C2CN3CCC=4C=5C=CC=CC5NC4C3CC12
InChI Create New Query Add to Query	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
InChIKey Create New Query Add to Query	GRTOGORTSDXSFK-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	30 eV
retention time Create New Query Add to Query	4.86205
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
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	2.368732911366981
normalized entropy Create New Query Add to Query	0.874700517148049
precursor m/z Create New Query Add to Query	351.17141614783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0013673379422647497 ppm
mass error Create New Query Add to Query	-4.801700015377719E-7 Da