MassBank of North America

Spectrum RIKENPlaSMA005231 for Harmine

Rating: ★★★★★

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

SPLASH:
splash10-00kb-0900000000-f07478d9d4a768d48ac1
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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    Harmala alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Harmala alkaloids
InChIKey Create New Query Add to Query	BXNJHAXVSOCGBA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C13H12N2O
total exact mass Create New Query Add to Query	212.094963004
SMILES Create New Query Add to Query	N=1C=CC=2C=3C=CC(OC)=CC3NC2C1C
InChI Create New Query Add to Query	InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

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	30 eV
retention time Create New Query Add to Query	4.07435
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	1.2408147225840611
normalized entropy Create New Query Add to Query	0.6925118822554024
precursor m/z Create New Query Add to Query	211.08768654783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.002161045047261154 ppm
mass error Create New Query Add to Query	-4.56169999552003E-7 Da