MassBank of North America

Spectrum RIKENPlaSMA005258 for Norharman

Rating: ★★★★★

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

SPLASH:
splash10-014i-0900000000-821d8c2ee4218e8f77a7
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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  Organoheterocyclic compounds
  - Class
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    Indoles and derivatives
    - Subclass
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      Pyridoindoles

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Beta carbolines
InChIKey Create New Query Add to Query	AIFRHYZBTHREPW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H8N2
total exact mass Create New Query Add to Query	168.068748256
SMILES Create New Query Add to Query	N=1C=CC2=C(C1)NC=3C=CC=CC32
InChI Create New Query Add to Query	InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H

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	3.474233
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	0.45311011270181845
normalized entropy Create New Query Add to Query	0.3268498562857764
precursor m/z Create New Query Add to Query	167.06147184783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.00244323236869511 ppm
mass error Create New Query Add to Query	-4.081699955804652E-7 Da