MassBank of North America

Spectrum RIKENPlaSMA005181 for Harman

Rating: ★★★★★

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

SPLASH:
splash10-001i-0900000000-2eb19f5ccbaf6b0502e6
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Alkaloids and derivatives
  - Class
    Create New Query
    Add to Query
    Harmala alkaloids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Harmala alkaloids
InChIKey Create New Query Add to Query	PSFDQSOCUJVVGF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C12H10N2
total exact mass Create New Query Add to Query	182.08439832
SMILES Create New Query Add to Query	N=1C=CC=2C=3C=CC=CC3NC2C1C
InChI Create New Query Add to Query	InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

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	3.689733
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	1.045263534915071
normalized entropy Create New Query Add to Query	0.7539982591220203
precursor m/z Create New Query Add to Query	181.07712184783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.002607562987844714 ppm
mass error Create New Query Add to Query	-4.7217000087584893E-7 Da