MassBank of North America

Spectrum MoNA002138 for TRIGONELLINE

Rating: ★★★★☆

SPLASH:
splash10-00mo-9000000000-6e45ead1443b38ba2392
Submitter:
Dinesh Barupal

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

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKey Create New Query Add to Query	WWNNZCOKKKDOPX-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H7NO2
total exact mass Create New Query Add to Query	137.047678464
SMILES Create New Query Add to Query	O=C([O-])C1=CC=C[N+](=C1)C

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
instrument Create New Query Add to Query	Agilent QTOF 6550
collision energy Create New Query Add to Query	40
formula Create New Query Add to Query	C7H7NO2
exact mass Create New Query Add to Query	137.04768
molecular weight Create New Query Add to Query	137.04768
origin Create New Query Add to Query	qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.8147735538332044
normalized entropy Create New Query Add to Query	0.7683161430644574
precursor m/z Create New Query Add to Query	138.05481262207
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	6.054420806759128 ppm
mass error Create New Query Add to Query	-8.358419300122932E-4 Da