MassBank of North America

Spectrum MoNA016805 for TRIGONELLINE

Rating: ★★★★☆

SPLASH:
splash10-000i-0900000000-103fd9dd704ddebb97aa
Submitter:
Aaron Dickey

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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- Add to Query
Organic compounds
- Superclass
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  Add to Query
  Alkaloids and derivatives

Compound Metadata

Name	Value
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
InChI Create New Query Add to Query	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

Mass Spectral Metadata

Name	Value
formula Create New Query Add to Query	C7H7NO2
ontology Create New Query Add to Query	-1
retention time Create New Query Add to Query	0.6606
ccs Create New Query Add to Query	-1
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	XEVO-G2S
collision energy Create New Query Add to Query	6V (MS1); Ramp 15V-30V (MSE)
origin Create New Query Add to Query	MSMS-USMARCStd-Pos-V1.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.8581000130242681
normalized entropy Create New Query Add to Query	0.4126588777922889
precursor m/z Create New Query Add to Query	138.0545
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	8.318917529023413 ppm
mass error Create New Query Add to Query	-0.0011484640000105628 Da