MassBank of North America

Spectrum PB005926 for Tetrahydropapaveroline

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-03k9-0920000000-0fea3d6de92f4642847e
Submitter:
IPB Halle Team

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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    Isoquinolines and derivatives
    - Subclass
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      Benzylisoquinolines

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
InChIKey Create New Query Add to Query	ABXZOXDTHTTZJW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C16H17NO4
total exact mass Create New Query Add to Query	287.115758024
SMILES Create New Query Add to Query	OC1=CC=C(C=C1O)CC2NCCC3=CC(O)=C(O)C=C32

External Identifier	Value
pubchem cid Create New Query Add to Query	18519

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB005926
date Create New Query Add to Query	2016.01.19 (Created 2009.03.05, modified 2013.06.04)
author Create New Query Add to Query	Heinz T, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	287.11576
instrument Create New Query Add to Query	micrOTOF-Q
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	30 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.213847266372074
normalized entropy Create New Query Add to Query	0.6724762963343398
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	288.123728024
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da