MassBank of North America

Spectrum KNA00507 for L-Tryptophan

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0290602010-4e2c6b6e432377723f72
Submitter:
Shigehiko Kanaya

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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      Indolyl carboxylic acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKey Create New Query Add to Query	QIVBCDIJIAJPQS-VIFPVBQESA-N
molecular formula Create New Query Add to Query	C11H12N2O2
total exact mass Create New Query Add to Query	204.089877624
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CNC=2C=CC=CC21

External Identifier	Value
cas Create New Query Add to Query	73-22-3
chebi Create New Query Add to Query	16828
kegg Create New Query Add to Query	C00078
knapsack Create New Query Add to Query	C00001396
pubchem Create New Query Add to Query	3378

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KNA00507
retention time Create New Query Add to Query	13.922268 min
date Create New Query Add to Query	2016.01.19 (Created 2009.11.18, modified 2011.08.03)
author Create New Query Add to Query	Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	204.08988
instrument Create New Query Add to Query	LTQ Orbitrap XL, Thermo Scientfic
instrument type Create New Query Add to Query	LC-ESI-ITFT
ms level Create New Query Add to Query	MS1
collision energy Create New Query Add to Query	35eV
ionization Create New Query Add to Query	ESI
column Create New Query Add to Query	TOSOH TSKgel ODS-100V 5um Part no. 21456
flow gradient Create New Query Add to Query	0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
flow rate Create New Query Add to Query	0.5 ml/min
SOLVENT Create New Query Add to Query	0.1%formate-water / 0.1%formate-acetonitrile
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	3.9558324682490267
normalized entropy Create New Query Add to Query	0.6337217206152876