MassBank of North America

Spectrum EMBL-MCF_spec391488 for L-TRYPTOPHAN

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-014i-2900000000-0486d88b67be5d4382cf
Submitter:
Prasad Phapale

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
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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
monoisotopic mass Create New Query Add to Query	204.08987762
pubchem Create New Query Add to Query	6305
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

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Amino_acid_Std_neg_Tryptophan.mzML
standard Create New Query Add to Query	23: L-TRYPTOPHAN
retention time Create New Query Add to Query	2.7552264
curatr spec id Create New Query Add to Query	spec391488
scan number Create New Query Add to Query	1790
collision energy Create New Query Add to Query	33.33 eV
column Create New Query Add to Query	Xbridge Amide (100x 2.1mm; 2.6uM)
method id Create New Query Add to Query	HILIC_BA1
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	33.33
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.192419161194828
normalized entropy Create New Query Add to Query	0.430074302629189
precursor m/z Create New Query Add to Query	203.081749299403
mass accuracy Create New Query Add to Query	4.196953197221972 ppm
mass error Create New Query Add to Query	-8.523245970195603E-4 Da