MassBank of North America

Spectrum EMBL-MCF_spec24681 for L-TRYPTOPHAN

Rating: ★★★★★

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

SPLASH:
splash10-0gi0-4940000000-633e3355b65b838f7c6e
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
pubchem Create New Query Add to Query	6305
monoisotopic mass Create New Query Add to Query	204.08987762
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	IROA_PLATE_ce_neg_1_E.mzML
standard Create New Query Add to Query	280: L-TRYPTOPHAN
retention time Create New Query Add to Query	1.8374151
curatr spec id Create New Query Add to Query	spec24681
scan number Create New Query Add to Query	784
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
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	35.0
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	2.0208535929421014
normalized entropy Create New Query Add to Query	0.5730706145430402
precursor m/z Create New Query Add to Query	203.081885690099
mass accuracy Create New Query Add to Query	3.52534593901886 ppm
mass error Create New Query Add to Query	-7.159339010058829E-4 Da