MassBank of North America

Spectrum EMBL-MCF_spec391823 for L-TYROSINE

Rating: ★★★★★

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

SPLASH:
splash10-01bc-9800000000-94243bc996dcd1bb73c2
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
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	181.07389321
pubchem Create New Query Add to Query	6057
InChI Create New Query Add to Query	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKey Create New Query Add to Query	OUYCCCASQSFEME-QMMMGPOBSA-N
molecular formula Create New Query Add to Query	C9H11NO3
total exact mass Create New Query Add to Query	181.07389321199997
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CC=C(O)C=C1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Amino_acid_Std_neg_Tyrosine.mzML
standard Create New Query Add to Query	20: L-TYROSINE
retention time Create New Query Add to Query	4.6452339
curatr spec id Create New Query Add to Query	spec391823
scan number Create New Query Add to Query	2918
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	1.7523390666044796
normalized entropy Create New Query Add to Query	0.5849451508313825
precursor m/z Create New Query Add to Query	180.065571242668
mass accuracy Create New Query Add to Query	5.808824667395589 ppm
mass error Create New Query Add to Query	-0.0010459693319830876 Da