MassBank of North America

Spectrum FiehnHILIC002515 for 3-Nitrotyrosine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-03ei-0900000000-2d9d2c35ae4d70808b92
Submitter:
Megan Showalter

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	FBTSQILOGYXGMD-LURJTMIESA-N
molecular formula Create New Query Add to Query	C9H10N2O5
total exact mass Create New Query Add to Query	226.05897141999998
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O
InChI Create New Query Add to Query	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
collision energy spread Create New Query Add to Query	15 eV
ionization mode Create New Query Add to Query	negative
retention time Create New Query Add to Query	6.541117
scan number Create New Query Add to Query	918
collision energy Create New Query Add to Query	35 eV
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	1.9663854130601286
normalized entropy Create New Query Add to Query	0.7261259086924553
precursor m/z Create New Query Add to Query	225.0523
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	2.6863977840491997 ppm
mass error Create New Query Add to Query	6.045800000151758E-4 Da