MassBank of North America

Spectrum CCMSLIB00000855612 for NCGC00384987-01_C12H15NO4_N-Acetyl-O-methyltyrosine

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0udi-0900000000-524b712e6f77dd1b929c
Submitter:
GNPS Team

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
cas number Create New Query Add to Query	28047-05-4
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
molecular formula Create New Query Add to Query	C12H15NO4
total exact mass Create New Query Add to Query	237.10010796
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)C)CC1=CC=C(OC)C=C1
InChIKey Create New Query Add to Query	HRUASHPCEMXOMR-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	isolated
instrument Create New Query Add to Query	Maxis II HD Q-TOF Bruker
exact mass Create New Query Add to Query	237.1
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
source file Create New Query Add to Query	E4_GE4_01_8078.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	3.020695664558994
normalized entropy Create New Query Add to Query	0.5455144152215728
precursor m/z Create New Query Add to Query	238.107
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	4.527208355921859 ppm
mass error Create New Query Add to Query	-0.0010779600000034861 Da