MassBank of North America

Spectrum VF-NPL-LTQ000719 for N-acetyl-O-methyltyrosine

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-001i-0940000000-adbbca38a2709bd68d4c
Submitter:
Arpana Vaniya

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
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
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C1_233_p12_E05_POS_iTree_04.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.9619128046971386
normalized entropy Create New Query Add to Query	0.6938734165520779
precursor m/z Create New Query Add to Query	259.9649597167969
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	91828.25171054949 ppm
mass error Create New Query Add to Query	23.872127756796885 Da