MassBank of North America

Spectrum VF-NPL-LTQ000722 for N-acetyl-O-methyltyrosine

Rating: ★★★☆☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-004i-0900000000-236081872ef931d732bb
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
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
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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
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_NEG_iTree_06.raw
ionization mode Create New Query Add to Query	negative
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	0.5952290044106064
normalized entropy Create New Query Add to Query	0.8587339328564568
precursor m/z Create New Query Add to Query	236.06376509232953
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	123.13142450774288 ppm
mass error Create New Query Add to Query	-0.029066867670479724 Da