MassBank of North America

Spectrum VF-NPL-QEHF010496 for methyl dichloroasterrate

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-01ox-1139000000-c3b32548a4b49c929bde
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
  Benzenoids
  - Class
    Create New Query
    Add to Query
    Benzene and substituted derivatives
    - Subclass
      Create New Query
      Add to Query
      Diphenylethers

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C18H16Cl2O8/c1-7-12(19)14(22)11(18(24)27-4)16(13(7)20)28-15-9(17(23)26-3)5-8(21)6-10(15)25-2/h5-6,21-22H,1-4H3
molecular formula Create New Query Add to Query	C18H16Cl2O8
total exact mass Create New Query Add to Query	430.022222832
SMILES Create New Query Add to Query	O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C
InChIKey Create New Query Add to Query	UWTOESDPWKUNBD-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	45HCD
raw filename Create New Query Add to Query	MX_C2_78_p18_D04_POS_QEHF_192.raw
averaged scans Create New Query Add to Query	15
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
author Create New Query Add to Query	Arpana Vaniya
ms level Create New Query Add to Query	MS2
source introduction Create New Query Add to Query	direct injection
spectral entropy Create New Query Add to Query	3.6461795244651998
precursor m/z Create New Query Add to Query	453.0114440917969
normalized entropy Create New Query Add to Query	0.6721130172104298
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	1.211316425477442 ppm
mass error Create New Query Add to Query	-5.487402031576494E-4 Da