MassBank of North America

Spectrum VF-NPL-LTQ002939 for methyl dichloroasterrate

Rating: ★★★☆☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-03di-0009000000-ae264e189c3a4d8df1fe
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
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  Benzenoids
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    Benzene and substituted derivatives
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      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	35
raw filename Create New Query Add to Query	MX_C2_78_p18_D04_NEG_iTree_04.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	0.07903939355928177
normalized entropy Create New Query Add to Query	0.11402974112284689
precursor m/z Create New Query Add to Query	429.1020786451257
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	203.05614319273707 ppm
mass error Create New Query Add to Query	0.08713181312566576 Da