Spectrum VF-NPL-QTOF006624 for alternariol monomethyl ether

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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.

Compound Metadata

NameValue
LCSDQFNUYFTXMT-UHFFFAOYSA-N
C15H12O5
272.068473484
O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C
InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
20 V
MX_C1_277
5.6105 minutes
1.7157270184888067
0.5471950832415682
271.0623
[M-H]-
4.067389673898238 ppm
0.0011025160000031065 Da