Spectrum VF-NPL-LTQ000769 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
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
C15H12O5
272.068473484
O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C
LCSDQFNUYFTXMT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_277_p22_G06_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
271.042353515625
[M-H]-
69.52407301137343 ppm
-0.0188439683749948 Da