Spectrum AC000686 for Herqueichrysin

Rating: (*)(*)(*)(*)(*)

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
Natural Product; Fungal metabolite
InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3
RFUGLBPILINWDW-UHFFFAOYSA-N
C20H20O6
356.12598835999995
O=C1C=C(C=2C(O)=C3C(OC(C)C3(C)C)=C4C(O)=C(O)C(OC)=C1C42)C

Mass Spectral Metadata

NameValue
CC BY-SA
Copyright (C) 2017
CONFIDENCE isolated standard
AC000686
2017.07.07
Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
356.12598
Q-Exactive Orbitrap Thermo Scientific
LC-ESI-ITFT
MS2
ESI
3.9 kV
HCD
20(NCE)
17500
Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
0.3 mL min-1
4.35
1612
H2O 0.1% FA
ACN 0.1% FA
Proteowizard
based on Fragment ion formula determination
CUTOFF 0.05 Base Peak
positive
0.0
NaN
357.1327
[M+H]+
3.5235082084379505 ppm
-0.0012583599999516082 Da