Spectrum AC000888 for Fusaric acid

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/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
DGMPVYSXXIOGJY-UHFFFAOYSA-N
C10H13NO2
179.094628656
O=C(O)C1=NC=C(C=C1)CCCC

Mass Spectral Metadata

NameValue
LC-ESI-ITFT
AC000888
2017.07.07
Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
CC BY-SA
Copyright (C) 2017
CONFIDENCE Fusarium verticilloides
179.09463
Q-Exactive Orbitrap Thermo Scientific
MS2
ESI
3.9 kV
HCD
10(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
2.53
610
H2O 0.1% FA
ACN 0.1% FA
Proteowizard
based on Fragment ion formula determination
CUTOFF 0.05 Base Peak
positive
1.3272428834530672
0.6382689086709695
180.1014
[M+H]+
6.655450762656349 ppm
-0.0011986559999854762 Da