Spectrum AC000848 for Viridicatol

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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/C15H11NO3/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18/h1-8,17-18H,(H,16,19)
QIJIOTTYIGBOQA-UHFFFAOYSA-N
C15H11NO3
253.073893212
OC1=CC=CC(=C1)C=2C(O)=C(O)N=C3C=CC=CC32

Mass Spectral Metadata

NameValue
AC000848
2017.07.07
Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
CC BY-SA
Copyright (C) 2017
CONFIDENCE Penicillium sp.
253.07389
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
2.98
853
H2O 0.1% FA
ACN 0.1% FA
Proteowizard
based on Fragment ion formula determination
CUTOFF 0.05 Base Peak
positive
0.35910739927576646
0.32687364139274855
254.0806
[M+H]+
4.971697957253694 ppm
-0.001263211999997793 Da