Spectrum AC000062 for Alternariol

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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/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
CEBXXEKPIIDJHL-UHFFFAOYSA-N
C14H10O5
258.05282342
O=C1OC2=CC(O)=CC(=C2C=3C=C(O)C=C(O)C13)C

Mass Spectral Metadata

NameValue
AC000062
2017.07.07
Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
CC BY-SA
Copyright (C) 2017
Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
CONFIDENCE Reference Standard (Level 1)
258.05281
Q-Exactive Orbitrap Thermo Scientific
LC-ESI-ITFT
MS2
ESI
3.9 kV
HCD
40(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
3.17
947
H2O 0.1% FA
ACN 0.1% FA
Proteowizard
based on Fragment ion formula determination
CUTOFF 0.05 Base Peak
positive
0.34040298192412427
0.30984814700808416
259.0595
[M+H]+
4.9927526300625225 ppm
-0.001293419999967682 Da