Spectrum AC000638 for Tenuazonic 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/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1
CEIZFXOZIQNICU-XNCJUZBTSA-N
C10H15NO3
197.10519334
O=C(C=1C(O)=NC(C1O)C(C)CC)C

Mass Spectral Metadata

NameValue
AC000638
2017.07.07
Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
CC BY-SA
Copyright (C) 2017
Kelman, M. J.; Renaud, J. B.; Seifert, K. A.; Mack, J.; Sivagnanam, K.; Yeung, K. K.-C.; Sumarah, M. W. Identification of Six newAlternariasulfoconjugated Metabolites by High-Resolution Neutral Loss Filtering. Rapid Communications in Mass Spectrometry 2015, 29 (19), 1805–10. DOI:10.1002/rcm.7286
CONFIDENCE Reference Standard (Level 1)
197.10519
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
3.16
922
H2O 0.1% FA
ACN 0.1% FA
Proteowizard
based on Fragment ion formula determination
CUTOFF 0.05 Base Peak
positive
1.6789551444561335
0.8074067535939591
198.1119
[M+H]+
6.376901135208859 ppm
-0.0012633400000083839 Da