Spectrum AC000085 for Chaetoglobosin A

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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
C32H36N2O5
528.262422252
O=C1C=CC(=O)C23C(O)=NC(CC4=CNC=5C=CC=CC54)C3C(C)C6(OC6C2C=CCC(C=C(C)C1O)C)C
InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
OUMWCYMRLMEZJH-RRFIZBDMSA-N

Mass Spectral Metadata

NameValue
2017.07.07
AC000085
Justin B. Renaud, J. David Miller, 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 isolated standard
528.26243
Q-Exactive Orbitrap Thermo Scientific
LC-ESI-ITFT
MS2
ESI
3.9 kV
HCD
50(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
3.68
1236
H2O 0.1% FA
ACN 0.1% FA
Proteowizard
based on Fragment ion formula determination
CUTOFF 0.05 Base Peak
positive
1.1392577130992585
0.5478671509942673
529.2692
[M+H]+
2.2526381660029156 ppm
-0.0011922520000098302 Da