Spectrum AC000938 for Fumonisin Py2

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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/C34H56O15/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-21,23-27,32,36-37H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,23+,24+,25+,26-,27-,32+/m0/s1
GZCJIEXTWGJVIN-MKHOGIGVSA-N
C34H56O15
704.361921092
O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(=O)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC

Mass Spectral Metadata

NameValue
2017.07.07
AC000938
Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
CC BY-SA
Copyright (C) 2017
CONFIDENCE isolated standard
704.36191
Q-Exactive Orbitrap Thermo Scientific
LC-ESI-ITFT
MS2
ESI
3.9 kV
HCD
30(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
3.44
1077
H2O 0.1% FA
ACN 0.1% FA
Proteowizard
based on Fragment ion formula determination
CUTOFF 0.05 Base Peak
negative
0.4456731146772118
0.4056691512321591
703.3552
[M-H]-
0.7889441921044217 ppm
5.549080000264439E-4 Da