Spectrum EQ368256 for Nigericin

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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
InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)
DANUORFCFTYTSZ-UHFFFAOYSA-N
C40H68O11
724.476162996
O=C(O)C(C)C1OC(CCC1C)CC2OC3(OC(C)(CC3C)C4OC(C)(CC4)C5OC(CC5C)C6OC(O)(CO)C(C)CC6C)C(C)C(OC)C2

Mass Spectral Metadata

NameValue
723.4689
EQ368256
2015.08.26
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
724.47616
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
90 (nominal)
35000
XBridge C18 3.5um, 2.1x50mm, Waters
0.8036213856274578
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
19.7 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
negative
2.8797924547443357
[M-H]-
0.017974511466302686 ppm
1.300400003856339E-5 Da