Spectrum PB011401 for (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol 1

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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
Lignane
InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-8,10-11,13-18,22,29-31H,9,12H2/b8-7-
AZIYOMYZWLGWRM-FPLPWBNLSA-N
C28H24O5
440.16237386800003
OC1=CC=CC2=C1OC3=CC=CC(C=CC=4C=C(O)C(O)=C(OC5C=CC(C=C5)CC2)C4)=C3

Mass Spectral Metadata

NameValue
PB011401
2019.06.20
Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
CC BY
Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
CONFIDENCE Predicted
440.162
Marchantia polymorpha
Bruker MicrOTOF-Q
LC-ESI-QTOF
MS2
ESI
190 C
5000V
30.58772
CID
200Vpp
300VPP
RF 100VPP
400VPP
70µs
5µs
CID
ACQUITY UPLC HSS T3 Column
10.120 min
0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic
0.15 ml/min
water(0.1%HCOOH)
acetonitril(0.1%HCOOH)
Peaks with additional N2/O included
RMassBank 2.9.1
positive
4.064011739621629
0.7648887989007637
441.1697
[M+H]+
1.459456531249146 ppm
-6.438680000542263E-4 Da