Spectrum PB010601 for 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol 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/C28H24O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,24,29-32H,7,10,14H2
NJNMMLUSUMUVMX-UHFFFAOYSA-N
C28H24O6
456.15728848799995
OC1=CC=CC2=C1OC3=CC=CC(=C3)CC(O)C4=CC(O)=C(O)C(OC5=CC=C(C=C5)CC2)=C4

Mass Spectral Metadata

NameValue
PB010601
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
456.157
Marchantia polymorpha
Bruker MicrOTOF-Q
LC-ESI-QTOF
MS2
ESI
190 C
5000V
31.787345
CID
200Vpp
300VPP
RF 100VPP
400VPP
70µs
5µs
CID
ACQUITY UPLC HSS T3 Column
9.033 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
3.886023776641462
0.7192774067317663
457.1646
[M+H]+
1.4403739920857412 ppm
-6.58487999942281E-4 Da