Spectrum PB010501 for Marchantin G 4

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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/C28H22O6/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/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2
CUIZSIJMLPQKRE-UHFFFAOYSA-N
C28H22O6
454.141638424
O=C1C2=CC(O)=C(O)C(OC3=CC=C(C=C3)CCC=4C=CC=C(O)C4OC5=CC=CC(=C5)C1)=C2

Mass Spectral Metadata

NameValue
PB010501
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
454.142
Marchantia polymorpha
Bruker MicrOTOF-Q
LC-ESI-QTOF
MS2
ESI
190 C
5000V
31.6361675
CID
200Vpp
300VPP
RF 100VPP
400VPP
70µs
5µs
CID
ACQUITY UPLC HSS T3 Column
8.773 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
3.68450412986251
0.6808472125776799
455.1489
[M+H]+
1.5564664662076038 ppm
-7.08423999981278E-4 Da