Table S3. Best-choice tentative identities of discriminatory ions in the hexaploid HBW vs. SBW OPLS-DA model.
Ion Identifier
6.70_647.4886
6.14_691.5134
6.99_573.4888
7.01_591.4992
6.05_665.4967
6.81_655.4929
5.81_689.4986
Ion
RT
6.70
6.14
6.99
7.01
6.05
6.81
5.81
6.40_756.5555
0.53_268.1037
Ion m/z
Adduct
Adduct
Mass
Dppm
647.4886
691.5134
573.4888
591.4992
665.4967
655.4929
689.4986
NC
NC
[M+H-H2O]+
[M+H]+
[M+H-2H2O]+
[M+Li]+
[M+H-2H2O]+
590.4910
590.4910
700.5043
648.4730
724.5129
0
1
7
5
2
6.40
0.53
756.5555
268.1037
[M+H-2H2O]+
[M+H]+
791.5676
267.0968
0
1
4.20_496.3345
3.95_520.3216
3.94_1039.664
7.04_938.5852
6.83_962.5886
6.42_979.5973
6.21_375.3266
6.90_738.5075
7.15_740.5198
7.03_756.5511
6.90_760.4936
4.20
3.95
3.94
7.04
6.83
6.42
6.21
6.90
7.15
7.03
6.90
496.3345
520.3216
1039.6640
938.5852
962.5886
979.5973
375.3266
738.5075
740.5198
756.5511
760.4936
[M+CH3OH+H]+
[M+Na]+
[M+2Na-H]+
NC
NC
NC
[M+H-2H2O]+
[M+H]+
[M+Na]+
[M+Na]+
[M+H]+
463.3006
497.3353
994.6944
0
5
1
410.3396
737.4996
717.5308
733.5621
759.4839
0
0
0
0
3
6.82_780.5501
7.07_782.536
1.71_144.0678
0.58_279.0486
6.82
7.07
1.71
0.58
780.5501
782.5360
144.0678
279.0486
[M+Na]+
[M+CH3OH+H]+
[M+H-2H2O]+
[M+CH3OH+H]+
757.5621
749.4996
179.0807
246.0149
1
3
1
0
0.58_279.0486
1.71_144.0678
0.58_279.0486
0.49_381.0751
0.58
1.71
0.58
0.49
279.0486
144.0678
279.0486
381.0751
[M+H-2H2O]+
[M+2H]2+
[M+H+Na]2+
[M+Na]+
314.0613
286.1205
534.1010
358.0841
0
1
0
4
0.49_381.0751
0.49_381.0751
0.58_441.1012
0.58_441.1012
0.57_783.2171
6.83_961.5853
0.53_118.0751
0.49
0.49
0.58
0.58
0.57
6.83
0.53
381.0751
381.0751
441.1012
441.1012
783.2171
961.5853
118.0751
[M+H-2H2O]+
[M+K]+
[M+H+Na]2+
[M+Li]+
[M+H-H2O]+
[M+H]+
[M+2Na]2+
416.0896
342.1103
858.2066
434.0849
800.2164
960.5769
190.1722
4
4
0
0
4
1
1
7.02_937.5846
5.84_463.3213
5.84_463.3213
7.02
5.84
5.84
937.5846
463.3213
463.3213
[M+H]+
[M+Li]+
[M+H-H2O]+
936.5810
456.3051
480.3239
3
0
0
Tentative Identity
Empirical
Formula
Class
Broad
Class
GL
GL
GL
GP
GP
Overexpressed
In:
HBW
HBW
HBW
HBW
HBW
HBW
HBW
13 DG derivatives
13 DG derivatives
7 PA derivatives
PA(16:0/16:0)[rac]
PG(17:0/14:1(9Z))
12 PE derivatives, 1 PE N-methyl derivative, 26 PC
derivatives
5 nucleosides and derivatives
Aminoglycoside (structurally similar to Gentamicin
C2)
Tumonoic Acid I
Dodecaprenyl diphosphate
C37H66O5
C37H66O5
C39H73O8P
C35H69O8P
C37H75NO10P
C42H82NO10P
C10H13N5O4
GP
ON
HBW
HBW
PL
PL
C20H41N5O7
C27H47NO7
C60H100O7P2
ON
ON
PR
PL
PL
PL
C25H46O4
C41H72NO8P
C39H76NO8P
C40H80NO8P
C43H70NO8P
GL
GP
GP
GP
GP
HBW
HBW
HBW
SBW
SBW
SBW
SBW
SBW
SBW
SBW
SBW
2 MG derivatives
21 PE derivatives
21 PE derivatives
PE(17:0/18:0)[U]
8 PE derivatives
4 PE N-methyl derivatives, 2 PE derivatives, 37 PC
derivatives
3 PC derivatives, 2 PE derivatives
7-Aminomethyl-7-carbaguanine
Oxdemetonmethyl
Organosulfur derivative (structurally similar to
Rofecoxib)
24 flavonoids/ methylflavonoids and derivatives
12 flavonoid glucosides and derivatives
5,7-Dihydroxyflavone 7-benzoate
Flavonoid derivative (structurally similar to
Calomelanol D)
25 tetramethylflavonoids and derivatives
3 flavonoid glucosides and derivatives
16 flavonoid glucosides and derivatives
5 flavonoid glucosides and derivatives
Megalomicin C1
Caryophyllene [t(-)]
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Galactosylalpha-1-6-Galactosyl-beta-1)-glycerol
24,24-Difluoro-1,25,26-trihydroxyvitamin D3
Vitamin D derivative (structurally similar to EB 1213)
C42H80NO8P
C42H72NO8P
C7H9N5O
C6H15O4PS2
GP
GP
ON
OS
SBW
SBW
SBW
SBW
PL
PL
PL
PL
C17H14O4S
C17H18O4
C24H22O14
C22H14O5
OS
PK
PK
PK
SBW
SBW
SBW
SBW
PL
PL
PL
PL
C24H16O7
C19H18O6
C36H42O24
C20H18O11
C38H40O19
C48H84N2O17
C14H22
PK
PK
PK
PK
PK
PK
PR
SBW
SBW
SBW
SBW
SBW
SBW
SBW
PL
PL
PL
PL
PL
PL
PL
C51H84O15
C26H42F2O4
C31H44O4
SL
ST
ST
SBW
SBW
SBW
PL
NP
NP
PL
PL
PL
PL
PL
PL
PL
PL
PL
PL