. 2011 Nov 15;158(1):324–339. doi: 10.1104/pp.111.190280

Table II. Lipids detected by ESI MS/MS negative ion precursor ion scans, Pre 291.2, Pre 293.2, and Pre 295.2.

Supplemental Tables S3 and S4 indicate the compounds detected in a simplified form. M, Mass spectrometry abbreviation used for molecule, used to indicate the uncharged molecule.

No.^a	M Mass	M Formula	Identification	Detection Method^b	Identification; Evidence^c
1	771	C42H78O9PN	18:3-O/16:0 PC	Pre 293.2, [M + C₂H₃O₂]⁻	Tentative; Supplemental Table S1
2	793	C44H76O9PN	18:3-O/18:3 PC	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
3	795	C44H78O9PN	18:3-O/18:2 PC	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
4	787	C42H78O10PN	18:3-2O/16:0 PC	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
5	809	C44H76O10PN	18:3-2O/18:3 PC	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
6	811	C44H78O10PN	18:3-2O/18:2 PC	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
7	773	C42H80O9PN	18:2-O/16:0 PC	Pre 295.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
8	795	C44H78O9PN	18:2-O/18:3 PC	Pre 295.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
9	797	C44H80O9PN	18:2-O/18:2 PC	Pre 295.2, [M + C₂H₃O₂]⁻	Tentative; Supplemental Table S1
10	789	C42H80O10PN	18:2-2O/16:0 PC	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
11	811	C44H78O10PN	18:2-2O/18:3 PC	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
12	813	C44H80O10PN	18:2-2O/18:2 PC	Pre 293.2, [M + C₂H₃O₂]⁻	Tentative; Supplemental Table S1
13	729	C39H72O9PN	18:3-O/16:0 PE	Pre 293.2, [M − H]⁻	Supplemental Table S1
14	751	C41H70O9PN	18:3-O/18:3 PE	Pre 293.2, [M − H]⁻	Supplemental Table S1
15	753	C41H72O9PN	18:3-O/18:2 PE	Pre 293.2, [M − H]⁻	Supplemental Table S1
16	745	C39H72O10PN	18:3-2O/16:0 PE	Pre 291.2, [M − H]⁻	Supplemental Table S1
17	767	C41H70O10PN	18:3-2O/18:3 PE	Pre 291.2, [M − H]⁻	Supplemental Table S1
18	769	C41H72O10PN	18:3-2O/18:2 PE	Pre 291.2, [M − H]⁻	Supplemental Table S1
19	731	C39H74O9PN	18:2-O/16:0 PE	Pre 295.2, [M − H]⁻	Supplemental Tables S1 and S2
20	753	C41H72O9PN	18:2-O/18:3 PE	Pre 295.2, [M − H]⁻	Supplemental Table S1
21	755	C41H74O9PN	18:2-O/18:2 PE	Pre 295.2, [M − H]⁻	Supplemental Table S1
22	747	C39H74O10PN	18:2-2O/16:0 PE	Pre 293.2, [M − H]⁻	Supplemental Tables S1 and S2
23	769	C41H72O10PN	18:2-2O/18:3 PE	Pre 293.2, [M − H]⁻	Tentative; Supplemental Table S1
24	771	C41H74O10PN	18:2-2O/18:2 PE	Pre 293.2, [M − H]⁻	Tentative; Supplemental Table S1
25	756	C40H69O11P	18:4-O/16:1 PG	Pre 291.2, [M − H]⁻	Buseman et al. (2006)
26	758	C40H71O11P	18:4-O/16:0 PG	Pre 291.2, [M − H]⁻	Buseman et al. (2006)
27	758	C40H71O11P	18:3-O/16:1 PG	Pre 293.2, [M − H]⁻	Supplemental Table S1
28	760	C40H73O11P	18:3-O/16:0 PG	Pre 293.2, [M − H]⁻	Supplemental Table S1
29	760	C40H73O11P	18:2-O/16:1 PG	Pre 295.2, [M − H]⁻	Supplemental Table S1
30	762	C40H75O11P	18:2-O/16:0 PG	Pre 295.2, [M − H]⁻	Supplemental Table S1
31*	776	C40H73O12P	18:2-2O/16:1 PG	Pre 293.2, [M − H]⁻	Supplemental Table S1
31*	776	C43H68O12	18:3-O/16:4-O MGDG	Pre 293.2, [M − H]⁻	Supplemental Table S1
32	778	C40H75O12P	18:2-2O/16:0 PG	Pre 293.2, [M − H]⁻	Supplemental Table S1
33	922	C49H78O16	18:4-O/16:3 DGDG	Pre 291.2, [M − H]⁻	Supplemental Table S1
34	928	C49H84O16	18:4-O/16:0 DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
35	936	C49H76O17	18:4-O/16:4-O DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Hisamatsu et al. (2005)
36	950	C51H82O16	18:4-O/18:3 DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Buseman et al. (2006)
37	964	C51H80O17	18:4-O/18:4-O DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Hisamatsu et al. (2005); Buseman et al. (2006)
38	924	C49H80O16	18:3-O/16:3 DGDG	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
39	930	C49H86O16	18:3-O/16:0 DGDG	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
40	938	C49H78O17	18:3-O/16:4-O DGDG	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
41	952	C51H84O16	18:3-O/18:3 DGDG	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
42	966	C51H82O17	18:3-O/18:4-O DGDG	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
43	940	C49H80O17	18:3-2O/16:3 DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
44	946	C49H86O17	18:3-2O/16:0 DGDG	Pre 291.2, [M − H]⁻	Supplemental Table S1
45′	954	C49H78O18	18:3-2O/16:4-O DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
45′	954	C49H78O18	18:4-O/16:3-2O DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
46	968	C51H84O17	18:3-2O/18:3 DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Buseman et al. (2006)
47	982	C51H82O18	18:3-2O/18:4-O DGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Buseman et al. (2006)
48	760	C43H68O11	18:4-O/16:3 MGDG	Pre 291.2, [M − H]⁻	Supplemental Table S2; Stelmach et al. (2001); Buseman et al. (2006)
49	774	C43H66O12	18:4-O/16:4-O MGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S2; Hisamatsu et al. (2003); Buseman et al. (2006)
50	788	C45H72O11	18:4-O/18:3 MGDG	Pre 291.2, [M − H]⁻	Buseman et al. (2006)
51	802	C45H70O12	18:4-O/18:4-O MGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S2; Hisamatsu et al. (2003); Buseman et al. (2006)
52	762	C43H70O11	18:3-O/16:3 MGDG	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
53	776	C43H68O12	18:3-O/16:4-O MGDG	Pre 293.2, [M + C₂H₃O₂]⁻	Tentative; Supplemental Table S1
54	790	C45H74O11	18:3-O/18:3 MGDG	Pre 293.2, [M − H]⁻	Supplemental Table S1
55	804	C45H72O12	18:3-O/18:4-O MGDG	Pre 293.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
56	778	C43H70O12	18:3-2O/16:3 MGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Buseman et al. (2006)
57	792	C43H68O13	18:3-2O/16:4-O MGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Buseman et al. (2006)
58	806	C45H74O12	18:3-2O/18:3 MGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Buseman et al. (2006)
59	820	C45H72O13	18:3-2O/18:4-O MGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Buseman et al. (2006)
60	992	C59H92O12	18:4-O/16:3/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
61	998	C59H98O12	18:4-O/16:3/16:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
62	1,026	C61H102O12	18:4-O/18:3/16:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
63a	1,054	C63H106O12	18:4-O/18:3/18:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
63b	1,054	C63H106O12	18:4-O/18:2/18:1 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
64	1,006	C59H90O13	18:4-O/16:4-O/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
65	1,010	C59H94O13	18:4-O/16:4-O/16:1 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
66	1,012	C59H96O13	18:4-O/16:4-O/16:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
67a	1,020	C59H88O14	18:4-O/16:4-O/16:4-O acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
67b	1,020	C61H96O12	18:4-O/18:3/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
68a	1,034	C61H94O13	18:4-O/16:4-O/18:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
68b	1,034	C61H94O13	18:4-O/18:4-O/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
69a	1,038	C61H98O13	18:4-O/16:4-O/18:1 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
69b	1,038	C61H98O13	18:4-O/18:4-O/16:1 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
70a	1,040	C61H100O13	18:4-O/16:4-O/18:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
70b	1,040	C61H100O13	18:4-O/18:4-O/16:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
71a	1,048	C61H92O14	18:4-O/18:4-O/16:4-O acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2; Andersson et al. (2006)
71b	1,048	C63H100O12	18:4-O/18:3/18:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
72a	1,062	C63H98O13	18:4-O/18:4-O/18:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
72b	1,062	C61H90O15	18:4-O/18:5-2O/16:4-O acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
73	1,068	C63H104O13	18:4-O/18:4-O/18:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
74	1,076	C63H96O14	18:4-O/18:4-O/18:4-O acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2; Kourtchenko et al. (2007)
75	1,016	C59H100O13	18:3-2O/16:0/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
76a	1,044	C61H104O13	18:3-2O/18:3/16:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
76b	1,044	C61H104O13	18:3-2O/18:0/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Tentative; Supplemental Table S1
77a	1,072	C63H108O13	18:3-2O/18:3/18:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
77b	1,072	C61H100O15	18:3-2O/18:2/16:3-2O acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
77c	1,072	C63H108O13	18:3-2O/18:2/18:1 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
78′	1,024	C59H92O14	18:3-2O/16:4-O/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
78′	1,024	C59H92O14	18:4-O/16:3-2O/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
79′	1,030	C59H98O14	18:3-2O/16:4-O/16:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
79′	1,030	C59H98O14	18:4-O/16:3-2O/16:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
80a′	1,052	C61H96O14	18:3-2O/16:4-O/18:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
80a′	1,052	C61H96O14	18:4-O/16:3-2O/18:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
80b	1,052	C61H96O14	18:3-2O/18:4-O/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
81a	1,070	C61H98O15	18:3-2O/16:3-2O/18:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
81b	1,070	C61H98O15	18:3-2O/18:3-2O/16:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Tentative; Supplemental Table S1
81c	1,070	C63H106O13	18:3-2O/18:2/18:2 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
82′	1,084	C61H96O16	18:3-2O/16:3-2O/18:4-O acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
82′	1,084	C61H96O16	18:3-2O/18:3-2O/16:4-O acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
83a	1,058	C61H102O14	18:3-2O/18:4-O/16:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
83b	1,058	C61H102O14	18:3-2O/16:4-O/18:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Tentative; Supplemental Table S1
84a	1,066	C61H94O15	18:3-2O/18:4-O/16:4-O acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
84b	1,066	C63H102O13	18:3-2O/18:3/18:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Tables S1 and S2
85	1,080	C63H100O14	18:3-2O/18:4-O/18:3 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1
86	1,086	C63H106O14	18:3-2O/18:4-O/18:0 acMGDG	Pre 291.2, [M + C₂H₃O₂]⁻	Supplemental Table S1

Each number (1–86) represents a peak observed in triple quadrupole MS spectra (Fig. 1). An asterisk indicates peaks resulting from two compounds of different lipid classes with the same ion mass. A prime symbol indicates peaks with at least two possible identifications, where it is unclear whether the peak represents one or both compounds. Numbers followed by a, b, or c signify that accurate m/z analysis indicates that the peak represents multiple lipid species detected by the stated precursor scan (Supplemental Tables S1 and S2).

Peaks were identified in triple quadrupole MS spectra with three negative precursor scans, Pre 291.2, Pre 293.2, and Pre 295.2; each species was observed as the [M − H]⁻/or [M + C₂H₃O₂]⁻ ion.

QTOF MS peak data are provided in Supplemental Table S1. FTICR MS peak data are provided in Supplemental Table S2. Peak identification is indicated as “tentative” if QTOF MS m/z values for one acyl group (or more) were greater than 10 ppm from the theoretical m/z and the compound was not previously identified or identified by accurate m/z of the intact compound in FTICR MS spectra. Previously identified peaks/compounds are marked with corresponding references.