Table 2 List of ions identified for REIMS MS/MS analysis based upon the S-plot p[1] and S-plot p(corr) values of each ion which identify the contribution of each ion to the variance of the observations and their reliability respectively. Additionally, the ∆ ppm of the accurate mass compared to the true mass of the assigned identifications is stated.
Marker | Ion bin category (Da) | Accurate mass (Da) | S-plot p[1] value | S-plot p(corr) value | ∆ ppm | Lipid identification(s) | Adduct(s) |
|---|---|---|---|---|---|---|---|
BRN 1 | 600.75 | 600.5116 | 0.319 | 0.953 | 0 | DG (18:0/18:0) (d5) | [M-H2O-H]− |
1 | Cer (d18:0/18:1) | [M + Cl]− | |||||
Cer (d18:1/18:0) | [M + Cl]− | ||||||
BRN 2 | 628.75 | 628.5427 | 0.144 | 0.907 | 2 | Cer (d18:1/20:0) | [M + Cl]− |
BRN 3 | 682.75 | 682.5913 | 0.180 | 0.903 | 0 | Cer (d18:1/24:1) | [M + Cl]− |
BRN 4 | 735.25 | 735.4758 | 0.171 | 0.938 | 2 | PA (18:1/18:1) | [M + Cl]− |
PA (18:2/18:0) | [M + Cl]− | ||||||
BRN 5 | 844.75 | 844.6450 | 0.157 | 0.906 | 1 | GluCer (d18:1/24:1) | [M + Cl]− |
HRT 1 | 669.25 | 669.4842 | 0.179 | 0.879 | — | N/A | N/A |
HRT 2 | 681.25 | 681.4861 | 0.312 | 0.852 | 0 | PA (O-16:0/20:4) | [M-H]− |
PA (P-18:0/18:3) | [M-H]− | ||||||
PA (P-18:1/18:2) | [M-H]− | ||||||
PA (18:1/18:1) | [M-H2O-H]− | ||||||
PA (18:2/18:0) | [M-H2O-H]− | ||||||
2 | PA (P-18:0/16:0) | [M + Na-2H]− | |||||
HRT 3 | 766.75 | 766.5408 | 0.262 | 0.938 | 2 | PC (20:4/16:0) | [M-CH3-H]− |
PE (20:3/18:1) | [M-H]− | ||||||
PE (20:4/18:0) | [M-H]− | ||||||
PE (22:4/16:0) | [M-H]− | ||||||
5 | PE (18:1/18:0) | [M + Na-2H]− | |||||
KID 1 | 740.75 | 740.5285 | 0.238 | 0.855 | 6 | PE (18:2:18:1) | [M-H]− |
PE (18:3/18:0) | [M-H]− | ||||||
PE (20:3/16:0) | [M-H]− | ||||||
7 | PC (18:3/16:0) | [M-CH3-H]− | |||||
9 | PE (18:0/16:0) | [M + Na-2H]− | |||||
PE-NMe2 (16:0/16:0) | [M + Na-2H]− | ||||||
LG 1 | 642.25 | 642.4875 | 0.314 | 0.807 | — | N/A | N/A |
LG 2 | 687.75 | 687.5363 | 0.278 | 0.895 | 4 | PA (O-18:0/18:1) | [M-H]− |
PA (P-18:0/18:0) | [M-H]− | ||||||
PA (P-20:0/16:0) | [M-H]− | ||||||
LG 3 | 818.75 | 818.7625 | 0.197 | 0.935 | — | N/A | N/A |
LIV 1 | 727.75 | 727.5286 | 0.233 | 0.855 | 0 | PA (O-18:0/20:3) (OH) | [M-H]− |
PA (20:0/18:2) | [M-H]− | ||||||
PA (20:1/18:1) | [M-H]− | ||||||
PA (20:2/18:0) | [M-H]− | ||||||
PA (22:2/16:0) | [M-H]− | ||||||
5 | PE (18:1/18:0) | [M-NH4]− | |||||
LIV 2 | 749.75 | 749.5130 | 0.266 | 0.967 | 0 | PA (20:3/20:2) | [M-H]− |
PA (20:4/20:1) | [M-H]− | ||||||
PA (20:5/20:0) | [M-H]− | ||||||
PA (22:4/18:1) | [M-H]− | ||||||
PA (22:5/18:0) | [M-H]− | ||||||
3 | PA (20:0/18:2) | [M + Na-2H]− | |||||
5 | PE (20:3/18:1) | [M-NH4]− | |||||
PE (20:4/18:0) | [M-NH4]− | ||||||
LIV 3 | 775.75 | 775.5306 | 0.239 | 0.960 | 2 | PE (22:5/18:0) | [M-NH4]− |
3 | PA (22:5/20:1) | [M-H]− | |||||
PA (22:6/20:0) | [M-H]− | ||||||
4 | MGDG (18:2/16:0) | [M + Na-2H]− | |||||
6 | PA (20:3/20:0) | [M + Na-2H]− | |||||
8 | MGDG (18:3/18:2) | [M-H]− | |||||
LIV 4 | 833.75 | 833.6292 | 0.280 | 0.772 | 2 | PG (20:0/20:0) | [M-H]− |
PG (22:0/18:0) | [M-H]− |
