Partial Spectra DB

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LMSD class = GP01
ID Name m/z Strategy Adduct Putative formula LMSD Class Confidence
LMPTD00000425 PC 16:0_20:4;OH #[M+HCOO]- |[iso-3] 842.5554 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000426 PC 16:0_22:6;OH #[M+HCOO]- |[iso-2] 866.5555 LC-MS/MS [M+HCOO]- C47H81O11NP- GP01
LMPTD00000427 PC 18:2_18:2;OH #[M+HCOO]- 842.5559 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000428 PC 18:0_18:2;OH #[M+HCOO]- 846.5866 LC-MS/MS [M+HCOO]- C45H85O11NP- GP01
LMPTD00000429 PC 16:0_20:4;OH #[M+HCOO]- |[iso-6] 842.5555 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000430 PC 16:0_18:2;OH #[M+HCOO]- |[iso-3] 818.5559 LC-MS/MS [M+HCOO]- C43H81O11NP- GP01
LMPTD00000431 PC 16:0_18:2;OH #[M+HCOO]- 818.5554 LC-MS/MS [M+HCOO]- C43H81O11NP- GP01
LMPTD00000432 PC 16:0_18:2;O2 #[M+HCOO]- 834.5505 LC-MS/MS [M+HCOO]- C43H81O12NP- GP01
LMPTD00000433 PC 16:0_18:2;O2 #[M+HCOO]- |[iso-3] 834.5516 LC-MS/MS [M+HCOO]- C43H81O12NP- GP01
LMPTD00000434 PC 18:0_20:4;OH #[M+HCOO]- |[iso-3] 870.5870 LC-MS/MS [M+HCOO]- C47H85O11NP- GP01
LMPTD00000435 PC 16:0_20:4;OH #[M+HCOO]- |[iso-4] 842.5554 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000436 PC 16:0_20:4;OH #[M+HCOO]- 842.5558 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000437 PC 16:0_20:4;OH #[M+HCOO]- |[iso-9] 842.5557 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000438 PC 16:0_18:2;O2 #[M+HCOO]- |[iso-2] 834.5506 LC-MS/MS [M+HCOO]- C43H81O12NP- GP01
LMPTD00000439 PC 16:0_18:2;OH #[M+HCOO]- |[iso-2] 818.5554 LC-MS/MS [M+HCOO]- C43H81O11NP- GP01
LMPTD00000440 PC 16:0_20:3;O2 #[M+HCOO]- |[iso-2] 860.5667 LC-MS/MS [M+HCOO]- C45H83O12NP- GP01
LMPTD00000441 PC 16:0_20:4;OH #[M+HCOO]- |[iso-8] 842.5557 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000442 PC 18:0_20:4;OH #[M+HCOO]- 870.5868 LC-MS/MS [M+HCOO]- C47H85O11NP- GP01
LMPTD00000443 PC 16:0_20:4;OH #[M+HCOO]- |[iso-7] 842.5556 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000444 PC 16:0_20:4;O2 #[M+HCOO]- |[iso-4] 858.5506 LC-MS/MS [M+HCOO]- C45H81O12NP- GP01
LMPTD00000445 PC 18:0_20:4;OH #[M+HCOO]- |[iso-2] 870.5868 LC-MS/MS [M+HCOO]- C47H85O11NP- GP01
LMPTD00000446 PC 18:0_18:2;O2 #[M+HCOO]- 862.5814 LC-MS/MS [M+HCOO]- C45H85O12NP- GP01
LMPTD00000447 PC 16:0_20:3;OH #[M+HCOO]- |[iso-2] 844.5726 LC-MS/MS [M+HCOO]- C45H83O11NP- GP01
LMPTD00000448 PC 16:0_20:3;OH #[M+HCOO]- 844.5717 LC-MS/MS [M+HCOO]- C45H83O11NP- GP01
LMPTD00000449 PC 16:0_20:4;O2 #[M+HCOO]- |[iso-3] 858.5504 LC-MS/MS [M+HCOO]- C45H81O12NP- GP01
LMPTD00000450 PC 18:0_20:4;O2 #[M+HCOO]- 886.5817 LC-MS/MS [M+HCOO]- C47H85O12NP- GP01
LMPTD00000451 PC 16:0_20:4;OH #[M+HCOO]- |[iso-2] 842.5553 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000452 PC 16:0_20:4;O2 #[M+HCOO]- |[iso-2] 858.5502 LC-MS/MS [M+HCOO]- C45H81O12NP- GP01
LMPTD00000453 PC 18:0_18:2;O2 #[M+HCOO]- |[iso-2] 862.5825 LC-MS/MS [M+HCOO]- C45H85O12NP- GP01
LMPTD00000454 PC 18:0_18:2;OH #[M+HCOO]- |[iso-2] 846.5869 LC-MS/MS [M+HCOO]- C45H85O11NP- GP01
LMPTD00000455 PC 16:0_22:6;OH #[M+HCOO]- 866.5553 LC-MS/MS [M+HCOO]- C47H81O11NP- GP01
LMPTD00000456 PC 16:0_20:4;O2 #[M+HCOO]- 858.5502 LC-MS/MS [M+HCOO]- C45H81O12NP- GP01
LMPTD00000457 PC 16:0_20:4;OH #[M+HCOO]- |[iso-5] 842.5555 LC-MS/MS [M+HCOO]- C45H81O11NP- GP01
LMPTD00000458 PC 16:0_20:3;O2 #[M+HCOO]- |[iso-3] 860.5678 LC-MS/MS [M+HCOO]- C45H83O12NP- GP01

Partial Spectra DB confidence stars:

  •  have head group/important substructure identified
    • e.g., oxCE with cholesterol main fragments, and precursor formula indicates there is a FA 18:2;O
    • This lipid is annotated as: CE 18:2;O [2 stars]
  •   have head group + some substructures identified, and the rest can be guessed from the formula
    • e.g., oxTG with one FA 18:1 and one FA 20:4;O with a water loss from FA 20:4;OH
    • From precursor formula, there should be an FA 16:0 but not identified (1 missing substructure)
    • This lipid is annotated as: TG 16:0_18:1_20:4;OH [3 stars]
  •  All substructures are identified, although some positions/connections have uncertainties
    • e.g., oxPE with PE head group, one FA 16:0, and one FA 18:3;O with corresponding water loss
    • All main substructures are identified. But sn1/sn2, location of the C=C, cis/trans, R/S not clear
    • This lipid is annotated as: PE 16:0_18:3;OH [4 stars]

Above identifications are adapted from the Lipostar identification system (PMID: 28471643) and tuned to fit the partially annotated features. The number of stars is associated with the level of assigned substructures, the higher the number of stars, the more detailed lipid substructure annotated.