Partial Spectra DB

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LMSD class = ST01
ID Name m/z Strategy Adduct Putative formula LMSD Class Confidence
LMPTD00000377 CE 20:4;OH,OH #[M+Na]+ |[iso-2] 727.5632 LC-MS/MS [M+Na]+ C47H76O4Na+ ST01
LMPTD00000378 CE 20:5;OH,OH #[M+Na]+ 725.5471 LC-MS/MS [M+Na]+ C47H74O4Na+ ST01
LMPTD00000379 CE 20:4;O3 #[M+Na]+ |[iso-2] 743.5580 LC-MS/MS [M+Na]+ C47H76O5Na+ ST01
LMPTD00000380 CE 18:2;OH,OH #[M+Na]+ 703.5631 LC-MS/MS [M+Na]+ C45H76O4Na+ ST01
LMPTD00000381 CE 18:1;OH #[M+Na]+ 689.5838 LC-MS/MS [M+Na]+ C45H78O3Na+ ST01
LMPTD00000382 CE 20:4;OH,OH #[M+Na]+ 727.5627 LC-MS/MS [M+Na]+ C47H76O4Na+ ST01
LMPTD00000383 CE 20:4;OH,OH #[M+Na]+ |[iso-3] 727.5637 LC-MS/MS [M+Na]+ C47H76O4Na+ ST01
LMPTD00000384 CE 18:3;O2 #[M+Na]+ 701.5473 LC-MS/MS [M+Na]+ C45H74O4Na+ ST01
LMPTD00000385 CE 20:4;O2 #[M+Na]+ |[iso-2] 727.5629 LC-MS/MS [M+Na]+ C47H76O4Na+ ST01
LMPTD00000386 CE 20:5;OH,OH #[M+Na]+ |[iso-2] 725.5471 LC-MS/MS [M+Na]+ C47H74O4Na+ ST01
LMPTD00000387 CE 18:2;oxo #[M+Na]+ 685.5526 LC-MS/MS [M+Na]+ C45H74O3Na+ ST01
LMPTD00000388 CE 18:3;OH,OH #[M+Na]+ 701.5476 LC-MS/MS [M+Na]+ C45H74O4Na+ ST01
LMPTD00000389 CE 20:4;OH #[M+Na]+ 711.5675 LC-MS/MS [M+Na]+ C47H76O3Na+ ST01
LMPTD00000390 CE 20:5;O2 #[M+Na]+ |[iso-2] 725.5474 LC-MS/MS [M+Na]+ C47H74O4Na+ ST01
LMPTD00000391 CE 20:3;OH #[M+Na]+ 713.5835 LC-MS/MS [M+Na]+ C47H78O3Na+ ST01
LMPTD00000392 CE 20:5;O2 #[M+Na]+ 725.5470 LC-MS/MS [M+Na]+ C47H74O4Na+ ST01
LMPTD00000393 CE 20:4;OH #[M+Na]+ |[iso-2] 711.5678 LC-MS/MS [M+Na]+ C47H76O3Na+ ST01
LMPTD00000394 CE 18:2;OH,OH #[M+Na]+ |[iso-2] 703.5634 LC-MS/MS [M+Na]+ C45H76O4Na+ ST01
LMPTD00000395 CE 20:4;O2 #[M+Na]+ 727.5624 LC-MS/MS [M+Na]+ C47H76O4Na+ ST01
LMPTD00000396 CE 20:5;OH #[M+Na]+ 709.5520 LC-MS/MS [M+Na]+ C47H74O3Na+ ST01
LMPTD00000397 CE 5:0;oxo #[M+Na]+ 507.3808 LC-MS/MS [M+Na]+ C32H52O3Na+ ST01
LMPTD00000398 CE 18:3;OH #[M+Na]+ 685.5525 LC-MS/MS [M+Na]+ C45H74O3Na+ ST01
LMPTD00000399 CE 9:0;oxo #[M+Na]+ 563.4433 LC-MS/MS [M+Na]+ C36H60O3Na+ ST01
LMPTD00000400 CE 20:4;O3 #[M+Na]+ 743.5578 LC-MS/MS [M+Na]+ C47H76O5Na+ ST01
LMPTD00000401 CE 22:6;OH #[M+Na]+ 735.5674 LC-MS/MS [M+Na]+ C49H76O3Na+ ST01
LMPTD00000402 CE 22:6;OH,OH #[M+Na]+ 751.5626 LC-MS/MS [M+Na]+ C49H76O4Na+ ST01
LMPTD00000403 CE 20:4;O2 #[M+Na]+ |[iso-3] 727.5632 LC-MS/MS [M+Na]+ C47H76O4Na+ ST01

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.