| SpectraBase Compound ID | JPUq5JLOvJw |
|---|---|
| InChI | InChI=1S/C66H103O11P/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-66(70)77-63(59-73-64(68)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-29,31,33-35,37,39,42,48,51,62-63,67H,4-6,13-15,22-24,30,32,36,38,40-41,43-47,49-50,52-61H2,1-3H3,(H,71,72)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,42-39-,51-48- |
| InChIKey | DLAQNDPUDQNDIX-USYUHGLXNA-N |
| Mol Weight | 1103.5 g/mol |
| Molecular Formula | C66H103O11P |
| Exact Mass | 1102.723801 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BTilS53sG0w |
|---|---|
| Name | HBMP 18:3_22:6_20:4 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1102.723801124 u |
| Formula | C66H103O11P |
| InChI | InChI=1S/C66H103O11P/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-66(70)77-63(59-73-64(68)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-29,31,33-35,37,39,42,48,51,62-63,67H,4-6,13-15,22-24,30,32,36,38,40-41,43-47,49-50,52-61H2,1-3H3,(H,71,72)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,42-39-,51-48- |
| InChIKey | DLAQNDPUDQNDIX-USYUHGLXNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(CO)COP(O)(=O)OCC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |