| SpectraBase Compound ID | 7nBSwXMiako |
|---|---|
| InChI | InChI=1S/C72H117O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-70(74)79-65-69(83-72(76)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)67-81-84(77,78)80-66-68(64-73)82-71(75)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,35-36,38-39,44-45,47-48,53-54,56-57,68-69,73H,4-7,10,13-16,19,22-25,28,31-34,37,40-43,46,49-52,55,58-67H2,1-3H3,(H,77,78)/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,39-36-,47-44-,48-45-,56-53-,57-54- |
| InChIKey | IDNDYJWGCYDFJF-IFIOGSQJNA-N |
| Mol Weight | 1189.7 g/mol |
| Molecular Formula | C72H117O11P |
| Exact Mass | 1188.833352 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EAumo09ocXJ |
|---|---|
| Name | HBMP 22:6_22:6_22:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1188.833351574 u |
| Formula | C72H117O11P |
| InChI | InChI=1S/C72H117O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-70(74)79-65-69(83-72(76)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)67-81-84(77,78)80-66-68(64-73)82-71(75)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,35-36,38-39,44-45,47-48,53-54,56-57,68-69,73H,4-7,10,13-16,19,22-25,28,31-34,37,40-43,46,49-52,55,58-67H2,1-3H3,(H,77,78)/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,39-36-,47-44-,48-45-,56-53-,57-54- |
| InChIKey | IDNDYJWGCYDFJF-IFIOGSQJNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CC\C=C/C\C=C/C\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 |