| SpectraBase Compound ID | 5OuopcTj5fB |
|---|---|
| InChI | InChI=1S/C66H109O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-64(68)73-59-63(77-66(70)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,62-63,67H,4-6,8,11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-61H2,1-3H3,(H,71,72)/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45- |
| InChIKey | RZFVWWZAPLCURU-VETILFJWNA-N |
| Mol Weight | 1109.6 g/mol |
| Molecular Formula | C66H109O11P |
| Exact Mass | 1108.770751 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GNtXPo7asTq |
|---|---|
| Name | HBMP 20:0_20:5_20:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1108.770751317 u |
| Formula | C66H109O11P |
| InChI | InChI=1S/C66H109O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-64(68)73-59-63(77-66(70)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,62-63,67H,4-6,8,11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-61H2,1-3H3,(H,71,72)/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45- |
| InChIKey | RZFVWWZAPLCURU-VETILFJWNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\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 |