| SpectraBase Compound ID | 7DJGI0y90oX |
|---|---|
| InChI | InChI=1S/C64H105O11P/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-64(68)75-61(57-71-62(66)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)59-73-76(69,70)72-58-60(56-65)74-63(67)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25-28,30-33,37,40,46,49,60-61,65H,4-6,8,11,13-15,17,20,22-24,29,34-36,38-39,41-45,47-48,50-59H2,1-3H3,(H,69,70)/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,49-46- |
| InChIKey | PGRRERXZEQUKEK-DXDUWTITNA-N |
| Mol Weight | 1081.5 g/mol |
| Molecular Formula | C64H105O11P |
| Exact Mass | 1080.739451 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DaHJp4E86KT |
|---|---|
| Name | HBMP 18:3_22:6_18:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1080.739451188 u |
| Formula | C64H105O11P |
| InChI | InChI=1S/C64H105O11P/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-64(68)75-61(57-71-62(66)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)59-73-76(69,70)72-58-60(56-65)74-63(67)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25-28,30-33,37,40,46,49,60-61,65H,4-6,8,11,13-15,17,20,22-24,29,34-36,38-39,41-45,47-48,50-59H2,1-3H3,(H,69,70)/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,49-46- |
| InChIKey | PGRRERXZEQUKEK-DXDUWTITNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCC\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 |