| SpectraBase Compound ID | 9uTLuzEti0q |
|---|---|
| InChI | InChI=1S/C53H81O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-47(54)64-46(45-63-66(60,61)65-53-51(58)49(56)48(55)50(57)52(53)59)44-62-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,28,30-31,33-34,36-37,39,46,48-53,55-59H,3-4,9-10,15-16,21,24,27,29,32,35,38,40-45H2,1-2H3,(H,60,61)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,30-28-,33-31-,36-34-,39-37- |
| InChIKey | RNABZQZVBYPGFS-CZHBQBRUNA-N |
| Mol Weight | 941.2 g/mol |
| Molecular Formula | C53H81O12P |
| Exact Mass | 940.546565 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9jt2bBsDImx |
|---|---|
| Name | PI O-18:5_26:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 940.546565034 u |
| Formula | C53H81O12P |
| InChI | InChI=1S/C53H81O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-47(54)64-46(45-63-66(60,61)65-53-51(58)49(56)48(55)50(57)52(53)59)44-62-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,28,30-31,33-34,36-37,39,46,48-53,55-59H,3-4,9-10,15-16,21,24,27,29,32,35,38,40-45H2,1-2H3,(H,60,61)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,30-28-,33-31-,36-34-,39-37- |
| InChIKey | RNABZQZVBYPGFS-CZHBQBRUNA-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/C\C=C/C\C=C/CCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\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 |