| SpectraBase Compound ID | 3JSUxr9hq4N |
|---|---|
| InChI | InChI=1S/C58H101O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-48-67-49-51(50-68-71(65,66)70-58-56(63)54(61)53(60)55(62)57(58)64)69-52(59)47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,32,34,38,40,51,53-58,60-64H,3-4,6,8-10,12,14-16,18,20-22,24,26,29-31,33,35-37,39,41-50H2,1-2H3,(H,65,66)/b7-5-,13-11-,19-17-,25-23-,28-27-,34-32-,40-38- |
| InChIKey | KMZBLJUSNPXWPB-AZZWQOAENA-N |
| Mol Weight | 1021.4 g/mol |
| Molecular Formula | C58H101O12P |
| Exact Mass | 1020.703066 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 4NDoLmjbvqC |
|---|---|
| Name | PI O-26:7_23:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1020.703065678 u |
| Formula | C58H101O12P |
| InChI | InChI=1S/C58H101O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-48-67-49-51(50-68-71(65,66)70-58-56(63)54(61)53(60)55(62)57(58)64)69-52(59)47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,32,34,38,40,51,53-58,60-64H,3-4,6,8-10,12,14-16,18,20-22,24,26,29-31,33,35-37,39,41-50H2,1-2H3,(H,65,66)/b7-5-,13-11-,19-17-,25-23-,28-27-,34-32-,40-38- |
| InChIKey | KMZBLJUSNPXWPB-AZZWQOAENA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |