| SpectraBase Compound ID | LEfGkmkULXn |
|---|---|
| InChI | InChI=1S/C56H95O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(57)67-49(48-66-69(63,64)68-56-54(61)52(59)51(58)53(60)55(56)62)47-65-46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,31,33,37,39,49,51-56,58-62H,3-4,6,8-10,12,14-16,18,21,25,28-30,32,34-36,38,40-48H2,1-2H3,(H,63,64)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,33-31-,39-37- |
| InChIKey | PBYUXXZTXXAIJO-DTHFXYLSNA-N |
| Mol Weight | 991.3 g/mol |
| Molecular Formula | C56H95O12P |
| Exact Mass | 990.656115 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 | I8a8k9Oz4Dy |
|---|---|
| Name | PI O-21:1_26:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 990.656115485 u |
| Formula | C56H95O12P |
| InChI | InChI=1S/C56H95O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(57)67-49(48-66-69(63,64)68-56-54(61)52(59)51(58)53(60)55(56)62)47-65-46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,31,33,37,39,49,51-56,58-62H,3-4,6,8-10,12,14-16,18,21,25,28-30,32,34-36,38,40-48H2,1-2H3,(H,63,64)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,33-31-,39-37- |
| InChIKey | PBYUXXZTXXAIJO-DTHFXYLSNA-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 | CCCCCCCCC\C=C/CCCCCCCCCCOCC(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 |