| SpectraBase Compound ID | 3eMmoHD5jaH |
|---|---|
| InChI | InChI=1S/C59H97O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-53(60)70-52(51-69-72(66,67)71-59-57(64)55(62)54(61)56(63)58(59)65)50-68-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,28-31,34,36,40,42,52,54-59,61-65H,3-4,6,8-10,12,14-15,20-21,26-27,32-33,35,37-39,41,43-51H2,1-2H3,(H,66,67)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,36-34-,42-40- |
| InChIKey | CCKQCAIFNRNPPW-LPHQGRMANA-N |
| Mol Weight | 1029.4 g/mol |
| Molecular Formula | C59H97O12P |
| Exact Mass | 1028.671766 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BzMoy8nuAiT |
|---|---|
| Name | PI O-24:3_26:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1028.671765549 u |
| Formula | C59H97O12P |
| InChI | InChI=1S/C59H97O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-53(60)70-52(51-69-72(66,67)71-59-57(64)55(62)54(61)56(63)58(59)65)50-68-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,28-31,34,36,40,42,52,54-59,61-65H,3-4,6,8-10,12,14-15,20-21,26-27,32-33,35,37-39,41,43-51H2,1-2H3,(H,66,67)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,36-34-,42-40- |
| InChIKey | CCKQCAIFNRNPPW-LPHQGRMANA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCOCC(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 |