| SpectraBase Compound ID | 7uISYIUjmLF |
|---|---|
| InChI | InChI=1S/C60H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26-27,29,33,35,39,41,45,47,59H,6-8,10,12-14,16,18-20,22,25,28,30-32,34,36-38,40,42-44,46,48-58H2,1-5H3/b11-9-,17-15-,23-21-,26-24-,29-27-,35-33-,41-39-,47-45- |
| InChIKey | IVXXGUUPVIGSCD-CFJJPVCQNA-N |
| Mol Weight | 984.5 g/mol |
| Molecular Formula | C60H106NO7P |
| Exact Mass | 983.770692 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Kp9mzj3HjjJ |
|---|---|
| Name | PC O-26:1_26:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 983.770691748 u |
| Formula | C60H106NO7P |
| InChI | InChI=1S/C60H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26-27,29,33,35,39,41,45,47,59H,6-8,10,12-14,16,18-20,22,25,28,30-32,34,36-38,40,42-44,46,48-58H2,1-5H3/b11-9-,17-15-,23-21-,26-24-,29-27-,35-33-,41-39-,47-45- |
| InChIKey | IVXXGUUPVIGSCD-CFJJPVCQNA-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+CH3COO]- |
| SMILES | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)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 |