| SpectraBase Compound ID | 7RB3sI6xfDU |
|---|---|
| InChI | InChI=1S/C52H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)64-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)42-62-45(53)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,44,47-52,55-59H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-43H2,1-2H3,(H,60,61)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35- |
| InChIKey | SMJGVXNFFICYOY-ZJWGFCQVNA-N |
| Mol Weight | 953.2 g/mol |
| Molecular Formula | C52H89O13P |
| Exact Mass | 952.60408 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 596qzIEJdaj |
|---|---|
| Name | PI 21:0_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 952.604079911 u |
| Formula | C52H89O13P |
| InChI | InChI=1S/C52H89O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)64-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)42-62-45(53)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,44,47-52,55-59H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-43H2,1-2H3,(H,60,61)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35- |
| InChIKey | SMJGVXNFFICYOY-ZJWGFCQVNA-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 | CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\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 |