| SpectraBase Compound ID | C7lZyv4NwDP |
|---|---|
| InChI | InChI=1S/C51H99O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(53)63-43(41-61-44(52)39-37-35-33-31-29-16-14-12-10-8-6-4-2)42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58/h43,46-51,54-58H,3-42H2,1-2H3,(H,59,60) |
| InChIKey | QVMGYOIXWRQLFC-UHFFFAOYNA-N |
| Mol Weight | 951.3 g/mol |
| Molecular Formula | C51H99O13P |
| Exact Mass | 950.68233 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1AIS9O4uJE6 |
|---|---|
| Name | PI 15:0_27:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 950.682330233 u |
| Formula | C51H99O13P |
| InChI | InChI=1S/C51H99O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(53)63-43(41-61-44(52)39-37-35-33-31-29-16-14-12-10-8-6-4-2)42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58/h43,46-51,54-58H,3-42H2,1-2H3,(H,59,60) |
| InChIKey | QVMGYOIXWRQLFC-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)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 |