| SpectraBase Compound ID | IHHP0FMhcO0 |
|---|---|
| InChI | InChI=1S/C23H43O13P/c1-3-5-7-9-11-16(24)33-13-15(35-17(25)12-10-8-6-4-2)14-34-37(31,32)36-23-21(29)19(27)18(26)20(28)22(23)30/h15,18-23,26-30H,3-14H2,1-2H3,(H,31,32) |
| InChIKey | YHYSHACUXXGZRM-UHFFFAOYNA-N |
| Mol Weight | 558.6 g/mol |
| Molecular Formula | C23H43O13P |
| Exact Mass | 558.244128 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DBo0Yz4OyLP |
|---|---|
| Name | PI 7:0_7:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 558.244128430 u |
| Formula | C23H43O13P |
| InChI | InChI=1S/C23H43O13P/c1-3-5-7-9-11-16(24)33-13-15(35-17(25)12-10-8-6-4-2)14-34-37(31,32)36-23-21(29)19(27)18(26)20(28)22(23)30/h15,18-23,26-30H,3-14H2,1-2H3,(H,31,32) |
| InChIKey | YHYSHACUXXGZRM-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 | CCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |