| SpectraBase Compound ID | D81bQcGBHkV |
|---|---|
| InChI | InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(28)38-18(16-36-19(27)4-2)17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1-2H3,(H,34,35) |
| InChIKey | SJWGZFNNWOQLPP-UHFFFAOYNA-N |
| Mol Weight | 600.6 g/mol |
| Molecular Formula | C26H49O13P |
| Exact Mass | 600.291079 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CxEMHeDoy54 |
|---|---|
| Name | PI 3:0_14:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 600.291078623 u |
| Formula | C26H49O13P |
| InChI | InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-20(28)38-18(16-36-19(27)4-2)17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1-2H3,(H,34,35) |
| InChIKey | SJWGZFNNWOQLPP-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 | CCCCCCCCCCCCCC(=O)OC(COC(=O)CC)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 |