| SpectraBase Compound ID | AnnNpXBU0JE |
|---|---|
| InChI | InChI=1S/C40H77O13P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-34(42)52-32(30-50-33(41)28-26-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h32,35-40,43-47H,3-31H2,1-2H3,(H,48,49) |
| InChIKey | ATHXFBGQNFOSCF-UHFFFAOYNA-N |
| Mol Weight | 797.0 g/mol |
| Molecular Formula | C40H77O13P |
| Exact Mass | 796.51018 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FpoqORMrKby |
|---|---|
| Name | PI 7:0_24:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 796.510179524 u |
| Formula | C40H77O13P |
| InChI | InChI=1S/C40H77O13P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-34(42)52-32(30-50-33(41)28-26-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h32,35-40,43-47H,3-31H2,1-2H3,(H,48,49) |
| InChIKey | ATHXFBGQNFOSCF-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 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)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 |