| SpectraBase Compound ID | 58MyuilQUJ |
|---|---|
| InChI | InChI=1S/C47H91O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h39,42-47,50-54H,3-38H2,1-2H3,(H,55,56) |
| InChIKey | ALFWUJLYFILPCW-UHFFFAOYNA-N |
| Mol Weight | 895.2 g/mol |
| Molecular Formula | C47H91O13P |
| Exact Mass | 894.61973 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2GSOXROALxx |
|---|---|
| Name | PI 17:0_21:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 894.619729975 u |
| Formula | C47H91O13P |
| InChI | InChI=1S/C47H91O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h39,42-47,50-54H,3-38H2,1-2H3,(H,55,56) |
| InChIKey | ALFWUJLYFILPCW-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 | CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)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 |