| SpectraBase Compound ID | 7eIM3i02qGj |
|---|---|
| InChI | InChI=1S/C53H103O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-47(55)65-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)43-63-46(54)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h45,48-53,56-60H,3-44H2,1-2H3,(H,61,62) |
| InChIKey | BJOOOGIDLXYUBK-UHFFFAOYNA-N |
| Mol Weight | 979.4 g/mol |
| Molecular Formula | C53H103O13P |
| Exact Mass | 978.71363 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Il9eLI34pBy |
|---|---|
| Name | PI 21:0_23:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 978.713630362 u |
| Formula | C53H103O13P |
| InChI | InChI=1S/C53H103O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-47(55)65-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)43-63-46(54)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h45,48-53,56-60H,3-44H2,1-2H3,(H,61,62) |
| InChIKey | BJOOOGIDLXYUBK-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)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 |