| SpectraBase Compound ID | 4pYUGDhijKN |
|---|---|
| InChI | InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- |
| InChIKey | SQRMMAQFAYUJEU-ZVJYVBFZNA-N |
| Mol Weight | 939.2 g/mol |
| Molecular Formula | C51H87O13P |
| Exact Mass | 938.58843 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | n1DHHgEMOG |
|---|---|
| Name | PI 20:0_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 938.588429846 u |
| Formula | C51H87O13P |
| InChI | InChI=1S/C51H87O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46-51,54-58H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- |
| InChIKey | SQRMMAQFAYUJEU-ZVJYVBFZNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |