| SpectraBase Compound ID | 4fxds43XLXH |
|---|---|
| InChI | InChI=1S/C46H89O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38,41-46,49-53H,3-37H2,1-2H3,(H,54,55) |
| InChIKey | DMHCIHNLPQMIEE-UHFFFAOYNA-N |
| Mol Weight | 881.2 g/mol |
| Molecular Formula | C46H89O13P |
| Exact Mass | 880.60408 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JXmtGdF2FZJ |
|---|---|
| Name | PI 16:0_21:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 880.604079911 u |
| Formula | C46H89O13P |
| InChI | InChI=1S/C46H89O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38,41-46,49-53H,3-37H2,1-2H3,(H,54,55) |
| InChIKey | DMHCIHNLPQMIEE-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)CCCCCCCCCCCCCCC)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 |