| SpectraBase Compound ID | 55FeMYK8VYi |
|---|---|
| InChI | InChI=1S/C58H104NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-50-57(60)64-54-56(55-66-68(62,63)65-53-52-59)67-58(61)51-49-47-45-43-41-39-37-35-32-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,32,35,39,41,45,47,56H,3-5,7,9-11,13,15-17,19,21-31,33-34,36-38,40,42-44,46,48-55,59H2,1-2H3,(H,62,63)/b8-6-,14-12-,20-18-,35-32-,41-39-,47-45- |
| InChIKey | UAYLDEBUAITJIP-IVAMYIEPNA-N |
| Mol Weight | 974.4 g/mol |
| Molecular Formula | C58H104NO8P |
| Exact Mass | 973.749956 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8MefwMMMhXv |
|---|---|
| Name | PE 31:0_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 973.749956303 u |
| Formula | C58H104NO8P |
| InChI | InChI=1S/C58H104NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-50-57(60)64-54-56(55-66-68(62,63)65-53-52-59)67-58(61)51-49-47-45-43-41-39-37-35-32-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,32,35,39,41,45,47,56H,3-5,7,9-11,13,15-17,19,21-31,33-34,36-38,40,42-44,46,48-55,59H2,1-2H3,(H,62,63)/b8-6-,14-12-,20-18-,35-32-,41-39-,47-45- |
| InChIKey | UAYLDEBUAITJIP-IVAMYIEPNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)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 |