| SpectraBase Compound ID | 7cqzkgn2ZGo |
|---|---|
| InChI | InChI=1S/C61H104NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-66-58-60(59-68-70(64,65)67-57-55-62)69-61(63)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-27,29-30,32,36,38,42,44,60H,3-5,7,9-11,13,16,19,22,25,28,31,33-35,37,39-41,43,45-59,62H2,1-2H3,(H,64,65)/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-,38-36-,44-42- |
| InChIKey | YYMYOSDLOXHUEH-URTTUPDXNA-N |
| Mol Weight | 994.5 g/mol |
| Molecular Formula | C61H104NO7P |
| Exact Mass | 993.755042 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1VWq8KRZRmF |
|---|---|
| Name | PE O-28:3_28:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 993.755041684 u |
| Formula | C61H104NO7P |
| InChI | InChI=1S/C61H104NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-56-66-58-60(59-68-70(64,65)67-57-55-62)69-61(63)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-27,29-30,32,36,38,42,44,60H,3-5,7,9-11,13,16,19,22,25,28,31,33-35,37,39-41,43,45-59,62H2,1-2H3,(H,64,65)/b8-6-,14-12-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-,38-36-,44-42- |
| InChIKey | YYMYOSDLOXHUEH-URTTUPDXNA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\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 |