| SpectraBase Compound ID | 4IMxyP04oxR |
|---|---|
| InChI | InChI=1S/C30H62NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-25-35-27-29(28-37-39(33,34)36-26-24-31)38-30(32)23-21-19-8-6-4-2/h29H,3-28,31H2,1-2H3,(H,33,34) |
| InChIKey | ZIMYMWDLCMOBFL-UHFFFAOYNA-N |
| Mol Weight | 579.8 g/mol |
| Molecular Formula | C30H62NO7P |
| Exact Mass | 579.42639 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | G5Yy7AqP0ts |
|---|---|
| Name | PE O-17:0_8:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 579.426390331 u |
| Formula | C30H62NO7P |
| InChI | InChI=1S/C30H62NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-25-35-27-29(28-37-39(33,34)36-26-24-31)38-30(32)23-21-19-8-6-4-2/h29H,3-28,31H2,1-2H3,(H,33,34) |
| InChIKey | ZIMYMWDLCMOBFL-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |