| SpectraBase Compound ID | 62UBIItaLRQ |
|---|---|
| InChI | InChI=1S/C58H96NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59)54-64-57(60)50-48-46-44-42-40-38-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,30-31,33-34,36-37,56H,3-4,6,8-10,12,14-15,20,23,26,29,32,35,38-55,59H2,1-2H3,(H,62,63)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36- |
| InChIKey | IXBDBTOFEGTDHN-VXPBBEDENA-N |
| Mol Weight | 966.4 g/mol |
| Molecular Formula | C58H96NO8P |
| Exact Mass | 965.687356 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JiYO57VdgqE |
|---|---|
| Name | PE 17:1_36:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 965.687356045 u |
| Formula | C58H96NO8P |
| InChI | InChI=1S/C58H96NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59)54-64-57(60)50-48-46-44-42-40-38-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,30-31,33-34,36-37,56H,3-4,6,8-10,12,14-15,20,23,26,29,32,35,38-55,59H2,1-2H3,(H,62,63)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36- |
| InChIKey | IXBDBTOFEGTDHN-VXPBBEDENA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\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 |