| SpectraBase Compound ID | JIM2eOeZCh1 |
|---|---|
| InChI | InChI=1S/C77H154NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)86-75(74-85-87(81,82)84-72-71-78)73-83-76(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h75H,3-74,78H2,1-2H3,(H,81,82) |
| InChIKey | ZIJQXNDUOYIHRC-UHFFFAOYNA-N |
| Mol Weight | 1253.1 g/mol |
| Molecular Formula | C77H154NO8P |
| Exact Mass | 1252.141208 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LZCqt80sxSH |
|---|---|
| Name | PE 33:0_39:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1252.141207913 u |
| Formula | C77H154NO8P |
| InChI | InChI=1S/C77H154NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)86-75(74-85-87(81,82)84-72-71-78)73-83-76(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h75H,3-74,78H2,1-2H3,(H,81,82) |
| InChIKey | ZIJQXNDUOYIHRC-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |