| SpectraBase Compound ID | 6U1hCxN0fWE |
|---|---|
| InChI | InChI=1S/C63H112NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-62(65)69-59-61(60-71-73(67,68)70-58-57-64)72-63(66)56-54-52-50-48-46-44-42-40-37-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,37,40,44,46,50,52,61H,3-5,7,9-11,13,15-17,19,22,24-36,38-39,41-43,45,47-49,51,53-60,64H2,1-2H3,(H,67,68)/b8-6-,14-12-,20-18-,23-21-,40-37-,46-44-,52-50- |
| InChIKey | YIKHHGFUTDZQIZ-IEMHTFOWNA-N |
| Mol Weight | 1042.6 g/mol |
| Molecular Formula | C63H112NO8P |
| Exact Mass | 1041.812557 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JiWICN5sWQr |
|---|---|
| Name | PE 36:1_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1041.812556560 u |
| Formula | C63H112NO8P |
| InChI | InChI=1S/C63H112NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-62(65)69-59-61(60-71-73(67,68)70-58-57-64)72-63(66)56-54-52-50-48-46-44-42-40-37-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,37,40,44,46,50,52,61H,3-5,7,9-11,13,15-17,19,22,24-36,38-39,41-43,45,47-49,51,53-60,64H2,1-2H3,(H,67,68)/b8-6-,14-12-,20-18-,23-21-,40-37-,46-44-,52-50- |
| InChIKey | YIKHHGFUTDZQIZ-IEMHTFOWNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=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 |