| SpectraBase Compound ID | 6HlEmslgkE9 |
|---|---|
| InChI | InChI=1S/C73H122NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-73(76)82-71(70-81-83(77,78)80-68-67-74)69-79-72(75)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,28-29,31-32,34-35,37-38,40-41,44,46,50,52,71H,3-4,6,8-10,12,14-16,18,20-21,26-27,30,33,36,39,42-43,45,47-49,51,53-70,74H2,1-2H3,(H,77,78)/b7-5-,13-11-,19-17-,24-22-,25-23-,29-28-,32-31-,35-34-,38-37-,41-40-,46-44-,52-50- |
| InChIKey | AYOZKQDWKGDTFB-GLDUVLFKNA-N |
| Mol Weight | 1172.8 g/mol |
| Molecular Formula | C73H122NO8P |
| Exact Mass | 1171.890807 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Ibwg7j7Vlzw |
|---|---|
| Name | PE 26:1_42:11 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1171.890806882 u |
| Formula | C73H122NO8P |
| InChI | InChI=1S/C73H122NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-73(76)82-71(70-81-83(77,78)80-68-67-74)69-79-72(75)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,28-29,31-32,34-35,37-38,40-41,44,46,50,52,71H,3-4,6,8-10,12,14-16,18,20-21,26-27,30,33,36,39,42-43,45,47-49,51,53-70,74H2,1-2H3,(H,77,78)/b7-5-,13-11-,19-17-,24-22-,25-23-,29-28-,32-31-,35-34-,38-37-,41-40-,46-44-,52-50- |
| InChIKey | AYOZKQDWKGDTFB-GLDUVLFKNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |