| SpectraBase Compound ID | GmtShBDxQww |
|---|---|
| InChI | InChI=1S/C71H122NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-71(74)80-69(68-79-81(75,76)78-66-65-72)67-77-70(73)63-61-59-57-55-53-51-49-47-45-43-41-39-37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29,31,33-34,36,38,42,44,48,50,69H,3-4,6,8-10,12,14-16,18,20-21,26-28,30,32,35,37,39-41,43,45-47,49,51-68,72H2,1-2H3,(H,75,76)/b7-5-,13-11-,19-17-,24-22-,25-23-,31-29-,34-33-,38-36-,44-42-,50-48- |
| InChIKey | YZVCCYYQBMCVJM-FBFBKJABNA-N |
| Mol Weight | 1148.7 g/mol |
| Molecular Formula | C71H122NO8P |
| Exact Mass | 1147.890807 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2k7inskGFsG |
|---|---|
| Name | PE 30:1_36:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1147.890806882 u |
| Formula | C71H122NO8P |
| InChI | InChI=1S/C71H122NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-71(74)80-69(68-79-81(75,76)78-66-65-72)67-77-70(73)63-61-59-57-55-53-51-49-47-45-43-41-39-37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29,31,33-34,36,38,42,44,48,50,69H,3-4,6,8-10,12,14-16,18,20-21,26-28,30,32,35,37,39-41,43,45-47,49,51-68,72H2,1-2H3,(H,75,76)/b7-5-,13-11-,19-17-,24-22-,25-23-,31-29-,34-33-,38-36-,44-42-,50-48- |
| InChIKey | YZVCCYYQBMCVJM-FBFBKJABNA-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/CCCCCCCCCCCCCCCCCC(=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 |