| SpectraBase Compound ID | KJsMv7lPO9S |
|---|---|
| InChI | InChI=1S/C70H116NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-70(73)79-68(67-78-80(74,75)77-65-64-71)66-76-69(72)62-60-58-56-54-52-50-48-46-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,29-30,32-33,35-36,38-39,41-42,44-45,68H,3-4,6,8-10,12,14-16,18,21,25,28,31,34,37,40,43,46-67,71H2,1-2H3,(H,74,75)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44- |
| InChIKey | SCRQXSHAGQNMQP-IGOXMTMJNA-N |
| Mol Weight | 1130.7 g/mol |
| Molecular Formula | C70H116NO8P |
| Exact Mass | 1129.843857 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HEnYSA9xCGG |
|---|---|
| Name | PE 21:1_44:11 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1129.843856689 u |
| Formula | C70H116NO8P |
| InChI | InChI=1S/C70H116NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-70(73)79-68(67-78-80(74,75)77-65-64-71)66-76-69(72)62-60-58-56-54-52-50-48-46-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,29-30,32-33,35-36,38-39,41-42,44-45,68H,3-4,6,8-10,12,14-16,18,21,25,28,31,34,37,40,43,46-67,71H2,1-2H3,(H,74,75)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44- |
| InChIKey | SCRQXSHAGQNMQP-IGOXMTMJNA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\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 |