| SpectraBase Compound ID | AKEVMKj9btc |
|---|---|
| InChI | InChI=1S/C63H102NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64)59-69-62(65)55-53-51-49-47-45-43-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,61H,3-4,6,8-10,12,15,19,22,25,28,31,34,37,40,43-60,64H2,1-2H3,(H,67,68)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41- |
| InChIKey | SMARLNLCHJUWNH-XAXAVIFVNA-N |
| Mol Weight | 1032.5 g/mol |
| Molecular Formula | C63H102NO8P |
| Exact Mass | 1031.734306 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | E96IyYA3XVi |
|---|---|
| Name | PE 16:1_42:11 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1031.734306238 u |
| Formula | C63H102NO8P |
| InChI | InChI=1S/C63H102NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64)59-69-62(65)55-53-51-49-47-45-43-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41-42,61H,3-4,6,8-10,12,15,19,22,25,28,31,34,37,40,43-60,64H2,1-2H3,(H,67,68)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41- |
| InChIKey | SMARLNLCHJUWNH-XAXAVIFVNA-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 | CCCCCC\C=C/CCCCCCCC(=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 |