| SpectraBase Compound ID | 2kSrYousv3c |
|---|---|
| InChI | InChI=1S/C62H104NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-62(65)71-60(59-70-72(66,67)69-57-56-63)58-68-61(64)54-52-50-48-46-44-42-40-38-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,29-30,32-33,35-36,39,41,60H,3-4,6,8-10,12,14-16,18,21,25,28,31,34,37-38,40,42-59,63H2,1-2H3,(H,66,67)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,30-29-,33-32-,36-35-,41-39- |
| InChIKey | NUTRNXVZJOPDJC-FHVQGJBPNA-N |
| Mol Weight | 1022.5 g/mol |
| Molecular Formula | C62H104NO8P |
| Exact Mass | 1021.749956 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | F2RGRBK84D1 |
|---|---|
| Name | PE 21:1_36:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1021.749956303 u |
| Formula | C62H104NO8P |
| InChI | InChI=1S/C62H104NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-62(65)71-60(59-70-72(66,67)69-57-56-63)58-68-61(64)54-52-50-48-46-44-42-40-38-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,29-30,32-33,35-36,39,41,60H,3-4,6,8-10,12,14-16,18,21,25,28,31,34,37-38,40,42-59,63H2,1-2H3,(H,66,67)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,30-29-,33-32-,36-35-,41-39- |
| InChIKey | NUTRNXVZJOPDJC-FHVQGJBPNA-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)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 |