| SpectraBase Compound ID | 7mZe4nnM3sM |
|---|---|
| InChI | InChI=1S/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-12-10-8-6-4-2/h15-16,34H,3-14,17-33,37H2,1-2H3,(H,40,41)/b16-15- |
| InChIKey | OOMWLIINAAOBFW-NXVVXOECNA-N |
| Mol Weight | 675.9 g/mol |
| Molecular Formula | C36H70NO8P |
| Exact Mass | 675.483905 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Ae5ojdYE7CW |
|---|---|
| Name | PE 11:0_20:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 675.483905208 u |
| Formula | C36H70NO8P |
| InChI | InChI=1S/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-12-10-8-6-4-2/h15-16,34H,3-14,17-33,37H2,1-2H3,(H,40,41)/b16-15- |
| InChIKey | OOMWLIINAAOBFW-NXVVXOECNA-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 | CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |