| SpectraBase Compound ID | EdtRwl9hZi5 |
|---|---|
| InChI | InChI=1S/C33H64NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-19-10-8-6-4-2/h14-15,31H,3-13,16-30,34H2,1-2H3,(H,37,38)/b15-14- |
| InChIKey | XMCMLIHBJCWHAE-PFONDFGANA-N |
| Mol Weight | 633.8 g/mol |
| Molecular Formula | C33H64NO8P |
| Exact Mass | 633.436955 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JC7jDphRFwK |
|---|---|
| Name | PE 10:0_18:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 633.436955015 u |
| Formula | C33H64NO8P |
| InChI | InChI=1S/C33H64NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-19-10-8-6-4-2/h14-15,31H,3-13,16-30,34H2,1-2H3,(H,37,38)/b15-14- |
| InChIKey | XMCMLIHBJCWHAE-PFONDFGANA-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 | CCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |