| SpectraBase Compound ID | 7ov1EapotcO |
|---|---|
| InChI | InChI=1S/C32H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-8-6-4-2/h14-15,30H,3-13,16-29,33H2,1-2H3,(H,36,37)/b15-14- |
| InChIKey | VQGXFEKTHHNCIU-PFONDFGANA-N |
| Mol Weight | 619.8 g/mol |
| Molecular Formula | C32H62NO8P |
| Exact Mass | 619.421305 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4hmtphLREr8 |
|---|---|
| Name | PE 27:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 619.421304950 u |
| Formula | C32H62NO8P |
| InChI | InChI=1S/C32H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-8-6-4-2/h14-15,30H,3-13,16-29,33H2,1-2H3,(H,36,37)/b15-14- |
| InChIKey | VQGXFEKTHHNCIU-PFONDFGANA-N |
| Ion Polarity | P |
| 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+Na]+ |
| SMILES | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |