| SpectraBase Compound ID | GS17BHOTCjx |
|---|---|
| InChI | InChI=1S/C32H64NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-10-8-6-4-2/h30H,3-29,33H2,1-2H3,(H,36,37) |
| InChIKey | VPRJSJLBHQRTEN-UHFFFAOYNA-N |
| Mol Weight | 621.8 g/mol |
| Molecular Formula | C32H64NO8P |
| Exact Mass | 621.436955 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2G06Uro8iCB |
|---|---|
| Name | PE 9:0_18:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 621.436955015 u |
| Formula | C32H64NO8P |
| InChI | InChI=1S/C32H64NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33)28-38-31(34)24-22-20-10-8-6-4-2/h30H,3-29,33H2,1-2H3,(H,36,37) |
| InChIKey | VPRJSJLBHQRTEN-UHFFFAOYNA-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |