| SpectraBase Compound ID | 2HfLOYe18FU |
|---|---|
| InChI | InChI=1S/C31H60NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-10-8-6-4-2/h13-14,29H,3-12,15-28,32H2,1-2H3,(H,35,36)/b14-13- |
| InChIKey | XGABUCGGYVUSHG-YPKPFQOONA-N |
| Mol Weight | 605.8 g/mol |
| Molecular Formula | C31H60NO8P |
| Exact Mass | 605.405655 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5WNS5knM8Bn |
|---|---|
| Name | PE 9:0_17:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 605.405654886 u |
| Formula | C31H60NO8P |
| InChI | InChI=1S/C31H60NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-10-8-6-4-2/h13-14,29H,3-12,15-28,32H2,1-2H3,(H,35,36)/b14-13- |
| InChIKey | XGABUCGGYVUSHG-YPKPFQOONA-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(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |