| SpectraBase Compound ID | 3EX0vRdFyRk |
|---|---|
| InChI | InChI=1S/C32H59O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)38-6-3)28-37-31(33)26-24-22-20-18-16-14-12-10-8-5-2/h10-13,30H,4-9,14-29H2,1-3H3,(H,35,36)/b12-10-,13-11- |
| InChIKey | ZAZJEFMXXINDCY-MIMPSMLTNA-N |
| Mol Weight | 602.8 g/mol |
| Molecular Formula | C32H59O8P |
| Exact Mass | 602.394756 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8aYnx49cdzL |
|---|---|
| Name | PEtOH 13:1_14:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 602.394755850 u |
| Formula | C32H59O8P |
| InChI | InChI=1S/C32H59O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)38-6-3)28-37-31(33)26-24-22-20-18-16-14-12-10-8-5-2/h10-13,30H,4-9,14-29H2,1-3H3,(H,35,36)/b12-10-,13-11- |
| InChIKey | ZAZJEFMXXINDCY-MIMPSMLTNA-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+NH4]+ |
| SMILES | CCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP(O)(=O)OCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |