| SpectraBase Compound ID | 9ZDDEKyZYUP |
|---|---|
| InChI | InChI=1S/C32H63O8P/c1-4-7-9-11-13-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)38-6-3)28-37-31(33)26-24-22-20-18-14-12-10-8-5-2/h30H,4-29H2,1-3H3,(H,35,36) |
| InChIKey | CDVSSNGBNLFOMG-UHFFFAOYNA-N |
| Mol Weight | 606.8 g/mol |
| Molecular Formula | C32H63O8P |
| Exact Mass | 606.426056 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6EuPsYkIprZ |
|---|---|
| Name | PEtOH 12:0_15:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 606.426055979 u |
| Formula | C32H63O8P |
| InChI | InChI=1S/C32H63O8P/c1-4-7-9-11-13-15-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)38-6-3)28-37-31(33)26-24-22-20-18-14-12-10-8-5-2/h30H,4-29H2,1-3H3,(H,35,36) |
| InChIKey | CDVSSNGBNLFOMG-UHFFFAOYNA-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 | CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |