| SpectraBase Compound ID | J9QKn7BlAhq |
|---|---|
| InChI | InChI=1S/C44H85O8P/c1-4-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)50-6-3)40-49-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-5-2/h21-22,42H,4-20,23-41H2,1-3H3,(H,47,48)/b22-21- |
| InChIKey | DBGKUWVNTTUMEZ-DQRAZIAONA-N |
| Mol Weight | 773.1 g/mol |
| Molecular Formula | C44H85O8P |
| Exact Mass | 772.598207 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8baAakqBsgg |
|---|---|
| Name | PEtOH 18:0_21:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 772.598206687 u |
| Formula | C44H85O8P |
| InChI | InChI=1S/C44H85O8P/c1-4-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)50-6-3)40-49-43(45)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-5-2/h21-22,42H,4-20,23-41H2,1-3H3,(H,47,48)/b22-21- |
| InChIKey | DBGKUWVNTTUMEZ-DQRAZIAONA-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 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |