| SpectraBase Compound ID | 3KeCMXgDNTP |
|---|---|
| InChI | InChI=1S/C40H79O8P/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)46-6-3)36-45-39(41)34-32-30-28-26-14-12-10-8-5-2/h38H,4-37H2,1-3H3,(H,43,44) |
| InChIKey | RFQPESKVUIUMLZ-UHFFFAOYNA-N |
| Mol Weight | 719.0 g/mol |
| Molecular Formula | C40H79O8P |
| Exact Mass | 718.551256 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GUrAFRIbKDn |
|---|---|
| Name | PEtOH 12:0_23:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 718.551256494 u |
| Formula | C40H79O8P |
| InChI | InChI=1S/C40H79O8P/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)46-6-3)36-45-39(41)34-32-30-28-26-14-12-10-8-5-2/h38H,4-37H2,1-3H3,(H,43,44) |
| InChIKey | RFQPESKVUIUMLZ-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCC(=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 |