| SpectraBase Compound ID | 8DBPaGvUaDm |
|---|---|
| InChI | InChI=1S/C47H93O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52-3)43-53-46(48)41-39-37-35-33-31-29-19-17-15-13-11-9-7-5-2/h45H,4-44H2,1-3H3,(H,50,51) |
| InChIKey | CKWJZKLEVQJVIW-UHFFFAOYNA-N |
| Mol Weight | 817.2 g/mol |
| Molecular Formula | C47H93O8P |
| Exact Mass | 816.660807 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5mVHQJBERG8 |
|---|---|
| Name | PMeOH 17:0_26:0 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 816.660806945 u |
| Formula | C47H93O8P |
| InChI | InChI=1S/C47H93O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52-3)43-53-46(48)41-39-37-35-33-31-29-19-17-15-13-11-9-7-5-2/h45H,4-44H2,1-3H3,(H,50,51) |
| InChIKey | CKWJZKLEVQJVIW-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(O)(=O)OC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |