| SpectraBase Compound ID | EX7tPJZq41O |
|---|---|
| InChI | InChI=1S/C53H103O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58-3)49-59-52(54)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-5-2/h22,24,51H,4-21,23,25-50H2,1-3H3,(H,56,57)/b24-22- |
| InChIKey | MFXOECKOYNHEOC-GYHWCHFENA-N |
| Mol Weight | 899.4 g/mol |
| Molecular Formula | C53H103O8P |
| Exact Mass | 898.739057 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IjAdn7KhFHR |
|---|---|
| Name | PMeOH 23:0_26:1 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 898.739057267 u |
| Formula | C53H103O8P |
| InChI | InChI=1S/C53H103O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58-3)49-59-52(54)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-5-2/h22,24,51H,4-21,23,25-50H2,1-3H3,(H,56,57)/b24-22- |
| InChIKey | MFXOECKOYNHEOC-GYHWCHFENA-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)OCC(COP(O)(=O)OC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |