| SpectraBase Compound ID | 6WPznr1Gfdx |
|---|---|
| InChI | InChI=1S/C51H101O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)56-3)47-57-50(52)45-43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-5-2/h49H,4-48H2,1-3H3,(H,54,55) |
| InChIKey | PEQMLRKTZHFSOX-UHFFFAOYNA-N |
| Mol Weight | 873.3 g/mol |
| Molecular Formula | C51H101O8P |
| Exact Mass | 872.723407 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5zEnamLJCYM |
|---|---|
| Name | PMeOH 20:0_27:0 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 872.723407202 u |
| Formula | C51H101O8P |
| InChI | InChI=1S/C51H101O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)56-3)47-57-50(52)45-43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-5-2/h49H,4-48H2,1-3H3,(H,54,55) |
| InChIKey | PEQMLRKTZHFSOX-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |