| SpectraBase Compound ID | A8y53IifKqQ |
|---|---|
| InChI | InChI=1S/C46H87O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51-3)54-46(48)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20-23,44H,4-19,24-43H2,1-3H3,(H,49,50)/b22-20-,23-21- |
| InChIKey | FFQNSRDGCMQJRC-YEUCEMRANA-N |
| Mol Weight | 799.2 g/mol |
| Molecular Formula | C46H87O8P |
| Exact Mass | 798.613857 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 58FzdSJBnEA |
|---|---|
| Name | PMeOH 21:1_21:1 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 798.613856751 u |
| Formula | C46H87O8P |
| InChI | InChI=1S/C46H87O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51-3)54-46(48)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20-23,44H,4-19,24-43H2,1-3H3,(H,49,50)/b22-20-,23-21- |
| InChIKey | FFQNSRDGCMQJRC-YEUCEMRANA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |