| SpectraBase Compound ID | cM5eWvj97g |
|---|---|
| InChI | InChI=1S/C42H79O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47-3)50-42(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20-23,40H,4-19,24-39H2,1-3H3,(H,45,46)/b22-20-,23-21- |
| InChIKey | LNHCGYUVHBFWCR-YEUCEMRANA-N |
| Mol Weight | 743.1 g/mol |
| Molecular Formula | C42H79O8P |
| Exact Mass | 742.551256 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DZLh1PXj2mQ |
|---|---|
| Name | PMeOH 19:1_19:1 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 742.551256494 u |
| Formula | C42H79O8P |
| InChI | InChI=1S/C42H79O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47-3)50-42(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20-23,40H,4-19,24-39H2,1-3H3,(H,45,46)/b22-20-,23-21- |
| InChIKey | LNHCGYUVHBFWCR-YEUCEMRANA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |