| SpectraBase Compound ID | 6HmwWL4RqZL |
|---|---|
| InChI | InChI=1S/C36H67O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41-3)44-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,34H,4-13,18-33H2,1-3H3,(H,39,40)/b16-14-,17-15- |
| InChIKey | JRIKQBWRJIOGQA-RYOQUFEFNA-N |
| Mol Weight | 658.9 g/mol |
| Molecular Formula | C36H67O8P |
| Exact Mass | 658.457356 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | v8xVCsGnu9 |
|---|---|
| Name | PMeOH 16:1_16:1 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 658.457356107 u |
| Formula | C36H67O8P |
| InChI | InChI=1S/C36H67O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41-3)44-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,34H,4-13,18-33H2,1-3H3,(H,39,40)/b16-14-,17-15- |
| InChIKey | JRIKQBWRJIOGQA-RYOQUFEFNA-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 | CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |