| SpectraBase Compound ID | 3OMRCCRBuPW |
|---|---|
| InChI | InChI=1S/C44H83O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42H,4-17,22-41H2,1-3H3,(H,47,48)/b20-18-,21-19- |
| InChIKey | AZVCPFVLMVPZHR-AUYXYSRINA-N |
| Mol Weight | 771.1 g/mol |
| Molecular Formula | C44H83O8P |
| Exact Mass | 770.582557 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DdJuIZ6rDrF |
|---|---|
| Name | PMeOH 20:1_20:1 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 770.582556623 u |
| Formula | C44H83O8P |
| InChI | InChI=1S/C44H83O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42H,4-17,22-41H2,1-3H3,(H,47,48)/b20-18-,21-19- |
| InChIKey | AZVCPFVLMVPZHR-AUYXYSRINA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |