| SpectraBase Compound ID | 2BbR1ZY71kb |
|---|---|
| InChI | InChI=1S/C46H69O8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51-3)42-52-45(47)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,23,25-26,28-29,31-32,34-35,37,44H,4-5,10-11,16-17,22,24,27,30,33,36,38-43H2,1-3H3,(H,49,50)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,25-23-,28-26-,31-29-,34-32-,37-35- |
| InChIKey | NBXLAPSYEUHBAL-ARSXOQIJNA-N |
| Mol Weight | 781.0 g/mol |
| Molecular Formula | C46H69O8P |
| Exact Mass | 780.473006 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K4KA4Q5jflm |
|---|---|
| Name | PMeOH 20:5_22:6 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 780.473006172 u |
| Formula | C46H69O8P |
| InChI | InChI=1S/C46H69O8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51-3)42-52-45(47)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,23,25-26,28-29,31-32,34-35,37,44H,4-5,10-11,16-17,22,24,27,30,33,36,38-43H2,1-3H3,(H,49,50)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,25-23-,28-26-,31-29-,34-32-,37-35- |
| InChIKey | NBXLAPSYEUHBAL-ARSXOQIJNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |