| SpectraBase Spectrum ID |
61DIbn6o7f8 |
| Name |
PMeOH 22:0_26:4 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
878.676457009 u |
| Formula |
C52H95O8P |
| InChI |
InChI=1S/C52H95O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)57-3)48-58-51(53)46-44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,24-25,50H,4-5,7,9-11,13,15-17,19,21-23,26-49H2,1-3H3,(H,55,56)/b8-6-,14-12-,20-18-,25-24- |
| InChIKey |
UZSUDMWQZWUWAT-WINVSYIFNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCCCCCCC\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 |
