| SpectraBase Spectrum ID |
LWWJDICgNmQ |
| Name |
PMeOH 26:1_22:4 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
876.660806945 u |
| Formula |
C52H93O8P |
| InChI |
InChI=1S/C52H93O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-46-51(53)58-48-50(49-59-61(55,56)57-3)60-52(54)47-45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21-22,24,28,31,50H,4-6,8,10-12,14,16-18,20,23,25-27,29-30,32-49H2,1-3H3,(H,55,56)/b9-7-,15-13-,21-19-,24-22-,31-28- |
| InChIKey |
CGEZZOJORAKLCI-VXHPQCAZNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCCC\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 |
