| SpectraBase Spectrum ID |
vdJYLQMOUQ |
| Name |
PMeOH 19:1_22:4 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
778.551256494 u |
| Formula |
C45H79O8P |
| InChI |
InChI=1S/C45H79O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50-3)41-51-44(46)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20-21,23-25,43H,4-5,7,9-11,13,15-17,19,22,26-42H2,1-3H3,(H,48,49)/b8-6-,14-12-,20-18-,24-23-,25-21- |
| InChIKey |
LPYKKUUCQQYIRY-TVWAGXSDNA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=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 |
