| SpectraBase Spectrum ID |
GyLO4cjPkzM |
| Name |
PMeOH 21:1_22:4 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
806.582556623 u |
| Formula |
C47H83O8P |
| InChI |
InChI=1S/C47H83O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52-3)43-53-46(48)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20-21,23-24,26,45H,4-5,7,9-11,13,15-17,19,22,25,27-44H2,1-3H3,(H,50,51)/b8-6-,14-12-,20-18-,23-21-,26-24- |
| InChIKey |
AXUQHFFMRJDGDN-RYMKGCMMNA-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/CCCCCCCCCC(=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 |
