| SpectraBase Spectrum ID |
IR3E0McolAw |
| Name |
PMeOH 16:4_20:5 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
700.410405914 u |
| Formula |
C40H61O8P |
| InChI |
InChI=1S/C40H61O8P/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45-3)36-46-39(41)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h6-9,12-15,18-19,21-24,27-30,38H,4-5,10-11,16-17,20,25-26,31-37H2,1-3H3,(H,43,44)/b8-6-,9-7-,14-12-,15-13-,19-18-,23-21-,24-22-,29-27-,30-28- |
| InChIKey |
FTOKQYDBRLVLKA-KATHQOSJNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCC\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 |
