| SpectraBase Spectrum ID |
4h41LTp5sHK |
| Name |
PMeOH 14:1_18:3 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
654.426055979 u |
| Formula |
C36H63O8P |
| InChI |
InChI=1S/C36H63O8P/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41-3)32-42-35(37)30-28-26-24-22-20-15-13-11-9-7-5-2/h6,8,11-14,17-18,34H,4-5,7,9-10,15-16,19-33H2,1-3H3,(H,39,40)/b8-6-,13-11-,14-12-,18-17- |
| InChIKey |
LGCIHTNKPYWQNF-HABIRVNONA-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 |
CCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCC\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 |
