| SpectraBase Spectrum ID |
Llw4wwO60J0 |
| Name |
PMeOH 16:4_16:4 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
646.363455721 u |
| Formula |
C36H55O8P |
| InChI |
InChI=1S/C36H55O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41-3)44-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,34H,4-5,10-11,16-17,22-23,28-33H2,1-3H3,(H,39,40)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25- |
| InChIKey |
TYQSYPZWORQBAO-XTOJRFFLNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COP(O)(=O)OC)OC(=O)CC\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 |
