| SpectraBase Spectrum ID |
27jCSqxQxNQ |
| Name |
PMeOH 15:0_24:4 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
752.535606429 u |
| Formula |
C43H77O8P |
| InChI |
InChI=1S/C43H77O8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48-3)39-49-42(44)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,41H,4-5,7,9-11,13,15-17,20,23-40H2,1-3H3,(H,46,47)/b8-6-,14-12-,19-18-,22-21- |
| InChIKey |
JARPMNSQMSWJBH-FHNUNDJNNA-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 |
CCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCCCCC\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 |
