| SpectraBase Spectrum ID |
5UvUd0fbCOC |
| Name |
PMeOH 20:0_18:5 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
736.504306301 u |
| Formula |
C42H73O8P |
| InChI |
InChI=1S/C42H73O8P/c1-4-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47-3)50-42(44)37-35-33-31-29-27-25-22-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,22,27,29,33,35,40H,4-6,8,10-12,14,16-18,20-21,23-26,28,30-32,34,36-39H2,1-3H3,(H,45,46)/b9-7-,15-13-,22-19-,29-27-,35-33- |
| InChIKey |
CBBNJVGOUMVASK-ZJCRSSGZNA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)C\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 |
