| SpectraBase Spectrum ID |
Ek3EdxBIMW7 |
| Name |
PE O-22:6_28:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
917.723741555 u |
| Formula |
C55H100NO7P |
| InChI |
InChI=1S/C55H100NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(57)63-54(53-62-64(58,59)61-51-49-56)52-60-50-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,31,35,37,41,43,54H,3-5,7,9-11,13,15-17,19,21-23,25-30,32-34,36,38-40,42,44-53,56H2,1-2H3,(H,58,59)/b8-6-,14-12-,20-18-,31-24-,37-35-,43-41- |
| InChIKey |
VETMSJZTBRSSJV-YCZONXOUNA-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+H]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
