| SpectraBase Spectrum ID |
F0kTUbsHqfT |
| Name |
PE O-22:5_28:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
907.645491233 u |
| Formula |
C55H90NO7P |
| InChI |
InChI=1S/C55H90NO7P/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/h5-8,11-14,17-20,23-25,27-28,30-32,35,37,54H,3-4,9-10,15-16,21-22,26,29,33-34,36,38-53,56H2,1-2H3,(H,58,59)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,31-24-,32-30-,37-35- |
| InChIKey |
DBIOTKUNCCUPFT-YTNGCSEGNA-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/C\C=C/CCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC\C=C/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 |
