| SpectraBase Spectrum ID |
1Bos9h6guwS |
| Name |
PE O-28:3_19:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
877.692441426 u |
| Formula |
C52H96NO7P |
| InChI |
InChI=1S/C52H96NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53)60-52(54)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h14-17,20-22,24-25,31,51H,3-13,18-19,23,26-30,32-50,53H2,1-2H3,(H,55,56)/b16-14-,17-15-,22-21-,25-24-,31-20- |
| InChIKey |
MEARLDSQMJNKGQ-HDKXOPCWNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
