| SpectraBase Spectrum ID |
BtVF8dAZnzf |
| Name |
PE O-19:2_28:3 |
| 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/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-52(54)60-51(50-59-61(55,56)58-48-46-53)49-57-47-44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h14-17,20-22,24-25,30,51H,3-13,18-19,23,26-29,31-50,53H2,1-2H3,(H,55,56)/b16-14-,17-15-,22-21-,25-24-,30-20- |
| InChIKey |
WYZMRFZTWJYSIX-QWQVBDGRNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCCCCC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
