| SpectraBase Spectrum ID |
BylPoWcQvdY |
| Name |
PE O-13:1_28:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
789.567240911 u |
| Formula |
C46H80NO7P |
| InChI |
InChI=1S/C46H80NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47)43-51-41-38-36-34-32-30-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,25-26,45H,3-4,6,9,12,14-15,18,21,24,27-44,47H2,1-2H3,(H,49,50)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,26-25- |
| InChIKey |
GRDFOJSNYAPOAW-DJHNAPAONA-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 |
CCC\C=C/CCCCCCCCOCC(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 |
