| SpectraBase Spectrum ID |
CqLRgcw1RJR |
| Name |
PE O-28:7_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
801.567240911 u |
| Formula |
C47H80NO7P |
| InChI |
InChI=1S/C47H80NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48)55-47(49)40-38-36-34-32-30-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22-23,25-26,28-29,46H,3-4,6,8-9,14-15,18,21,24,27,30-45,48H2,1-2H3,(H,50,51)/b7-5-,12-10-,13-11-,17-16-,20-19-,23-22-,26-25-,29-28- |
| InChIKey |
RYEJYTZKYJNBHI-FHYCJJSLNA-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 |
CCCC\C=C/CCCCCCCC(=O)OC(COCCCCCC\C=C/C\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 |
