| SpectraBase Spectrum ID |
Jy01Uqc8iTz |
| Name |
PE O-24:1_28:7 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
941.723741555 u |
| Formula |
C57H100NO7P |
| InChI |
InChI=1S/C57H100NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-57(59)65-56(55-64-66(60,61)63-53-51-58)54-62-52-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,28-29,32,34,38,40,56H,3-4,6,8-10,12,14-16,18,20-21,26-27,30-31,33,35-37,39,41-55,58H2,1-2H3,(H,60,61)/b7-5-,13-11-,19-17-,24-22-,25-23-,29-28-,34-32-,40-38- |
| InChIKey |
SXUOPAGSGWICML-XRJHCVJVNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\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 |
