| SpectraBase Spectrum ID |
VSbyKsWsvI |
| Name |
PE O-16:4_28:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
833.629841169 u |
| Formula |
C49H88NO7P |
| InChI |
InChI=1S/C49H88NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50)46-54-44-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,31,35,37,48H,3-5,7,9-11,13,16,19,22-30,32-34,36,38-47,50H2,1-2H3,(H,52,53)/b8-6-,14-12-,17-15-,21-20-,31-18-,37-35- |
| InChIKey |
AHGFWLLKDQZPHC-NAIGEJNQNA-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/CCCCCCCCCCCCCCCC(=O)OC(COCCC\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 |
