| SpectraBase Spectrum ID |
47NZuRjIJNH |
| Name |
PE O-14:0_16:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
645.473340525 u |
| Formula |
C35H68NO7P |
| InChI |
InChI=1S/C35H68NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(37)43-34(33-42-44(38,39)41-31-29-36)32-40-30-27-25-23-21-19-16-14-12-10-8-6-4-2/h7,9,13,15,34H,3-6,8,10-12,14,16-33,36H2,1-2H3,(H,38,39)/b9-7-,15-13- |
| InChIKey |
MSCGYAVGVOPODV-IRSNKLEKNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
