| SpectraBase Spectrum ID |
EtkSM5TZjAY |
| Name |
PE O-13:1_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
625.410740267 u |
| Formula |
C34H60NO7P |
| InChI |
InChI=1S/C34H60NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(36)42-33(32-41-43(37,38)40-30-28-35)31-39-29-26-24-22-20-18-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,21,23,33H,3-4,6,9,12,14-15,18-20,22,24-32,35H2,1-2H3,(H,37,38)/b7-5-,10-8-,13-11-,17-16-,23-21- |
| InChIKey |
VZXFKYLIDQMNCQ-PSDFFUPENA-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 |
CCC\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CC\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 |
