SpectraBase Spectrum ID |
6iRZ6OqRwsk |
Name |
PE O-13:1_17:2 |
Classification |
Glycerophospholipids [GP] |
Comments |
Ether-linked phosphatidylethanolamine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
643.457690460 u |
Formula |
C35H66NO7P |
InChI |
InChI=1S/C35H66NO7P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-35(37)43-34(33-42-44(38,39)41-31-29-36)32-40-30-27-25-23-21-19-14-12-10-8-6-4-2/h8-11,15-16,34H,3-7,12-14,17-33,36H2,1-2H3,(H,38,39)/b10-8-,11-9-,16-15- |
InChIKey |
KVRPXMYIRDHKRC-OHAOOUHYNA-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 |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)COP(O)(=O)OCCN |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |