| SpectraBase Spectrum ID |
3IoV89veO37 |
| Name |
PE O-16:2_6:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
533.348140009 u |
| Formula |
C27H52NO7P |
| InChI |
InChI=1S/C27H52NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22-32-24-26(35-27(29)20-18-6-4-2)25-34-36(30,31)33-23-21-28/h7-8,10-11,26H,3-6,9,12-25,28H2,1-2H3,(H,30,31)/b8-7-,11-10- |
| InChIKey |
HIAAGKQSFOHMTQ-NQLNTKRDNA-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 |
CCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
