| SpectraBase Spectrum ID |
1gsGt5ju9B7 |
| Name |
PE O-16:2_28:7 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
827.582890975 u |
| Formula |
C49H82NO7P |
| InChI |
InChI=1S/C49H82NO7P/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/h5,7-8,10-11,13-14,16-17,19,21-22,24-25,27-28,30,32,48H,3-4,6,9,12,15,18,20,23,26,29,31,33-47,50H2,1-2H3,(H,52,53)/b7-5-,10-8-,13-11-,16-14-,19-17-,22-21-,25-24-,28-27-,32-30- |
| InChIKey |
VMTHNLZDDSSQFH-ONOWIOMXNA-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/C\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\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 |
