SpectraBase Spectrum ID |
L2wlhSVLg4E |
Name |
PE 19:2_22:2 |
Classification |
Glycerophospholipids [GP] |
Comments |
Phosphatidylethanolamine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
809.593455659 u |
Formula |
C46H84NO8P |
InChI |
InChI=1S/C46H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,24,44H,3-10,12,15,18,21-23,25-43,47H2,1-2H3,(H,50,51)/b13-11-,16-14-,19-17-,24-20- |
InChIKey |
VWCMFTVIOCTUIK-KHCZOKKVNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |