| SpectraBase Spectrum ID |
QK67cRtLro |
| Name |
PE 14:1_40:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
985.749956303 u |
| Formula |
C59H104NO8P |
| InChI |
InChI=1S/C59H104NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-59(62)68-57(56-67-69(63,64)66-54-53-60)55-65-58(61)51-49-47-45-43-41-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22-23,25-26,57H,3-4,6,8-9,14-15,18,21,24,27-56,60H2,1-2H3,(H,63,64)/b7-5-,12-10-,13-11-,17-16-,20-19-,23-22-,26-25- |
| InChIKey |
DRMBVCINXYMKAT-LUMHLZSHNA-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/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC\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 |
