| SpectraBase Spectrum ID |
F2Ixu1OjEpR |
| Name |
PE 27:0_18:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
863.640405852 u |
| Formula |
C50H90NO8P |
| InChI |
InChI=1S/C50H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51)59-50(53)43-41-39-37-35-33-31-28-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,28,33,35,39,41,48H,3-5,7,9-11,13,15-17,19-27,29-32,34,36-38,40,42-47,51H2,1-2H3,(H,54,55)/b8-6-,14-12-,28-18-,35-33-,41-39- |
| InChIKey |
OIMGDYXPEZVPRZ-OUMOKLQZNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)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 |
