| SpectraBase Spectrum ID |
IR1LEcFxu35 |
| Name |
PE 41:0_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1033.843856689 u |
| Formula |
C62H116NO8P |
| InChI |
InChI=1S/C62H116NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-61(64)68-58-60(59-70-72(66,67)69-57-56-63)71-62(65)55-53-51-49-47-45-42-16-14-12-10-8-6-4-2/h6,8,12,14,42,45,49,51,60H,3-5,7,9-11,13,15-41,43-44,46-48,50,52-59,63H2,1-2H3,(H,66,67)/b8-6-,14-12-,45-42-,51-49- |
| InChIKey |
QPKUMYTWSDHVGW-FTLUJTJBNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\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 |
