| SpectraBase Spectrum ID |
9WILPHGsq5t |
| Name |
PEtOH 21:2_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
820.598206687 u |
| Formula |
C48H85O8P |
| InChI |
InChI=1S/C48H85O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(50)56-46(45-55-57(51,52)54-6-3)44-53-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13,15-16,18-19,21-22,24-25,27,46H,4-12,14,17,20,23,26,28-45H2,1-3H3,(H,51,52)/b15-13-,18-16-,21-19-,24-22-,27-25- |
| InChIKey |
YDAKLDGJMCNZLX-QRUUBJQUNA-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+NH4]+ |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
