| SpectraBase Spectrum ID |
90CVZKMTq4S |
| Name |
PEtOH 23:0_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
852.660806945 u |
| Formula |
C50H93O8P |
| InChI |
InChI=1S/C50H93O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-49(51)55-46-48(47-57-59(53,54)56-6-3)58-50(52)45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-5-2/h14,16,20,22,26,29,48H,4-13,15,17-19,21,23-25,27-28,30-47H2,1-3H3,(H,53,54)/b16-14-,22-20-,29-26- |
| InChIKey |
ZPAULPGALZTAHV-PBZYCQGMNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(=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 |
