| SpectraBase Spectrum ID |
8UX4NTevDt9 |
| Name |
PEtOH 16:4_20:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
716.441706043 u |
| Formula |
C41H65O8P |
| InChI |
InChI=1S/C41H65O8P/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-23-18-16-14-12-10-8-5-2/h7-10,13-16,19-20,22-25,29,31,39H,4-6,11-12,17-18,21,26-28,30,32-38H2,1-3H3,(H,44,45)/b9-7-,10-8-,15-13-,16-14-,20-19-,24-22-,25-23-,31-29- |
| InChIKey |
ATIAHZOAFAYPSR-XKKALNORNA-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 |
CCOP(O)(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\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 |
