| SpectraBase Spectrum ID |
18yKoI0UqK7 |
| Name |
PEtOH 20:0_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
810.613856751 u |
| Formula |
C47H87O8P |
| InChI |
InChI=1S/C47H87O8P/c1-4-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)53-6-3)43-52-46(48)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-5-2/h13,15,19,21,24,26,45H,4-12,14,16-18,20,22-23,25,27-44H2,1-3H3,(H,50,51)/b15-13-,21-19-,26-24- |
| InChIKey |
ZIOKVUVUSDSVOJ-YUACMFRLNA-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 |
CCCCCCCCCCCCCCCCCCCC(=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 |
