| SpectraBase Spectrum ID |
AGYekKNbyLA |
| Name |
PEtOH 17:2_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
764.535606429 u |
| Formula |
C44H77O8P |
| InChI |
InChI=1S/C44H77O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)50-6-3)40-49-43(45)38-36-34-32-30-28-26-20-18-16-14-12-10-8-5-2/h12-15,18-21,23-24,42H,4-11,16-17,22,25-41H2,1-3H3,(H,47,48)/b14-12-,15-13-,20-18-,21-19-,24-23- |
| InChIKey |
ZEMYNTIXGDNGQD-YCCHQCOVNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COP(O)(=O)OCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
