| SpectraBase Spectrum ID |
3RMG9kt2clM |
| Name |
PEtOH 18:1_22:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
784.598206687 u |
| Formula |
C45H85O8P |
| InChI |
InChI=1S/C45H85O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)51-6-3)41-50-44(46)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-5-2/h19-21,25,43H,4-18,22-24,26-42H2,1-3H3,(H,48,49)/b21-19-,25-20- |
| InChIKey |
GKBYHHLQQCXQQH-NILMZRHTNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
