| SpectraBase Spectrum ID |
4b1MK7e3u5s |
| Name |
PEtOH 20:3_26:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
858.613856751 u |
| Formula |
C51H87O8P |
| InChI |
InChI=1S/C51H87O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)57-6-3)47-56-50(52)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-5-2/h7-10,13-16,19-22,24-25,49H,4-6,11-12,17-18,23,26-48H2,1-3H3,(H,54,55)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,25-24- |
| InChIKey |
JFSSJHBDDPWAQT-VIRLQUDNNA-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 |
CCOP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCC\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 |
