| SpectraBase Spectrum ID |
CEu85zw7rzl |
| Name |
PEtOH 22:3_20:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
802.551256494 u |
| Formula |
C47H79O8P |
| InChI |
InChI=1S/C47H79O8P/c1-4-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-46(48)52-43-45(44-54-56(50,51)53-6-3)55-47(49)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-5-2/h8,10,13-16,19-22,24,26,28,30,45H,4-7,9,11-12,17-18,23,25,27,29,31-44H2,1-3H3,(H,50,51)/b10-8-,15-13-,16-14-,21-19-,22-20-,26-24-,30-28- |
| InChIKey |
VFAIRVVEXYQSKV-XNTTVVMTNA-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)OCC(COP(O)(=O)OCC)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 |
