| SpectraBase Spectrum ID |
Ggk7X8GTmV9 |
| Name |
PEtOH 16:1_21:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
742.551256494 u |
| Formula |
C42H79O8P |
| InChI |
InChI=1S/C42H79O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(44)50-40(39-49-51(45,46)48-6-3)38-47-41(43)36-34-32-30-28-26-24-18-16-14-12-10-8-5-2/h16,18,20-21,40H,4-15,17,19,22-39H2,1-3H3,(H,45,46)/b18-16-,21-20- |
| InChIKey |
PHBORYXKJLGLQN-YJMJMZFLNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
