| SpectraBase Spectrum ID |
CKuiAgybhL4 |
| Name |
PEtOH 17:1_16:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
682.457356107 u |
| Formula |
C38H67O8P |
| InChI |
InChI=1S/C38H67O8P/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)43-34-36(35-45-47(41,42)44-6-3)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h8,10,14,16-17,19-20,23,36H,4-7,9,11-13,15,18,21-22,24-35H2,1-3H3,(H,41,42)/b10-8-,16-14-,19-17-,23-20- |
| InChIKey |
UIFOKLODTPQHDJ-TXYBJPMHNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCC\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 |
