| SpectraBase Spectrum ID |
HN84yEpyEC3 |
| Name |
PG O-18:5_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
682.420970598 u |
| Formula |
C37H63O9P |
| InChI |
InChI=1S/C37H63O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-43-33-36(34-45-47(41,42)44-32-35(39)31-38)46-37(40)29-27-25-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,24,26,35-36,38-39H,3-4,6,9,12,14-15,18,21-23,25,27-34H2,1-2H3,(H,41,42)/b7-5-,10-8-,13-11-,17-16-,20-19-,26-24- |
| InChIKey |
JWDPFJYHJHRNFI-QFOAAHDLNA-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 |
CCC\C=C/CCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
