| SpectraBase Spectrum ID |
HHW8tDqERBp |
| Name |
PG 18:1_18:1;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
806.530914970 u |
| Formula |
C42H79O12P |
| InChI |
InChI=1S/C42H79O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-41(47)51-35-38(36-53-55(49,50)52-34-37(44)33-43)54-42(48)32-28-24-21-18-17-19-22-26-30-40(46)39(45)29-25-6-4-2/h12-13,22,26,37-40,43-46H,3-11,14-21,23-25,27-36H2,1-2H3,(H,49,50)/b13-12-,26-22- |
| InChIKey |
FOYIYTQHDINCJH-NJZKSKOUNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CC(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
