| SpectraBase Spectrum ID |
Cecc0WufK4S |
| Name |
PG 18:1_20:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
814.536000351 u |
| Formula |
C44H79O11P |
| InChI |
InChI=1S/C44H79O11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-27-23-20-19-21-25-29-33-40(46)32-28-24-10-8-6-4-2/h14-15,20-21,23,25,29,33,40-42,45-47H,3-13,16-19,22,24,26-28,30-32,34-39H2,1-2H3,(H,50,51)/b15-14-,23-20-,25-21-,33-29- |
| InChIKey |
NBBYUECYGMPIJV-VMFFLXFSNA-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)CCC\C=C/C\C=C/C=C\C(O)CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
