| SpectraBase Spectrum ID |
8HOoHSi9AkA |
| Name |
PG 18:0_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
886.520744208 u |
| Formula |
C46H79O14P |
| InChI |
InChI=1S/C46H79O14P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-30-45(53)57-37-44(38-59-61(55,56)58-36-43(52)35-47)60-46(54)34-33-42(51)32-31-41(50)29-24-20-19-23-28-40(49)27-22-18-17-21-26-39(2)48/h18-24,26,28-29,31-32,39-44,47-52H,3-17,25,27,30,33-38H2,1-2H3,(H,55,56)/b20-19+,22-18+,26-21-,28-23-,29-24+,32-31+ |
| InChIKey |
YZCUCFJVNATNKQ-ZREGQKFPNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC(O)\C=C\C(O)\C=C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
