| SpectraBase Spectrum ID |
BvSG3CaAyQU |
| Name |
PG 18:1_20:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
826.499614841 u |
| Formula |
C44H75O12P |
| InChI |
InChI=1S/C44H75O12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-43(49)53-37-42(38-55-57(51,52)54-36-41(48)35-45)56-44(50)34-28-32-40(47)31-26-23-22-25-30-39(46)29-24-20-10-8-6-4-2/h6,8,14-15,20,22-26,30-31,39-42,45-48H,3-5,7,9-13,16-19,21,27-29,32-38H2,1-2H3,(H,51,52)/b8-6-,15-14-,23-22-,24-20-,30-25+,31-26+ |
| InChIKey |
PSKKDRUYPPNNQT-UVAMHGQCNA-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)CCCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
