| SpectraBase Spectrum ID |
9lfnD5WdfzP |
| Name |
PG 16:0_22:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
828.515264905 u |
| Formula |
C44H77O12P |
| InChI |
InChI=1S/C44H77O12P/c1-3-5-6-7-8-9-10-14-18-21-24-27-30-33-43(49)53-37-40(38-55-57(51,52)54-36-39(46)35-45)56-44(50)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-42(48)41(47)4-2/h11-12,16-17,19-20,25-26,28-29,39-42,45-48H,3-10,13-15,18,21-24,27,30-38H2,1-2H3,(H,51,52)/b12-11+,19-16+,20-17+,28-25+,29-26+ |
| InChIKey |
VRBOMIAIYCOXDD-PLHFMEFONA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC(O)C(O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
