| SpectraBase Spectrum ID |
2CsoJr9Qlmb |
| Name |
PG 16:0_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
836.505094143 u |
| Formula |
C42H77O14P |
| InChI |
InChI=1S/C42H77O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-40(47)52-32-36(33-54-57(50,51)53-31-35(45)30-43)55-41(48)26-22-18-17-20-24-37-38(46)29-42(49)56-39(37)28-27-34(44)23-19-6-4-2/h17,20,27-28,34-39,42-46,49H,3-16,18-19,21-26,29-33H2,1-2H3,(H,50,51)/b20-17-,28-27+ |
| InChIKey |
JMCCOXZJTQRQJW-RVKPKNHYNA-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)CCC\C=C/CC1C(O)CC(O)OC1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
