| SpectraBase Spectrum ID |
LJZtS94gF1X |
| Name |
PG 16:0_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
858.489444079 u |
| Formula |
C44H75O14P |
| InChI |
InChI=1S/C44H75O14P/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-28-43(51)55-35-42(36-57-59(53,54)56-34-41(50)33-45)58-44(52)32-31-40(49)30-29-39(48)27-22-18-17-21-26-38(47)25-20-16-15-19-24-37(2)46/h16-22,24,26-27,29-30,37-42,45-50H,3-15,23,25,28,31-36H2,1-2H3,(H,53,54)/b18-17+,20-16+,24-19-,26-21-,27-22+,30-29+ |
| InChIKey |
PDOBTEXDCBLTKW-BREAOWQZNA-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(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 |
