| SpectraBase Spectrum ID |
BU6KC6Nkoph |
| Name |
PG 16:0_22:6;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
842.494529460 u |
| Formula |
C44H75O13P |
| InChI |
InChI=1S/C44H75O13P/c1-3-5-7-8-9-10-11-12-13-14-15-20-26-32-43(50)54-36-40(37-56-58(52,53)55-35-39(47)34-45)57-44(51)33-27-21-24-29-38(46)28-23-18-16-17-19-25-31-42(49)41(48)30-22-6-4-2/h6,16-19,21-25,28,31,38-42,45-49H,3-5,7-15,20,26-27,29-30,32-37H2,1-2H3,(H,52,53)/b18-16+,19-17-,22-6-,24-21+,28-23+,31-25+ |
| InChIKey |
JXHSCELXDBDDOF-ARSYHIGANA-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\CC(O)\C=C\C=C\C=C/C=C/C(O)C(O)C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
