| SpectraBase Spectrum ID |
Kje3Fmm106e |
| Name |
PG 16:0_20:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
782.473400093 u |
| Formula |
C42H71O11P |
| InChI |
InChI=1S/C42H71O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-41(45)49-35-38(36-51-54(47,48)50-34-37(44)33-43)52-42(46)32-28-30-40-39(53-40)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,22,24,26,29,37-40,43-44H,3-5,7,9-11,13,15-17,19,21,23,25,27-28,30-36H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,24-22+,29-26+ |
| InChIKey |
OHWOFOVPJKAOKJ-BXUVIXESNA-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)CCCC1OC1\C=C\C=C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
