| SpectraBase Spectrum ID |
LnSk1WcV6bR |
| Name |
PG 18:1_22:6;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
868.510179524 u |
| Formula |
C46H77O13P |
| InChI |
InChI=1S/C46H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-28-34-45(52)56-38-42(39-58-60(54,55)57-37-41(49)36-47)59-46(53)35-29-23-26-31-40(48)30-25-20-18-19-21-27-33-44(51)43(50)32-24-6-4-2/h6,12-13,18-21,23-27,30,33,40-44,47-51H,3-5,7-11,14-17,22,28-29,31-32,34-39H2,1-2H3,(H,54,55)/b13-12-,20-18+,21-19-,24-6-,26-23+,30-25+,33-27+ |
| InChIKey |
WJDQYHGDTSGZAJ-UPMUWLQGNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=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 |
