| SpectraBase Spectrum ID |
4lBCgOYBR9i |
| Name |
PI 16:0_18:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
848.505094143 u |
| Formula |
C43H77O14P |
| InChI |
InChI=1S/C43H77O14P/c1-3-5-7-8-9-10-11-12-13-16-19-22-26-30-36(45)54-32-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)56-37(46)31-27-23-20-17-14-15-18-21-25-29-34(44)28-24-6-4-2/h6,18,21,24-25,29,34-35,38-44,47-51H,3-5,7-17,19-20,22-23,26-28,30-33H2,1-2H3,(H,52,53)/b21-18+,24-6+,29-25+ |
| InChIKey |
GRFHQMYJBKCACM-XBRVMRCINA-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)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C\C=C\C(O)C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
