| SpectraBase Spectrum ID |
LY4AuMpgyig |
| Name |
PI 16:0_20:3;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
908.526223510 u |
| Formula |
C45H81O16P |
| InChI |
InChI=1S/C45H81O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(49)58-30-33(31-59-62(56,57)61-45-43(54)41(52)40(51)42(53)44(45)55)60-39(50)26-22-18-17-20-24-34-35(37(48)29-36(34)47)28-27-32(46)23-19-6-4-2/h17,20,27-28,32-37,40-48,51-55H,3-16,18-19,21-26,29-31H2,1-2H3,(H,56,57)/b20-17-,28-27+ |
| InChIKey |
GFFQEFBOLBUUNT-RVKPKNHYNA-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)CCC\C=C/CC1C(O)CC(O)C1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
