| SpectraBase Spectrum ID |
F1WScLtZtpr |
| Name |
PI 18:0_18:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
876.536394272 u |
| Formula |
C45H81O14P |
| InChI |
InChI=1S/C45H81O14P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-29-25-22-19-16-17-20-23-27-31-36(46)30-26-6-4-2/h6,20,23,26-27,31,36-37,40-46,49-53H,3-5,7-19,21-22,24-25,28-30,32-35H2,1-2H3,(H,54,55)/b23-20+,26-6+,31-27+ |
| InChIKey |
HPOPIXITRFOEES-WEZTZMKQNA-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 |
CCCCCCCCCCCCCCCCCC(=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 |
