| SpectraBase Spectrum ID |
L6XRy8OHG3p |
| Name |
PI 18:1_18:2;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
892.531308891 u |
| Formula |
C45H81O15P |
| InChI |
InChI=1S/C45H81O15P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-38(46)56-34-37(35-57-61(54,55)60-45-43(51)41(49)40(48)42(50)44(45)52)58-39(47)33-29-25-22-19-16-17-20-23-27-31-36(59-53)30-26-6-4-2/h12-13,20,23,27,31,36-37,40-45,48-53H,3-11,14-19,21-22,24-26,28-30,32-35H2,1-2H3,(H,54,55)/b13-12-,23-20-,31-27+ |
| InChIKey |
BLODYYVFVQUDAS-DYMQBEGYNA-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)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C=C/C(CCCCC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
