| SpectraBase Spectrum ID |
LUntQCNwUTb |
| Name |
PI 18:1_20:5;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
946.505488065 u |
| Formula |
C47H79O17P |
| InChI |
InChI=1S/C47H79O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(48)58-32-35(33-59-65(56,57)64-47-45(53)43(51)42(50)44(52)46(47)54)60-41(49)28-24-20-19-22-26-36-37(39-31-38(36)62-63-39)30-29-34(61-55)25-21-6-4-2/h6,12-13,19,21-22,29-30,34-39,42-47,50-55H,3-5,7-11,14-18,20,23-28,31-33H2,1-2H3,(H,56,57)/b13-12-,21-6-,22-19-,30-29+ |
| InChIKey |
RWFATANWSXAAOL-GDXSYRPPNA-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)CCC\C=C/CC1C2CC(OO2)C1\C=C\C(C\C=C/CC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
