| SpectraBase Spectrum ID |
FzT3OonxlCN |
| Name |
PI 18:0_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
974.536788194 u |
| Formula |
C49H83O17P |
| InChI |
InChI=1S/C49H83O17P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-30-42(54)63-35-41(36-64-67(61,62)66-49-47(59)45(57)44(56)46(58)48(49)60)65-43(55)34-33-40(53)32-31-39(52)29-24-20-19-23-28-38(51)27-22-18-17-21-26-37(2)50/h18-24,26,28-29,31-32,37-41,44-53,56-60H,3-17,25,27,30,33-36H2,1-2H3,(H,61,62)/b20-19+,22-18+,26-21-,28-23-,29-24+,32-31+ |
| InChIKey |
JXVDSKANTABWRL-ZREGQKFPNA-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)CCC(O)\C=C\C(O)\C=C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
