| SpectraBase Spectrum ID |
2NRYb6Q0ZKp |
| Name |
PI 18:0_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
952.552438258 u |
| Formula |
C47H85O17P |
| InChI |
InChI=1S/C47H85O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-39(50)60-32-35(33-61-65(58,59)64-47-45(56)43(54)42(53)44(55)46(47)57)62-40(51)28-24-20-19-22-26-36-37(49)31-41(52)63-38(36)30-29-34(48)25-21-6-4-2/h19,22,29-30,34-38,41-49,52-57H,3-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b22-19-,30-29+ |
| InChIKey |
QUAJIABNSRNZDL-SZXPTWDZNA-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\C=C/CC1C(O)CC(O)OC1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
