| SpectraBase Spectrum ID |
7LCNJlo82bI |
| Name |
PI 18:1_20:3;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
918.546958956 u |
| Formula |
C47H83O15P |
| InChI |
InChI=1S/C47H83O15P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-40(50)59-35-37(36-60-63(57,58)62-47-45(55)43(53)42(52)44(54)46(47)56)61-41(51)34-30-26-22-19-20-24-28-32-39(49)38(48)31-27-23-10-8-6-4-2/h14-15,19,22-24,27-28,37-39,42-49,52-56H,3-13,16-18,20-21,25-26,29-36H2,1-2H3,(H,57,58)/b15-14-,22-19-,27-23+,28-24- |
| InChIKey |
KAABBWOXTNCZFR-MJLGALKXNA-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/C\C=C/CC(O)C(O)C\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
