| SpectraBase Spectrum ID |
7JrssFr7Kka |
| Name |
PI 18:1_18:1;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
894.546958956 u |
| Formula |
C45H83O15P |
| InChI |
InChI=1S/C45H83O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-38(48)57-33-35(34-58-61(55,56)60-45-43(53)41(51)40(50)42(52)44(45)54)59-39(49)32-28-24-21-18-17-19-22-26-30-37(47)36(46)29-25-6-4-2/h12-13,22,26,35-37,40-47,50-54H,3-11,14-21,23-25,27-34H2,1-2H3,(H,55,56)/b13-12-,26-22- |
| InChIKey |
LTEDHORAWDYFMT-NJZKSKOUNA-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/CC(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
