| SpectraBase Spectrum ID |
EdeS2wCjziT |
| Name |
PI O-16:1_11:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
724.452664648 u |
| Formula |
C36H69O12P |
| InChI |
InChI=1S/C36H69O12P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-45-27-29(47-30(37)25-23-21-19-12-10-8-6-4-2)28-46-49(43,44)48-36-34(41)32(39)31(38)33(40)35(36)42/h13-14,29,31-36,38-42H,3-12,15-28H2,1-2H3,(H,43,44)/b14-13- |
| InChIKey |
LFBKNDZGVKZGTC-YPKPFQOONA-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 |
CCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCC)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
