| SpectraBase Spectrum ID |
2XjaclD1DTd |
| Name |
PI O-11:0_17:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
736.452664648 u |
| Formula |
C37H69O12P |
| InChI |
InChI=1S/C37H69O12P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-31(38)48-30(28-46-27-25-23-21-19-12-10-8-6-4-2)29-47-50(44,45)49-37-35(42)33(40)32(39)34(41)36(37)43/h9,11,14-15,30,32-37,39-43H,3-8,10,12-13,16-29H2,1-2H3,(H,44,45)/b11-9-,15-14- |
| InChIKey |
XZISQKJJZKWGSP-BXPCSNPTNA-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 |
CCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
