| SpectraBase Spectrum ID |
C9VgRkHlfns |
| Name |
PI O-13:1_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
708.421364519 u |
| Formula |
C35H65O12P |
| InChI |
InChI=1S/C35H65O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-44-26-28(46-29(36)24-22-20-18-16-14-12-10-8-6-4-2)27-45-48(42,43)47-35-33(40)31(38)30(37)32(39)34(35)41/h7-10,28,30-35,37-41H,3-6,11-27H2,1-2H3,(H,42,43)/b9-7-,10-8- |
| InChIKey |
LZKYVQUMUMTAOP-XOHWUJONNA-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 |
CCC\C=C/CCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
