| SpectraBase Spectrum ID |
6QuetcNMKMF |
| Name |
PI O-17:1_16:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
806.530914970 u |
| Formula |
C42H79O12P |
| InChI |
InChI=1S/C42H79O12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-51-33-35(34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48)53-36(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14-17,35,37-42,44-48H,3-13,18-34H2,1-2H3,(H,49,50)/b16-14-,17-15- |
| InChIKey |
XWKCTUWTXCDHJK-RYOQUFEFNA-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 |
CCCCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
