| SpectraBase Spectrum ID |
6jeJfPGEtfB |
| Name |
PI 6:0_17:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
680.353678880 u |
| Formula |
C32H57O13P |
| InChI |
InChI=1S/C32H57O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-26(34)44-24(22-42-25(33)20-18-6-4-2)23-43-46(40,41)45-32-30(38)28(36)27(35)29(37)31(32)39/h8-9,11-12,24,27-32,35-39H,3-7,10,13-23H2,1-2H3,(H,40,41)/b9-8-,12-11- |
| InChIKey |
DUJQJZHYIYJENK-MURFETPANA-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 |
CCCCCC(=O)OCC(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 |
