| SpectraBase Spectrum ID |
KTgAEwug53l |
| Name |
PI 3:0_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
706.369328945 u |
| Formula |
C34H59O13P |
| InChI |
InChI=1S/C34H59O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(36)46-26(24-44-27(35)4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h8-9,11-12,14-15,26,29-34,37-41H,3-7,10,13,16-25H2,1-2H3,(H,42,43)/b9-8-,12-11-,15-14- |
| InChIKey |
VKSPRFLAXPNSOS-ORZIMQNZNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC(=O)CC)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 |
