| SpectraBase Spectrum ID |
2sQIBEB6fGN |
| Name |
PI 17:2_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
812.447579267 u |
| Formula |
C42H69O13P |
| InChI |
InChI=1S/C42H69O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)52-32-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)54-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,21,25,27,34,37-42,45-49H,3-5,7,10,13,16,19-20,22-24,26,28-33H2,1-2H3,(H,50,51)/b8-6-,11-9-,14-12-,17-15-,21-18-,27-25- |
| InChIKey |
APJYDENHEPEXSZ-LXBUYMCDNA-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 |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
