| SpectraBase Spectrum ID |
8UPenB7LGoa |
| Name |
PI 21:0_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
872.541479653 u |
| Formula |
C46H81O13P |
| InChI |
InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,12,14,22,25,29,31,38,41-46,49-53H,3-5,7,9-11,13,15-21,23-24,26-28,30,32-37H2,1-2H3,(H,54,55)/b8-6-,14-12-,25-22-,31-29- |
| InChIKey |
ZPHOHIIJGFWYAD-PUWDASDWNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=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 |
