| SpectraBase Spectrum ID |
6P515R0smf |
| Name |
PI 25:0_16:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
930.619729975 u |
| Formula |
C50H91O13P |
| InChI |
InChI=1S/C50H91O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(51)60-40-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)62-44(52)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h6,8,12,14,26,29,42,45-50,53-57H,3-5,7,9-11,13,15-25,27-28,30-41H2,1-2H3,(H,58,59)/b8-6-,14-12-,29-26- |
| InChIKey |
WQNLMZYLUADTFD-BDSBJEOQNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCC\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 |
