| SpectraBase Spectrum ID |
4zAazZI2u1V |
| Name |
PI 20:1_26:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
996.666680168 u |
| Formula |
C55H97O13P |
| InChI |
InChI=1S/C55H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(57)67-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)45-65-48(56)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,47,50-55,58-62H,3-4,6,8-10,12,14-16,21,24-46H2,1-2H3,(H,63,64)/b7-5-,13-11-,19-17-,20-18-,23-22- |
| InChIKey |
IEQYRJBMUPWSBX-GAXXYEEVNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC\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 |
