| SpectraBase Spectrum ID |
7JDzU2Trf2I |
| Name |
PI 4:0_16:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
636.291078623 u |
| Formula |
C29H49O13P |
| InChI |
InChI=1S/C29H49O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(31)41-21(19-39-22(30)17-4-2)20-40-43(37,38)42-29-27(35)25(33)24(32)26(34)28(29)36/h5-6,8-9,11-12,21,24-29,32-36H,3-4,7,10,13-20H2,1-2H3,(H,37,38)/b6-5-,9-8-,12-11- |
| InChIKey |
WTDYFGYSVXPVFK-AGRJPVHONA-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(=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 |
