| SpectraBase Spectrum ID |
7NDVw9zvAja |
| Name |
PI 4:0_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
612.291078623 u |
| Formula |
C27H49O13P |
| InChI |
InChI=1S/C27H49O13P/c1-3-5-6-7-8-9-10-11-12-13-14-16-21(29)39-19(17-37-20(28)15-4-2)18-38-41(35,36)40-27-25(33)23(31)22(30)24(32)26(27)34/h7-8,19,22-27,30-34H,3-6,9-18H2,1-2H3,(H,35,36)/b8-7- |
| InChIKey |
CNBLDIXPMKAMMT-FPLPWBNLNA-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/CCCCCCCC(=O)OC(COC(=O)CCC)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
