| SpectraBase Compound ID | AnP5ZA3G8F9 |
|---|---|
| InChI | InChI=1S/C16H29O13P/c1-3-5-10(18)28-8(6-26-9(17)4-2)7-27-30(24,25)29-16-14(22)12(20)11(19)13(21)15(16)23/h8,11-16,19-23H,3-7H2,1-2H3,(H,24,25) |
| InChIKey | XDETVOWPZMUMPN-UHFFFAOYNA-N |
| Mol Weight | 460.37 g/mol |
| Molecular Formula | C16H29O13P |
| Exact Mass | 460.134578 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9s0whKjoetP |
|---|---|
| Name | PI 3:0_4:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 460.134577979 u |
| Formula | C16H29O13P |
| InChI | InChI=1S/C16H29O13P/c1-3-5-10(18)28-8(6-26-9(17)4-2)7-27-30(24,25)29-16-14(22)12(20)11(19)13(21)15(16)23/h8,11-16,19-23H,3-7H2,1-2H3,(H,24,25) |
| InChIKey | XDETVOWPZMUMPN-UHFFFAOYNA-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)OC(COC(=O)CC)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 |