| SpectraBase Compound ID | HVRRcGFD2Zl |
|---|---|
| InChI | InChI=1S/C25H47O13P/c1-3-5-6-7-8-9-10-11-12-14-19(27)37-17(15-35-18(26)13-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34) |
| InChIKey | HKVLEYWXMQKSQP-UHFFFAOYNA-N |
| Mol Weight | 586.6 g/mol |
| Molecular Formula | C25H47O13P |
| Exact Mass | 586.275429 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5TfRsBw65Ge |
|---|---|
| Name | PI 4:0_12:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 586.275428558 u |
| Formula | C25H47O13P |
| InChI | InChI=1S/C25H47O13P/c1-3-5-6-7-8-9-10-11-12-14-19(27)37-17(15-35-18(26)13-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34) |
| InChIKey | HKVLEYWXMQKSQP-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 | CCCCCCCCCCCC(=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 |