SpectraBase Compound ID | DwWaRCscAqf |
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InChI | InChI=1S/C32H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(34)42-23-25(33)24-43-45(40,41)44-32-30(38)28(36)27(35)29(37)31(32)39/h25,27-33,35-39H,2-24H2,1H3,(H,40,41) |
InChIKey | YKFWIDAILHEDBG-UHFFFAOYNA-N |
Mol Weight | 670.8 g/mol |
Molecular Formula | C32H63O12P |
Exact Mass | 670.405714 g/mol |
SpectraBase Spectrum ID | 6jSIOz6GE5T |
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Name | LPI 23:0 |
Classification | Glycerophospholipids [GP] |
Comments | Lysophosphatidylinositol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 670.405714455 u |
Formula | C32H63O12P |
InChI | InChI=1S/C32H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(34)42-23-25(33)24-43-45(40,41)44-32-30(38)28(36)27(35)29(37)31(32)39/h25,27-33,35-39H,2-24H2,1H3,(H,40,41) |
InChIKey | YKFWIDAILHEDBG-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)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 |