SpectraBase Compound ID | 3pISS4VBXMH |
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InChI | InChI=1S/C32H61O13P/c1-3-5-7-9-11-13-15-17-19-21-26(34)44-24(22-42-25(33)20-18-16-14-12-10-8-6-4-2)23-43-46(40,41)45-32-30(38)28(36)27(35)29(37)31(32)39/h24,27-32,35-39H,3-23H2,1-2H3,(H,40,41) |
InChIKey | LHYILYBRKOCMNR-UHFFFAOYNA-N |
Mol Weight | 684.8 g/mol |
Molecular Formula | C32H61O13P |
Exact Mass | 684.384979 g/mol |
SpectraBase Spectrum ID | Eik33ygSjD9 |
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Name | PI 11:0_12:0 |
Classification | Glycerophospholipids [GP] |
Comments | Phosphatidylinositol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 684.384979009 u |
Formula | C32H61O13P |
InChI | InChI=1S/C32H61O13P/c1-3-5-7-9-11-13-15-17-19-21-26(34)44-24(22-42-25(33)20-18-16-14-12-10-8-6-4-2)23-43-46(40,41)45-32-30(38)28(36)27(35)29(37)31(32)39/h24,27-32,35-39H,3-23H2,1-2H3,(H,40,41) |
InChIKey | LHYILYBRKOCMNR-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)CCCCCCCCCC)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 |