| SpectraBase Compound ID | KvcaMnJB7Pr |
|---|---|
| InChI | InChI=1S/C30H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)40-21-23(31)22-41-43(38,39)42-30-28(36)26(34)25(33)27(35)29(30)37/h23,25-31,33-37H,2-22H2,1H3,(H,38,39) |
| InChIKey | LNYWGWKZLIMANB-UHFFFAOYNA-N |
| Mol Weight | 642.8 g/mol |
| Molecular Formula | C30H59O12P |
| Exact Mass | 642.374414 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1GmUhZZ6Tiy |
|---|---|
| Name | LPI 21:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysophosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 642.374414326 u |
| Formula | C30H59O12P |
| InChI | InChI=1S/C30H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)40-21-23(31)22-41-43(38,39)42-30-28(36)26(34)25(33)27(35)29(30)37/h23,25-31,33-37H,2-22H2,1H3,(H,38,39) |
| InChIKey | LNYWGWKZLIMANB-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 | CCCCCCCCCCCCCCCCCCCCC(=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 |