SpectraBase Compound ID | 5XJfCXrkLGO |
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InChI | InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/i1D3,2D2,3D2 |
InChIKey | RZRNAYUHWVFMIP-IJGLUQEONA-N |
Mol Weight | 363.6 g/mol |
Molecular Formula | C21H332H7O4 |
Exact Mass | 363.336597 g/mol |
SpectraBase Spectrum ID | G6LX94rW7hW |
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Name | MG 18:1(d7) |
Classification | Glycerolipids [GL] |
Comments | Monoacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 363.336596985 u |
Formula | C21H33D7O4 |
InChI | InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/i1D3,2D2,3D2 |
InChIKey | RZRNAYUHWVFMIP-IJGLUQEONA-N |
Ion Polarity | P |
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+NH4]+ |
SMILES | OCC([H])(O)COC(CCCCCCC/C=C\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |