Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:00:55 UTC |
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Update Date | 2021-09-14 15:40:00 UTC |
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HMDB ID | HMDB0014038 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Deisopropyl-fluvastatin |
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Description | N-Deisopropyl-fluvastatin is only found in individuals that have used or taken Fluvastatin. N-Deisopropyl-fluvastatin is a metabolite of Fluvastatin. N-deisopropyl-fluvastatin belongs to the family of Indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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Structure | O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1 |
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Synonyms | Value | Source |
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(3S,5R,6E)-7-[3-(4-Fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate | HMDB |
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Chemical Formula | C21H20FNO4 |
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Average Molecular Weight | 369.3862 |
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Monoisotopic Molecular Weight | 369.137636338 |
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IUPAC Name | (3S,5R,6E)-7-[3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid |
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Traditional Name | (3S,5R,6E)-7-[3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O |
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InChI Identifier | InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1 |
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InChI Key | POFAWBXODXSMNI-IGXNXKSNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrroles |
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Sub Class | Substituted pyrroles |
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Direct Parent | Phenylpyrroles |
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Alternative Parents | |
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Substituents | - 3-phenylpyrrole
- Indole
- Indole or derivatives
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Beta-hydroxy acid
- Fluorobenzene
- Halobenzene
- Halogenated fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Hydroxy acid
- Fatty acyl
- Fatty acid
- Benzenoid
- Unsaturated fatty acid
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid derivative
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-Deisopropyl-fluvastatin,1TMS,isomer #1 | C[Si](C)(C)O[C@H](CC(=O)O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1 | 3244.1 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,1TMS,isomer #2 | C[Si](C)(C)O[C@@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)C[C@H](O)CC(=O)O | 3300.2 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,1TMS,isomer #3 | C[Si](C)(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1 | 3279.6 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,1TMS,isomer #4 | C[Si](C)(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C21 | 3261.0 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C[C@H](C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C | 3268.2 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TMS,isomer #2 | C[Si](C)(C)O[C@H](CC(=O)O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C | 3275.6 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TMS,isomer #3 | C[Si](C)(C)O[C@H](CC(=O)O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C | 3224.4 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TMS,isomer #4 | C[Si](C)(C)OC(=O)C[C@@H](O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C | 3292.6 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TMS,isomer #5 | C[Si](C)(C)O[C@@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)C[C@H](O)CC(=O)O | 3272.6 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TMS,isomer #6 | C[Si](C)(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C | 3236.3 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C)O[Si](C)(C)C | 3307.2 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,3TMS,isomer #2 | C[Si](C)(C)OC(=O)C[C@H](C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C | 3218.2 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,3TMS,isomer #3 | C[Si](C)(C)O[C@H](CC(=O)O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C | 3256.9 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,3TMS,isomer #4 | C[Si](C)(C)OC(=O)C[C@@H](O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C | 3255.2 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,4TMS,isomer #1 | C[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 3271.4 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,4TMS,isomer #1 | C[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2885.8 | Standard non polar | 33892256 | N-Deisopropyl-fluvastatin,4TMS,isomer #1 | C[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 3348.4 | Standard polar | 33892256 | N-Deisopropyl-fluvastatin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1 | 3527.4 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)C[C@H](O)CC(=O)O | 3573.5 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1 | 3553.6 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C21 | 3428.1 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C(C)(C)C | 3762.6 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C(C)(C)C | 3785.9 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 3605.8 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C(C)(C)C | 3781.1 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)O[C@@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C[C@H](O)CC(=O)O | 3674.5 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C | 3624.7 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3953.5 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3789.7 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3831.5 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3852.7 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4000.7 | Semi standard non polar | 33892256 | N-Deisopropyl-fluvastatin,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3585.4 | Standard non polar | 33892256 | N-Deisopropyl-fluvastatin,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3586.2 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-Deisopropyl-fluvastatin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gvo-5092000000-98c226e0db0d6cca5b03 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Deisopropyl-fluvastatin GC-MS (3 TMS) - 70eV, Positive | splash10-009i-9215550000-0a3e98995d986b86bce3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Deisopropyl-fluvastatin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 10V, Positive-QTOF | splash10-0ue9-0019000000-77104d3eea0d9c56b59b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 20V, Positive-QTOF | splash10-0ff0-3079000000-b77c881ed2c8240feabb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 40V, Positive-QTOF | splash10-03di-6191000000-daf593e4e9c75594866e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 10V, Negative-QTOF | splash10-014i-1019000000-fa2240e1d518ebfef548 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 20V, Negative-QTOF | splash10-0r00-9278000000-3c2ece1356bda1648da2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 40V, Negative-QTOF | splash10-0a4i-9160000000-55725a772d5d6f7c2ff0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 10V, Negative-QTOF | splash10-0ldi-0009000000-cdd903da09b114b588f0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 20V, Negative-QTOF | splash10-08fr-1094000000-565e077687dac844d38d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 40V, Negative-QTOF | splash10-00li-2093000000-3f500c4166dc48c702e7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 10V, Positive-QTOF | splash10-00di-0039000000-fd89232d00ce5ca53e6d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 20V, Positive-QTOF | splash10-001i-0049000000-319b6b8fdf240673079f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 40V, Positive-QTOF | splash10-00dr-0291000000-8b571cc7cfa05d5f95e2 | 2021-09-24 | Wishart Lab | View Spectrum |
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