Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 10:24:40 UTC |
---|
Update Date | 2021-09-26 23:05:07 UTC |
---|
HMDB ID | HMDB0252498 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Fructosylvaline |
---|
Description | 3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fructosylvaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fructosylvaline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CC(C)C(NCC(=O)C(O)C(O)C(O)CO)C(O)=O InChI=1S/C11H21NO7/c1-5(2)8(11(18)19)12-3-6(14)9(16)10(17)7(15)4-13/h5,7-10,12-13,15-17H,3-4H2,1-2H3,(H,18,19) |
---|
Synonyms | Value | Source |
---|
3-Methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoate | Generator |
|
---|
Chemical Formula | C11H21NO7 |
---|
Average Molecular Weight | 279.289 |
---|
Monoisotopic Molecular Weight | 279.13180202 |
---|
IUPAC Name | 3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid |
---|
Traditional Name | 3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)C(NCC(=O)C(O)C(O)C(O)CO)C(O)=O |
---|
InChI Identifier | InChI=1S/C11H21NO7/c1-5(2)8(11(18)19)12-3-6(14)9(16)10(17)7(15)4-13/h5,7-10,12-13,15-17H,3-4H2,1-2H3,(H,18,19) |
---|
InChI Key | JEQHVKBNRPNQDY-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Valine and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Valine or derivatives
- Alpha-amino acid
- Hydroxy fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Monosaccharide
- Beta-hydroxy ketone
- Acyloin
- Fatty acid
- Fatty acyl
- Alpha-hydroxy ketone
- Alpha-aminoketone
- 1,3-aminoalcohol
- Secondary alcohol
- 1,2-diol
- Ketone
- Amino acid
- Secondary amine
- Polyol
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Amine
- Primary alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- Organonitrogen compound
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
---|
DeepCCS | [M+H]+ | 157.726 | 30932474 | DeepCCS | [M-H]- | 155.368 | 30932474 | DeepCCS | [M-2H]- | 188.253 | 30932474 | DeepCCS | [M+Na]+ | 163.819 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Fructosylvaline,6TMS,isomer #1 | CC(C)C(NCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2376.2 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #1 | CC(C)C(NCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2457.0 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #1 | CC(C)C(NCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2485.9 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #10 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2435.8 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #10 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2486.8 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #10 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2566.3 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #11 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2461.3 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #11 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2452.9 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #11 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2656.1 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #12 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2428.6 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #12 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2499.6 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #12 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2599.5 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #13 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2474.7 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #13 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2463.4 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #13 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2686.5 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #2 | CC(C)C(NC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2370.2 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #2 | CC(C)C(NC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2479.5 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #2 | CC(C)C(NC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2547.7 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #3 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2401.5 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #3 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2493.2 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #3 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2448.9 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #4 | CC(C)C(C(=O)O)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2475.4 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #4 | CC(C)C(C(=O)O)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2477.5 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #4 | CC(C)C(C(=O)O)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2598.6 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #5 | CC(C)C(C(=O)O)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2500.8 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #5 | CC(C)C(C(=O)O)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2433.4 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #5 | CC(C)C(C(=O)O)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2680.7 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #6 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C | 2442.4 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #6 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C | 2485.5 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #6 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C | 2557.4 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #7 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C | 2463.1 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #7 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C | 2446.9 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #7 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C | 2644.3 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #8 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C | 2437.1 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #8 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C | 2491.9 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #8 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C | 2544.8 | Standard polar | 33892256 | Fructosylvaline,6TMS,isomer #9 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C | 2452.9 | Semi standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #9 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C | 2456.0 | Standard non polar | 33892256 | Fructosylvaline,6TMS,isomer #9 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C | 2647.2 | Standard polar | 33892256 | Fructosylvaline,7TMS,isomer #1 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2466.9 | Semi standard non polar | 33892256 | Fructosylvaline,7TMS,isomer #1 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2560.6 | Standard non polar | 33892256 | Fructosylvaline,7TMS,isomer #1 | CC(C)C(C(=O)O[Si](C)(C)C)N(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2511.0 | Standard polar | 33892256 | Fructosylvaline,7TMS,isomer #2 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2477.3 | Semi standard non polar | 33892256 | Fructosylvaline,7TMS,isomer #2 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2518.0 | Standard non polar | 33892256 | Fructosylvaline,7TMS,isomer #2 | CC(C)C(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C | 2567.1 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-9320000000-260377b229e6cecc56a0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fructosylvaline GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fructosylvaline 10V, Positive-QTOF | splash10-01ox-0190000000-0be035c7d9c9a0c91209 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fructosylvaline 20V, Positive-QTOF | splash10-03e9-6900000000-77ba364904bb945eeea0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fructosylvaline 40V, Positive-QTOF | splash10-08gr-9000000000-4848b8cc98f4dc7d6f6b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fructosylvaline 10V, Negative-QTOF | splash10-004i-1490000000-7a26994c2d7ad6e75f6d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fructosylvaline 20V, Negative-QTOF | splash10-0ap0-9400000000-a496e455f4fa2e09f123 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fructosylvaline 40V, Negative-QTOF | splash10-0a4r-9100000000-c507691a0072558512dc | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
|
---|