Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2023-07-07 20:53:57 UTC |
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HMDB ID | HMDB0000687 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Leucine |
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Description | Leucine (Leu) or L-leucine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (-NH2) and carboxyl (-COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-leucine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Leucine is found in all organisms ranging from bacteria to plants to animals. It is classified as a non-polar, uncharged (at physiological pH) aliphatic amino acid. Leucine is essential in humans, meaning the body cannot synthesize it, and it must be obtained from the diet. Human dietary sources are foods that contain protein, such as meats, dairy products, soy products, beans and legumes. L-Leucine is a branched chain amino acid (BCAA). The BCAAs consist of leucine, valine and isoleucine (and occasionally threonine). BCAAs are essential amino acids whose carbon structure is marked by a branch point at the beta-carbon position. BCAAs are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. BCAAs have different metabolic routes, with valine going solely to carbohydrates (glucogenic), leucine solely to fats (ketogenic) and isoleucine being both a glucogenic and a ketogenic amino acid. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. The primary metabolic end products of leucine metabolism are acetyl-CoA and acetoacetate; consequently, it is one of the two exclusively ketogenic amino acids, with lysine being the other. Leucine is the most important ketogenic amino acid in humans. The vast majority of l-leucine metabolism is initially catalyzed by the branched-chain amino acid aminotransferase enzyme, producing alpha-ketoisocaproate (alpha-KIC). alpha-KIC is metabolized by the mitochondrial enzyme branched-chain alpha-ketoacid dehydrogenase, which converts it to isovaleryl-CoA. Isovaleryl-CoA is subsequently metabolized by the enzyme isovaleryl-CoA dehydrogenase and converted to beta-methylcrotonyl-CoA (MC-CoA), which is used in the synthesis of acetyl-CoA and other compounds. During biotin deficiency, HMB can be synthesized from MC-CoA via enoyl-CoA hydratase and an unknown thioesterase enzyme, which convert MC-CoA into HMB-CoA and HMB-CoA into HMB respectively. Leucine has the capacity to directly stimulate myofibrillar muscle protein synthesis (PMID 15051860 ). This effect of leucine arises results from its role as an activator of the mechanistic target of rapamycin (mTOR) (PMID 23551944 ) a serine-threonine protein kinase that regulates protein biosynthesis and cell growth. The activation of mTOR by leucine is mediated through Rag GTPases. Leucine, like other BCAAs, is associated with insulin resistance. In particular, higher levels of leucine are observed in the blood of diabetic mice, rats, and humans (PMID 25287287 ). BCAAs such as leucine have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Persistently low leucine levels can result in decreased appetite, poor feeding, lethargy, poor growth, weight loss, skin rashes, hair loss, and desquamation. Many types of inborn errors of BCAA metabolism exist and these are marked by various abnormalities. The most common form is maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAAs and at least one form is correctable by supplementation with 10 mg of biotin daily. - BCAAs are useful because they are metabolized primarily by muscle. Stress states - e.g surgery, trauma, cirrhosis, infections, fever and starvation--require proportionately more BCAAs than other amino acids and probably proportionately more leucine than either valine or isoleucine. BCAAs and other amino acids are frequently fed intravenously (TPN) to malnourished surgical patients and in some cases of severe trauma. BCAAs, particularly leucine, stimulate protein synthesis, increase reutilization of amino acids in many organs and reduce protein breakdown. Furthermore, leucine can be an important source of calories, and is superior as fuel to the ubiquitous intravenous glucose (dextrose). - Leucine also stimulates insulin release, which in turn stimulates protein synthesis and inhibits protein breakdown. These effects are particularly useful in athletic training. Huntington's chorea and anorexic disorders both are characterized by low serum BCAAs. These diseases, as well as forms of Parkinson's, may respond to BCAA therapy. |
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Structure | InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-Amino-4-methylpentanoic acid | ChEBI | (2S)-alpha-2-Amino-4-methylvaleric acid | ChEBI | (2S)-alpha-Leucine | ChEBI | (S)-(+)-Leucine | ChEBI | (S)-Leucine | ChEBI | 2-Amino-4-methylvaleric acid | ChEBI | L | ChEBI | L-Leucin | ChEBI | L-Leuzin | ChEBI | Leu | ChEBI | LEUCINE | ChEBI | (2S)-2-Amino-4-methylpentanoate | Generator | (2S)-a-2-Amino-4-methylvalerate | Generator | (2S)-a-2-Amino-4-methylvaleric acid | Generator | (2S)-alpha-2-Amino-4-methylvalerate | Generator | (2S)-Α-2-amino-4-methylvalerate | Generator | (2S)-Α-2-amino-4-methylvaleric acid | Generator | (2S)-a-Leucine | Generator | (2S)-Α-leucine | Generator | 2-Amino-4-methylvalerate | Generator | (S)-2-Amino-4-methylpentanoate | HMDB | (S)-2-Amino-4-methylpentanoic acid | HMDB | (S)-2-Amino-4-methylvalerate | HMDB | (S)-2-Amino-4-methylvaleric acid | HMDB | 4-Methyl-L-norvaline | HMDB | L-(+)-Leucine | HMDB | L-a-Aminoisocaproate | HMDB | L-a-Aminoisocaproic acid | HMDB | L-alpha-Aminoisocaproate | HMDB | L-alpha-Aminoisocaproic acid | HMDB | Leucine, L-isomer | HMDB | L-Isomer leucine | HMDB | Leucine, L isomer | HMDB |
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Chemical Formula | C6H13NO2 |
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Average Molecular Weight | 131.1729 |
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Monoisotopic Molecular Weight | 131.094628665 |
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IUPAC Name | (2S)-2-amino-4-methylpentanoic acid |
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Traditional Name | L-leucine |
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CAS Registry Number | 61-90-5 |
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SMILES | CC(C)C[C@H](N)C(O)=O |
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InChI Identifier | InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 |
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InChI Key | ROHFNLRQFUQHCH-YFKPBYRVSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Leucine and derivatives |
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Alternative Parents | |
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Substituents | - Leucine or derivatives
- Alpha-amino acid
- L-alpha-amino acid
- Branched fatty acid
- Methyl-branched fatty acid
- Fatty acid
- Fatty acyl
- Amino acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | Biological locationSourceExogenous- Exogenous (HMDB: HMDB0000687)
FoodHerb and spiceVegetableFruitNutCereal and cereal productPulseGourdCoffee and coffee productSoyTeaDishBaking goodBeverageAquatic originBaby foodAnimal originUnclassified food or beverageFat and oilMilk and milk productOther milk productFermented milk productUnfermented milk- Milk (Other mammals) (FooDB: FOOD00690)
- Milk (Human) (FooDB: FOOD00666)
- Milk (Cow) (FooDB: FOOD00618)
- Cow milk, pasteurized, vitamin A + D added, 0% fat (FooDB: FOOD00889)
- Cow milk, pasteurized, vitamin A + D added, 1% fat (FooDB: FOOD00890)
- Cow milk, pasteurized, vitamin A + D added, 2% fat (FooDB: FOOD00891)
- Cow milk, pasteurized, vitamin D added, 3.25% fat (FooDB: FOOD00892)
Fermented milk ConfectioneryCocoa and cocoa productSnackEgg
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 268 - 288 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 21.5 mg/mL | Not Available | LogP | -1.52 | HANSCH,C ET AL. (1995) |
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Experimental Chromatographic Properties | Experimental Collision Cross Sections |
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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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L-Leucine,1TMS,isomer #1 | CC(C)C[C@H](N)C(=O)O[Si](C)(C)C | 1170.2 | Semi standard non polar | 33892256 | L-Leucine,1TMS,isomer #2 | CC(C)C[C@H](N[Si](C)(C)C)C(=O)O | 1254.8 | Semi standard non polar | 33892256 | L-Leucine,2TMS,isomer #1 | CC(C)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1291.2 | Semi standard non polar | 33892256 | L-Leucine,2TMS,isomer #1 | CC(C)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1309.8 | Standard non polar | 33892256 | L-Leucine,2TMS,isomer #1 | CC(C)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1399.1 | Standard polar | 33892256 | L-Leucine,2TMS,isomer #2 | CC(C)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1455.3 | Semi standard non polar | 33892256 | L-Leucine,2TMS,isomer #2 | CC(C)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1364.0 | Standard non polar | 33892256 | L-Leucine,2TMS,isomer #2 | CC(C)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1562.8 | Standard polar | 33892256 | L-Leucine,3TMS,isomer #1 | CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1493.4 | Semi standard non polar | 33892256 | L-Leucine,3TMS,isomer #1 | CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1445.1 | Standard non polar | 33892256 | L-Leucine,3TMS,isomer #1 | CC(C)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1394.1 | Standard polar | 33892256 | L-Leucine,1TBDMS,isomer #1 | CC(C)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C | 1398.1 | Semi standard non polar | 33892256 | L-Leucine,1TBDMS,isomer #2 | CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O | 1488.3 | Semi standard non polar | 33892256 | L-Leucine,2TBDMS,isomer #1 | CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1716.4 | Semi standard non polar | 33892256 | L-Leucine,2TBDMS,isomer #1 | CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1724.8 | Standard non polar | 33892256 | L-Leucine,2TBDMS,isomer #1 | CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1705.1 | Standard polar | 33892256 | L-Leucine,2TBDMS,isomer #2 | CC(C)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1852.9 | Semi standard non polar | 33892256 | L-Leucine,2TBDMS,isomer #2 | CC(C)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1787.1 | Standard non polar | 33892256 | L-Leucine,2TBDMS,isomer #2 | CC(C)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1780.4 | Standard polar | 33892256 | L-Leucine,3TBDMS,isomer #1 | CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2117.0 | Semi standard non polar | 33892256 | L-Leucine,3TBDMS,isomer #1 | CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2059.0 | Standard non polar | 33892256 | L-Leucine,3TBDMS,isomer #1 | CC(C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1820.9 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS) | splash10-0pb9-0900000000-c0176b3cef05fc597576 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS) | splash10-0a4i-0900000000-eb7cee37b9d78694010c | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS) | splash10-0a4i-0900000000-7033b5fdcd4216168462 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-0a4i-0900000000-cd1de48a6db61eb4455e | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS) | splash10-05fr-7900000000-e3b993b282ec2115b484 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine EI-B (Non-derivatized) | splash10-0019-9000000000-6e468213b3429cf627bc | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine EI-B (Non-derivatized) | splash10-0a4i-0900000000-ef06e48ca82519977a37 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Non-derivatized) | splash10-0pb9-0900000000-c0176b3cef05fc597576 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Non-derivatized) | splash10-0a4i-0900000000-eb7cee37b9d78694010c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Non-derivatized) | splash10-0a4i-0900000000-7033b5fdcd4216168462 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Non-derivatized) | splash10-0a4i-0900000000-cd1de48a6db61eb4455e | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-QQ (Non-derivatized) | splash10-0udi-1391000000-5183562a14017e557e33 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Leucine GC-EI-TOF (Non-derivatized) | splash10-05fr-7900000000-e3b993b282ec2115b484 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-70cdb961a0819be4318a | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucine GC-MS (1 TMS) - 70eV, Positive | splash10-000i-9100000000-991398731b9d8305622c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Leucine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-000l-9000000000-bf752e458f13eed8d7a2 | 2018-05-25 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine Quattro_QQQ 10V, Positive-QTOF (Annotated) | splash10-000i-9100000000-05b5a7a191a32803595e | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine Quattro_QQQ 25V, Positive-QTOF (Annotated) | splash10-0006-9000000000-5302e9c96e75e06e9705 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine Quattro_QQQ 40V, Positive-QTOF (Annotated) | splash10-0006-9000000000-9e70778b46864cd22996 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine EI-B (HITACHI M-80) , Positive-QTOF | splash10-0019-9000000000-6e468213b3429cf627bc | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-001i-0900000000-4f403c61aaa8a103c049 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-000i-9000000000-d85fcc558423654f45fd | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-000i-9000000000-931937d3bdd49b3ae623 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-0002-0930000000-aa1256c9224fecacf025 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-001i-0900000000-0a72425a86f804d3a16b | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-000i-9000000000-4ed8cafebf4ee4e82e6a | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-000i-9000000000-3ac62b780abd90dd28b1 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOF | splash10-000i-9000000000-eb75eb03a58512ea36df | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF | splash10-001i-0900000000-c0f28e4ebdef67c5b509 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF | splash10-001i-0900000000-0751a9e803a2e7715d1a | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF | splash10-001i-5900000000-8040fc883917239630a7 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOF | splash10-016s-9000000000-a7f9e8d43e66dbd02b6f | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF | splash10-001r-7900000000-da119558c426d9c9d3a1 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF | splash10-000i-9000000000-ae8365105ae2a18e0c10 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF | splash10-000f-9000000000-228ee614be6648b37433 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF | splash10-0006-9000000000-d1f3e047af455e156a1e | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF | splash10-0006-9000000000-409dfbdb20719c3afda5 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive-QTOF | splash10-001i-0900000000-720554d58264a9cfdb67 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF | splash10-001i-0900000000-90fab591d1f6d6318002 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Leucine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF | splash10-001i-0900000000-ed843252a559d532dc5e | 2012-08-31 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Leucine 10V, Positive-QTOF | splash10-0019-9500000000-b9f1203176ce0ca7c11c | 2016-09-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Experimental 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | 2012-12-04 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Experimental 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, experimental) | 2021-10-10 | Wishart Lab | View Spectrum | Experimental 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | 2012-12-05 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Quadrupole Ion Trap, ESI+, Adduct: [M+H]+) | 2022-02-11 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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