Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2012-09-11 18:38:40 UTC |
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Update Date | 2023-02-21 17:23:43 UTC |
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HMDB ID | HMDB0033871 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Benzylamine |
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Description | Benzylamine, also known as a-aminotoluene or moringine, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Benzylamine is found, on average, in the highest concentration within a few different foods, such as corns, white cabbages, and cabbages and in a lower concentration in wild carrots, carrots, and apples. Benzylamine has also been detected, but not quantified, in several different foods, such as common chokecherries, black cabbages, macadamia nut (m. tetraphylla), ginsengs, and lettuces. This could make benzylamine a potential biomarker for the consumption of these foods. |
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Structure | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 |
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Synonyms | Value | Source |
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(Aminomethyl)benzene | ChEBI | (Phenylmethyl)amine | ChEBI | alpha-Aminotoluene | ChEBI | Benzenemethanamine | ChEBI | Monobenzylamine | ChEBI | Moringine | ChEBI | N-Benzylamine | ChEBI | Omega-aminotoluene | ChEBI | a-Aminotoluene | Generator | Α-aminotoluene | Generator | Benzylamine hydrobromide | MeSH | Benzylamine hydrochloride | MeSH | Benzylamine monosulfate | MeSH | .omega.-aminotoluene | HMDB | 1-Phenylmethanamine | HMDB | 1Utj | HMDB | 1Utn | HMDB | 2Bza | HMDB | ABN | HMDB | Aminotoluene | HMDB | Benzenemethanamine, 9ci | HMDB | laquo omegaraquo -Aminotoluene | HMDB | Phenylmethanamine | HMDB | Quadrapure(TM) benzylamine | HMDB | Quadrapure(TM) bza | HMDB | Sumine 2005 | HMDB | Sumine 2006 | HMDB | Toluene,alpha-amino | HMDB |
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Chemical Formula | C7H9N |
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Average Molecular Weight | 107.1531 |
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Monoisotopic Molecular Weight | 107.073499293 |
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IUPAC Name | phenylmethanamine |
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Traditional Name | benzylamine |
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CAS Registry Number | 100-46-9 |
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SMILES | NCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 |
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InChI Key | WGQKYBSKWIADBV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylmethylamines |
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Direct Parent | Phenylmethylamines |
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Alternative Parents | |
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Substituents | - Phenylmethylamine
- Benzylamine
- Aralkylamine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | |
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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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Benzylamine,1TMS,isomer #1 | C[Si](C)(C)NCC1=CC=CC=C1 | 1231.7 | Semi standard non polar | 33892256 | Benzylamine,1TMS,isomer #1 | C[Si](C)(C)NCC1=CC=CC=C1 | 1182.7 | Standard non polar | 33892256 | Benzylamine,2TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=CC=C1)[Si](C)(C)C | 1425.5 | Semi standard non polar | 33892256 | Benzylamine,2TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=CC=C1)[Si](C)(C)C | 1400.6 | Standard non polar | 33892256 | Benzylamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1 | 1457.1 | Semi standard non polar | 33892256 | Benzylamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC=CC=C1 | 1409.5 | Standard non polar | 33892256 | Benzylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 1832.7 | Semi standard non polar | 33892256 | Benzylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 1802.7 | Standard non 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 - Benzylamine GC-MS (2 TMS) | splash10-01p9-4920000000-0f4ada396b9bee541485 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzylamine EI-B (Non-derivatized) | splash10-0a6r-9600000000-76805d0c1bcba470e1e9 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzylamine EI-B (Non-derivatized) | splash10-0a6r-9500000000-3b232f493a2c14360f5f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzylamine EI-B (Non-derivatized) | splash10-0a6r-9700000000-7e253eff483b8a31ec7a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzylamine GC-MS (Non-derivatized) | splash10-01p9-4920000000-0f4ada396b9bee541485 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Benzylamine GC-EI-TOF (Non-derivatized) | splash10-000i-3920000000-24949e7f9e479e44f96a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9400000000-012edeef3ad21b1f83fd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzylamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-8900000000-7ef28c10b30a125e9a04 | 2015-03-01 | 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 - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-79ff95be504a5efad264 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-79ff95be504a5efad264 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-79ff95be504a5efad264 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-864a48552fea562fc370 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-79ff95be504a5efad264 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-8427480b81d41b80571e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-10b0a2c3d32b9a216fb0 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-eae6015976352ec30df3 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-f5b6e01ed535982c3a2f | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-546d86dcbfb4752d0739 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-f81d8a7234ccf1e8d6b7 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-f49cbaea9ee4d92d9d2d | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-0006-9000000000-1180a5ab497a1bedf753 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine ESI-ITFT , positive-QTOF | splash10-00kf-9000000000-df34f470ef53726c9f4c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine LC-ESI-QFT , positive-QTOF | splash10-0a4i-0900000000-de01e2fbc1afc209a498 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine 45V, Positive-QTOF | splash10-0006-9000000000-79ff95be504a5efad264 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine 120V, Positive-QTOF | splash10-0006-9000000000-5dca33a19b0cd29583ff | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine 105V, Positive-QTOF | splash10-0006-9000000000-a252dadec22c2a6b26b8 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Benzylamine 30V, Positive-QTOF | splash10-0006-9000000000-8427480b81d41b80571e | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzylamine 10V, Positive-QTOF | splash10-0a4i-0900000000-2ea49c7261b19840449d | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzylamine 20V, Positive-QTOF | splash10-0a4i-1900000000-4c1b78093f6f02248c71 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzylamine 40V, Positive-QTOF | splash10-1029-9100000000-ae7d6de0223ba67982ac | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzylamine 10V, Negative-QTOF | splash10-0a4i-1900000000-aabc088d9596196c825a | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzylamine 20V, Negative-QTOF | splash10-0a4i-3900000000-9f49843e6a51d164a115 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzylamine 40V, Negative-QTOF | splash10-004i-9100000000-bc7bd1bfabbb6f8aff5b | 2015-05-27 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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General References | - Iffiu-Soltesz' Z, Prevot D, Gres S, Bour S, Szoko E, Knauf C, Burcelin R, Fernandez-Quintela A, Lomba A, Milagro FI, Carpene C: Influence of acute and chronic administration of benzylamine on glucose tolerance in diabetic and obese mice fed on very high-fat diet. J Physiol Biochem. 2007 Dec;63(4):305-15. [PubMed:18457006 ]
- Ramirez F, Shiuan D, Tu SI, Marecek JF: Differential effects on energy transduction processes by fluorescamine derivatives in rat liver mitochondria. Biochemistry. 1980 Apr 29;19(9):1928-33. [PubMed:6445750 ]
- Nussbaumer P, Dorfstatter G, Grassberger MA, Leitner I, Meingassner JG, Thirring K, Stutz A: Synthesis and structure-activity relationships of phenyl-substituted benzylamine antimycotics: a novel benzylbenzylamine antifungal agent for systemic treatment. J Med Chem. 1993 Jul 23;36(15):2115-20. [PubMed:8340915 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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