| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine GC-MS ("(5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | 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 - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine 10V, Positive-QTOF | Not Available | 2021-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine 20V, Positive-QTOF | Not Available | 2021-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine 40V, Positive-QTOF | Not Available | 2021-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine 10V, Positive-QTOF | splash10-001i-0000090000-7d00b0eb57784c37b720 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine 20V, Positive-QTOF | splash10-0019-9000050000-5964da0f4e0c514cb3ab | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoylcarnitine 40V, Positive-QTOF | splash10-000i-9000000000-e9262cbaff8cb4ad0ba6 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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General References | - Blazenovic I, Kind T, Sa MR, Ji J, Vaniya A, Wancewicz B, Roberts BS, Torbasinovic H, Lee T, Mehta SS, Showalter MR, Song H, Kwok J, Jahn D, Kim J, Fiehn O: Structure Annotation of All Mass Spectra in Untargeted Metabolomics. Anal Chem. 2019 Feb 5;91(3):2155-2162. doi: 10.1021/acs.analchem.8b04698. Epub 2019 Jan 16. [PubMed:30608141 ]
- FRITZ IB: Action of carnitine on long chain fatty acid oxidation by liver. Am J Physiol. 1959 Aug;197:297-304. doi: 10.1152/ajplegacy.1959.197.2.297. [PubMed:13825279 ]
- Duranti G, Boenzi S, Rizzo C, Rava L, Di Ciommo V, Carrozzo R, Meschini MC, Johnson DW, Dionisi-Vici C: Urine acylcarnitine analysis by ESI-MS/MS: a new tool for the diagnosis of peroxisomal biogenesis disorders. Clin Chim Acta. 2008 Dec;398(1-2):86-9. doi: 10.1016/j.cca.2008.08.018. Epub 2008 Aug 28. [PubMed:18793625 ]
- Yu D, Zhou L, Xuan Q, Wang L, Zhao X, Lu X, Xu G: Strategy for Comprehensive Identification of Acylcarnitines Based on Liquid Chromatography-High-Resolution Mass Spectrometry. Anal Chem. 2018 May 1;90(9):5712-5718. doi: 10.1021/acs.analchem.7b05471. Epub 2018 Apr 20. [PubMed:29651844 ]
- Yan X, Markey SP, Marupaka R, Dong Q, Cooper BT, Mirokhin YA, Wallace WE, Stein SE: Mass Spectral Library of Acylcarnitines Derived from Human Urine. Anal Chem. 2020 May 5;92(9):6521-6528. doi: 10.1021/acs.analchem.0c00129. Epub 2020 Apr 23. [PubMed:32271007 ]
- Zuniga A, Li L: Ultra-high performance liquid chromatography tandem mass spectrometry for comprehensive analysis of urinary acylcarnitines. Anal Chim Acta. 2011 Mar 9;689(1):77-84. doi: 10.1016/j.aca.2011.01.018. Epub 2011 Jan 18. [PubMed:21338760 ]
- Dambrova M, Makrecka-Kuka M, Kuka J, Vilskersts R, Nordberg D, Attwood MM, Smesny S, Sen ZD, Guo AC, Oler E, Tian S, Zheng J, Wishart DS, Liepinsh E, Schioth HB: Acylcarnitines: Nomenclature, Biomarkers, Therapeutic Potential, Drug Targets, and Clinical Trials. Pharmacol Rev. 2022 Jul;74(3):506-551. doi: 10.1124/pharmrev.121.000408. [PubMed:35710135 ]
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