Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:41:17 UTC |
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Update Date | 2022-03-07 02:53:54 UTC |
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HMDB ID | HMDB0033913 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cassiaside |
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Description | Cassiaside belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Cassiaside has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make cassiaside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cassiaside. |
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Structure | CC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3 |
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Synonyms | Value | Source |
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Cassiaside a | HMDB |
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Chemical Formula | C20H20O9 |
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Average Molecular Weight | 404.3674 |
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Monoisotopic Molecular Weight | 404.110732238 |
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IUPAC Name | 5-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-benzo[g]chromen-4-one |
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Traditional Name | 5-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzo[g]chromen-4-one |
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CAS Registry Number | 123914-49-8 |
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SMILES | CC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O |
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InChI Identifier | InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3 |
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InChI Key | SBVZTBIAKFTNIJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranone glycosides |
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Alternative Parents | |
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Substituents | - Naphthopyranone glycoside
- Phenolic glycoside
- Hexose monosaccharide
- Chromone
- Glycosyl compound
- 1-naphthol
- O-glycosyl compound
- Benzopyran
- Naphthalene
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Monosaccharide
- Benzenoid
- Pyran
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Oxacycle
- Acetal
- Polyol
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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 | |
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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 | 256 - 257 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 892.8 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Cassiaside,1TMS,isomer #1 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C=C2O1 | 3787.4 | Semi standard non polar | 33892256 | Cassiaside,1TMS,isomer #2 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C=C2O1 | 3741.3 | Semi standard non polar | 33892256 | Cassiaside,1TMS,isomer #3 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O1 | 3737.4 | Semi standard non polar | 33892256 | Cassiaside,1TMS,isomer #4 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3755.6 | Semi standard non polar | 33892256 | Cassiaside,1TMS,isomer #5 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C=C2O1 | 3840.3 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #1 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C=C2O1 | 3677.5 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #10 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3658.8 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #2 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C=C2O1 | 3647.6 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #3 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O1 | 3636.2 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #4 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3654.1 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #5 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C=C2O1 | 3674.3 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #6 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O1 | 3617.5 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #7 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3623.6 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #8 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O1 | 3668.9 | Semi standard non polar | 33892256 | Cassiaside,2TMS,isomer #9 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3639.0 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #1 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C=C2O1 | 3565.8 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #10 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3561.5 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #2 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O1 | 3580.7 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #3 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3565.4 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #4 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O1 | 3571.6 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #5 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3603.6 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #6 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3580.2 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #7 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O1 | 3563.9 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #8 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3566.2 | Semi standard non polar | 33892256 | Cassiaside,3TMS,isomer #9 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3579.6 | Semi standard non polar | 33892256 | Cassiaside,4TMS,isomer #1 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O1 | 3546.3 | Semi standard non polar | 33892256 | Cassiaside,4TMS,isomer #2 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3577.4 | Semi standard non polar | 33892256 | Cassiaside,4TMS,isomer #3 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3545.9 | Semi standard non polar | 33892256 | Cassiaside,4TMS,isomer #4 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3589.3 | Semi standard non polar | 33892256 | Cassiaside,4TMS,isomer #5 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3535.7 | Semi standard non polar | 33892256 | Cassiaside,5TMS,isomer #1 | CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O1 | 3571.6 | Semi standard non polar | 33892256 | Cassiaside,1TBDMS,isomer #1 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C=C2O1 | 4016.4 | Semi standard non polar | 33892256 | Cassiaside,1TBDMS,isomer #2 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C=C2O1 | 4018.7 | Semi standard non polar | 33892256 | Cassiaside,1TBDMS,isomer #3 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O1 | 4020.5 | Semi standard non polar | 33892256 | Cassiaside,1TBDMS,isomer #4 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4025.6 | Semi standard non polar | 33892256 | Cassiaside,1TBDMS,isomer #5 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C=C2O1 | 4046.1 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #1 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C=C2O1 | 4159.7 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #10 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4183.1 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #2 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C=C2O1 | 4128.3 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #3 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O1 | 4149.1 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #4 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4132.1 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #5 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C=C2O1 | 4198.1 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #6 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O1 | 4132.7 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #7 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4136.5 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #8 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O1 | 4195.0 | Semi standard non polar | 33892256 | Cassiaside,2TBDMS,isomer #9 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4153.5 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #1 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C=C2O1 | 4300.7 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #10 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4338.2 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #2 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O1 | 4327.1 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #3 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4290.9 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #4 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O1 | 4303.5 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #5 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4288.8 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #6 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4304.0 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #7 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O1 | 4330.2 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #8 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4331.8 | Semi standard non polar | 33892256 | Cassiaside,3TBDMS,isomer #9 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4307.8 | Semi standard non polar | 33892256 | Cassiaside,4TBDMS,isomer #1 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O1 | 4459.6 | Semi standard non polar | 33892256 | Cassiaside,4TBDMS,isomer #2 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4490.8 | Semi standard non polar | 33892256 | Cassiaside,4TBDMS,isomer #3 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4442.9 | Semi standard non polar | 33892256 | Cassiaside,4TBDMS,isomer #4 | CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4462.5 | Semi standard non polar | 33892256 | Cassiaside,4TBDMS,isomer #5 | CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O1 | 4451.1 | Semi standard non 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 - Cassiaside GC-MS (Non-derivatized) - 70eV, Positive | splash10-059i-9227000000-f3b8ce8fd49bb13c967f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cassiaside GC-MS (4 TMS) - 70eV, Positive | splash10-004i-1143019000-1cfe8019a862b4abdf62 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cassiaside GC-MS (TBDMS_3_10) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cassiaside GC-MS (TBDMS_4_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cassiaside GC-MS (TBDMS_4_5) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cassiaside GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cassiaside GC-MS ("Cassiaside,3TBDMS,#10" 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 - Cassiaside 10V, Positive-QTOF | splash10-052f-0194400000-df822ab1900ed00f973e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 20V, Positive-QTOF | splash10-0006-0090000000-375696ffa74d0d63beff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 40V, Positive-QTOF | splash10-004l-2290000000-abfb8b57e4925754296a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 10V, Negative-QTOF | splash10-0udl-1173900000-47884d36318ec5baec7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 20V, Negative-QTOF | splash10-0006-1191000000-f29cc9c7ec8af29a9d9a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 40V, Negative-QTOF | splash10-052f-4590000000-cf9523f4f241820e424c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 10V, Positive-QTOF | splash10-0006-0090000000-85ed7e68e0839986e2a7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 20V, Positive-QTOF | splash10-0006-0090000000-5966a0b5a15db6dde563 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 40V, Positive-QTOF | splash10-0006-4190000000-1c909bbeba2297bdf022 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 10V, Negative-QTOF | splash10-0f6x-0090400000-e9c85a5e9f29eaf22baa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 20V, Negative-QTOF | splash10-0006-1091000000-9c82fcb930b619553ea7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cassiaside 40V, Negative-QTOF | splash10-0006-6190000000-f210c6fd7f5ee52b6493 | 2021-09-22 | Wishart Lab | View Spectrum |
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