Description: Mass2Motifs annotated from positive ionisation mode mass spectra generated from extracts of urine samples.
Metadata:
| Motif | Annotation | |
|---|---|---|
| urine_mass2motif_78.m2m | Betaine related | Resolver: mzspec:MOTIFDB::accession:150868 |
| urine_mass2motif_175.m2m | 2-Amino-2-norbornanecarboxylic acid related?? includes but not restricted to ramipril | Resolver: mzspec:MOTIFDB::accession:150869 |
| urine_mass2motif_288.m2m | Alkylamine related Mass2Motif (C4H10N and C4H7 fragments) | Resolver: mzspec:MOTIFDB::accession:150870 |
| urine_mass2motif_202.m2m | Acylcarnitine subset of C10 and longer acyl conjugates related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150871 |
| urine_mass2motif_115.m2m | CHOOH loss - indicative for free carboxylic acid group | Resolver: mzspec:MOTIFDB::accession:150872 |
| urine_mass2motif_64.m2m | C6H9NO3 substructure - possibly (2-Oxo-1-pyrrolidinyl)acetic acid - related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150873 |
| urine_mass2motif_27.m2m | C5H10NO and C3H6N fragments - most likely N-methyl-morpholine substructure | Resolver: mzspec:MOTIFDB::accession:150874 |
| urine_mass2motif_80.m2m | Methoxyparacetamol related | Resolver: mzspec:MOTIFDB::accession:150875 |
| urine_mass2motif_233.m2m | Loss of 60.0248 - unclear what it points to | Resolver: mzspec:MOTIFDB::accession:150876 |
| urine_mass2motif_57.m2m | Double water loss i.e. 2*H20 – Generic feature for metabolites containing several free OH groups attached to a aliphatic chain like sugars. | Resolver: mzspec:MOTIFDB::accession:150877 |
| urine_mass2motif_220.m2m | C2H5NO loss - possibly acetamide (N-acetyl group) - related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150878 |
| urine_mass2motif_163.m2m | Benzoyl substructure (likely from N-benzoyl) related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150879 |
| urine_mass2motif_22.m2m | Mixed motif of Quinidine (urine 97) and different cores in other urines | Resolver: mzspec:MOTIFDB::accession:150880 |
| urine_mass2motif_239.m2m | Paracetamol related Mass2Motif (C13 isotope features and fragments) | Resolver: mzspec:MOTIFDB::accession:150881 |
| urine_mass2motif_197.m2m | methylpyridine substructure related Mass2Motif (also includes fragmented Trigonelline isotope) | Resolver: mzspec:MOTIFDB::accession:150882 |
| urine_mass2motif_291.m2m | Check - nitrogen containing ring core structure - could be from alkaloid? | Resolver: mzspec:MOTIFDB::accession:150883 |
| urine_mass2motif_248.m2m | Methylindole substructure related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150884 |
| urine_mass2motif_18.m2m | C2H3N loss - could be specific for a type of ring? | Resolver: mzspec:MOTIFDB::accession:150885 |
| urine_mass2motif_147.m2m | Fragment ion indicative for conjugation of a phosphate group (H4O4P) | Resolver: mzspec:MOTIFDB::accession:150886 |
| urine_mass2motif_241.m2m | Loss of [hexose-H2O] – indication of hexose conjugation (for example glucose) | Resolver: mzspec:MOTIFDB::accession:150887 |
| urine_mass2motif_97.m2m | Paracetamol related | Resolver: mzspec:MOTIFDB::accession:150888 |
| urine_mass2motif_211.m2m | 13C isotope motif of unknown core possibly Arecaidine (chewing nut metabolite) | Resolver: mzspec:MOTIFDB::accession:150889 |
| urine_mass2motif_240.m2m | (E)-N5-(1-Aminoethylidene)-L-ornithine related mass2motif | Resolver: mzspec:MOTIFDB::accession:150890 |
| urine_mass2motif_106.m2m | Unsaturated di-carboxilic fatty acids related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150891 |
| urine_mass2motif_29.m2m | Major loss is related to loss of sulphate group from phenolic (aromatic) structure (SO3 loss) | Resolver: mzspec:MOTIFDB::accession:150892 |
| urine_mass2motif_34.m2m | Pipecolic acid (pipecolate) related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150893 |
| urine_mass2motif_173.m2m | Cytoplex (citric acid based) plasticer related losses | Resolver: mzspec:MOTIFDB::accession:150894 |
| urine_mass2motif_246.m2m | Theophylline related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150895 |
| urine_mass2motif_117.m2m | Loss based Mass2Motif - different losses combined including 133 - C6H15NO2 e.g. from propylcarnitine | Resolver: mzspec:MOTIFDB::accession:150896 |
| urine_mass2motif_242.m2m | Trigonelline related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150897 |
| urine_mass2motif_128.m2m | Mostly proline betaine C13 isotope related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150898 |
| urine_mass2motif_31.m2m | Loss based Mass2Motif - different losses combined in 105 and 59 losses i.e. CH5N3 included | Resolver: mzspec:MOTIFDB::accession:150899 |
| urine_mass2motif_190.m2m | Loss based Mass2Motif - different losses combined in 147 and 105 losses - including glutamic acid (glutamate) related loss | Resolver: mzspec:MOTIFDB::accession:150900 |
| urine_mass2motif_281.m2m | Mixed motif of Clopidogrel (urine 93) and a mix of other cores (no well defined ones in several mtbs) | Resolver: mzspec:MOTIFDB::accession:150901 |
| urine_mass2motif_203.m2m | Acylcarnitine related Mass2Motif (mostly) [smaller in degree] | Resolver: mzspec:MOTIFDB::accession:150902 |
| urine_mass2motif_66.m2m | CO2 loss - from any specific structure?! | Resolver: mzspec:MOTIFDB::accession:150903 |
| urine_mass2motif_286.m2m | C4H8N based Mass2Motif - indicative for proline arginine ornitine citrulline and N-containing ring structures | Resolver: mzspec:MOTIFDB::accession:150904 |
| urine_mass2motif_207.m2m | Glutamine related Mass2Motif (smaller degrees very similar fragments to M2M 133) | Resolver: mzspec:MOTIFDB::accession:150905 |
| urine_mass2motif_52.m2m | Clear distinct pattern - Mass2Motif possibly related to 3-(3-methyl-5-oxo-1 4-dihydropyrazol-4-yl)propanoic acid | Resolver: mzspec:MOTIFDB::accession:150906 |
| urine_mass2motif_38.m2m | methylethylimidazole substructure (i.e. from 3-methylhistamine) | Resolver: mzspec:MOTIFDB::accession:150907 |
| urine_mass2motif_138.m2m | ethanolimidazole substructure related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150908 |
| urine_mass2motif_259.m2m | Proline (and arginine) related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150909 |
| urine_mass2motif_224.m2m | Amlodipine related (antihypertensive) | Resolver: mzspec:MOTIFDB::accession:150910 |
| urine_mass2motif_56.m2m | Methylcytosine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150911 |
| urine_mass2motif_133.m2m | Glutamine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150912 |
| urine_mass2motif_230.m2m | Water loss - indicative of a free hydroxyl group | Resolver: mzspec:MOTIFDB::accession:150913 |
| urine_mass2motif_72.m2m | Pentose loss | Resolver: mzspec:MOTIFDB::accession:150914 |
| urine_mass2motif_152.m2m | Background related Mass2Motif - 147 fragmented across RT window for all urines | Resolver: mzspec:MOTIFDB::accession:150915 |
| urine_mass2motif_104.m2m | 5 6-dihydroxyindole related (fragments would fit substructure - indole related) | Resolver: mzspec:MOTIFDB::accession:150916 |
| urine_mass2motif_111.m2m | Includes but not restricted to cotinine | Resolver: mzspec:MOTIFDB::accession:150917 |
| urine_mass2motif_47.m2m | Mixed motif of drug possibly methoxamine related in urine 51 and other cores spread over the other urines | Resolver: mzspec:MOTIFDB::accession:150918 |
| urine_mass2motif_208.m2m | Unclear what it can be - loss related to features containing 80.9479 fragment | Resolver: mzspec:MOTIFDB::accession:150919 |
| urine_mass2motif_292.m2m | Mixed motif of Diltiazem (urine 51) and citric acid (from citroplex plasticizer) related Mass2Motif (co-fragmentation in urine 51) | Resolver: mzspec:MOTIFDB::accession:150920 |
| urine_mass2motif_210.m2m | Sartan related (includes antihypertensives such as losartan) | Resolver: mzspec:MOTIFDB::accession:150921 |
| urine_mass2motif_266.m2m | Background related Mass2Motif - 62.92 fragmented across RT window for all urines | Resolver: mzspec:MOTIFDB::accession:150922 |
| urine_mass2motif_260.m2m | Diethyl phtalate related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150923 |
| urine_mass2motif_177.m2m | Drug or xenobiotic - present in three urines and both sulphation and glucuronidation of core structure | Resolver: mzspec:MOTIFDB::accession:150924 |
| urine_mass2motif_293.m2m | Carnitine related Mass2Motif – acylcarnitines are prevalent | Resolver: mzspec:MOTIFDB::accession:150925 |
| urine_mass2motif_186.m2m | Mixed motif of Cyclobenzaprine related metabolites (urine 02) and unclear cores (other urines) | Resolver: mzspec:MOTIFDB::accession:150926 |
| urine_mass2motif_176.m2m | Cytosine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150927 |
| urine_mass2motif_268.m2m | Glutamine related Mass2Motif (C13 isotopes) | Resolver: mzspec:MOTIFDB::accession:150928 |
| urine_mass2motif_261.m2m | Dechloronated substructure of Chlorphenamine related | Resolver: mzspec:MOTIFDB::accession:150929 |
| urine_mass2motif_151.m2m | Dimethylated pyrogallol substructure related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150930 |
| urine_mass2motif_229.m2m | Trimethylamine related | Resolver: mzspec:MOTIFDB::accession:150931 |
| urine_mass2motif_30.m2m | Unknown core - possibly Arecaidine(?! - or isomer....[a nut alkaloid]) substructure related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150932 |
| urine_mass2motif_134.m2m | methylaminobenzene substructure related Mass2Motif (i.e. from dimethylaniline) | Resolver: mzspec:MOTIFDB::accession:150933 |
| urine_mass2motif_212.m2m | Multiple cores - CH4SO loss among others | Resolver: mzspec:MOTIFDB::accession:150934 |
| urine_mass2motif_100.m2m | C5H6NO and C4H6N fragments - most likely hydroxypyridine | Resolver: mzspec:MOTIFDB::accession:150935 |
| urine_mass2motif_149.m2m | Chlorphenamine related (230.07 fragment) + another drug? (135.05 fragment) | Resolver: mzspec:MOTIFDB::accession:150936 |
| urine_mass2motif_169.m2m | Includes but not restricted to citalopram [fluor] related fragments (i.e. 109.0470) | Resolver: mzspec:MOTIFDB::accession:150937 |
| urine_mass2motif_43.m2m | CHOOH loss - indicative for free carboxylic acid group [grouped with other 46 losses - fewer in degrees] | Resolver: mzspec:MOTIFDB::accession:150938 |
| urine_mass2motif_65.m2m | Background related Mass2Motif - 202 fragmented across RT window | Resolver: mzspec:MOTIFDB::accession:150939 |
| urine_mass2motif_221.m2m | Unclear what it can be - 105.9654 fragment | Resolver: mzspec:MOTIFDB::accession:150940 |
| urine_mass2motif_141.m2m | Amine loss - Indicative for free NH2 group in fragmented molecule | Resolver: mzspec:MOTIFDB::accession:150941 |
| urine_mass2motif_273.m2m | Fragments (C4H8NO ring fragment - and C4H7O2 and C4H5O fragments) indicative for C4H10NO2 amino acid substructure | Resolver: mzspec:MOTIFDB::accession:150942 |
| urine_mass2motif_88.m2m | Alkylamine related Mass2Motif (C4H10N and C3H8N fragments) | Resolver: mzspec:MOTIFDB::accession:150943 |
| urine_mass2motif_279.m2m | Codeine related | Resolver: mzspec:MOTIFDB::accession:150944 |
| urine_mass2motif_159.m2m | C6H10O3 metabolite with C3H7O fragment - check - interesting! | Resolver: mzspec:MOTIFDB::accession:150945 |
| urine_mass2motif_256.m2m | 2-amino-hexanoic acid substructure | Resolver: mzspec:MOTIFDB::accession:150946 |
| urine_mass2motif_167.m2m | hydroxylated amine-steroid core? | Resolver: mzspec:MOTIFDB::accession:150947 |
| urine_mass2motif_130.m2m | Polyethylene glycol related Mass2Motif – C6H13O3 fragment and smaller fragments present in PEG related compounds | Resolver: mzspec:MOTIFDB::accession:150948 |
| urine_mass2motif_247.m2m | Isotopes of Acylcarnitines related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150949 |
| urine_mass2motif_237.m2m | Proline betaine related | Resolver: mzspec:MOTIFDB::accession:150950 |
| urine_mass2motif_137.m2m | Steroid core related (including C8H11O C7H9 and C6H9 fragments) | Resolver: mzspec:MOTIFDB::accession:150951 |
| urine_mass2motif_59.m2m | Verapamil related (anithypertensive) | Resolver: mzspec:MOTIFDB::accession:150952 |
| urine_mass2motif_32.m2m | CH3ON loss - [loss ppm out of normal range - feature selection issue?] | Resolver: mzspec:MOTIFDB::accession:150953 |
| urine_mass2motif_228.m2m | Lysine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150954 |
| urine_mass2motif_122.m2m | Paracetamol mercapturate related (i.e. metabolites containing N-acetylcysteine adduct with paracetamol) | Resolver: mzspec:MOTIFDB::accession:150955 |
| urine_mass2motif_194.m2m | Creatinine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150956 |
| urine_mass2motif_93.m2m | Mass2Motif related to [glucoronate-H2O] indicative for glucuronidation | Resolver: mzspec:MOTIFDB::accession:150957 |
| urine_mass2motif_94.m2m | Mixed motif of drug (urine 49) and other cores in other urines | Resolver: mzspec:MOTIFDB::accession:150958 |
| urine_mass2motif_213.m2m | C4H7O3 fragment with CO2 loss - likely indicative of fatty acid substructure (1/2-OH-propionic acid?) | Resolver: mzspec:MOTIFDB::accession:150959 |
| urine_mass2motif_192.m2m | Creatine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150960 |
| urine_mass2motif_283.m2m | CO loss - indicative for presence of ketone/aldehyde/lactone group (C=O) | Resolver: mzspec:MOTIFDB::accession:150961 |
| urine_mass2motif_1.m2m | 62.98196 fragment - unsure what it represents but present across several fragm spectra | Resolver: mzspec:MOTIFDB::accession:150962 |
| urine_mass2motif_126.m2m | C7H7 and C5H5 fragments - indicative of methylbenzene substructure (aromatic) | Resolver: mzspec:MOTIFDB::accession:150963 |
| urine_mass2motif_236.m2m | Mixed motif of modified Diltiazem related (urines 51 and 85) and smaller (methoxylated) phenolic substructure related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150964 |
| urine_mass2motif_41.m2m | Multiple losses | Resolver: mzspec:MOTIFDB::accession:150965 |
| urine_mass2motif_39.m2m | Pyridoxal related substructure (one fragment is different) related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150966 |
| urine_mass2motif_4.m2m | 4 6-Dimethyl-2-pyrimidinamine related?! Mass2Motif - check further.... | Resolver: mzspec:MOTIFDB::accession:150967 |
| urine_mass2motif_68.m2m | Alkyl aromatic substructure – indicative for aromatic ring with 2-carbon alkyl chain attached i.e. phenylethene fragment | Resolver: mzspec:MOTIFDB::accession:150968 |
| urine_mass2motif_7.m2m | Adenine related | Resolver: mzspec:MOTIFDB::accession:150969 |
| urine_mass2motif_95.m2m | Methylimidazole related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150970 |
| urine_mass2motif_120.m2m | Guanidinosuccinic acid related Mass2Motif (fragments relate to guanidino and coupled CH2-COOH group) | Resolver: mzspec:MOTIFDB::accession:150971 |
| urine_mass2motif_187.m2m | Mass2Motif related to Imidazole group linked to a carboxylgroup through one CH2 group i.e. like in imidazole acetic acid | Resolver: mzspec:MOTIFDB::accession:150972 |
| urine_mass2motif_181.m2m | Methyladenine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150973 |
| urine_mass2motif_153.m2m | Histidine related | Resolver: mzspec:MOTIFDB::accession:150974 |
| urine_mass2motif_249.m2m | Methylcytosine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150975 |
| urine_mass2motif_164.m2m | [Phenylalanine-CHOOH] related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150976 |
| urine_mass2motif_148.m2m | Unclear Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150977 |
| urine_mass2motif_238.m2m | Pyroglutamate (pyroglutamic acid) or glutamine related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150978 |
| urine_mass2motif_269.m2m | Mixed motif with serotonin-based drug Motif (urine 49) and random other cores (other urines) | Resolver: mzspec:MOTIFDB::accession:150979 |
| urine_mass2motif_23.m2m | Glycine and glycine-C=O related [loss based] Mass2Motif - could contain 'acylglycines' | Resolver: mzspec:MOTIFDB::accession:150980 |
| urine_mass2motif_165.m2m | C9H12N and C12H19N2O3 based substructure related Mass2Motif - interesting - shows differential patterns | Resolver: mzspec:MOTIFDB::accession:150981 |
| urine_mass2motif_183.m2m | guanidino group related Mass2Motif (CH6N3 fragment) | Resolver: mzspec:MOTIFDB::accession:150982 |
| urine_mass2motif_37.m2m | C5H7NO3 loss (likely Pyroglutamic acid) | Resolver: mzspec:MOTIFDB::accession:150983 |
| urine_mass2motif_282.m2m | Quinidine related substructure? | Resolver: mzspec:MOTIFDB::accession:150984 |
| urine_mass2motif_86.m2m | Combined loss of NH3 and CH2O2 - with loss of NH3 group more often present than the loss of CH2O2 (if at all present....) - any structural feature? amino acid/peptide related? | Resolver: mzspec:MOTIFDB::accession:150985 |
| urine_mass2motif_67.m2m | Sugar related (small) fragments | Resolver: mzspec:MOTIFDB::accession:150986 |
| urine_mass2motif_271.m2m | Fragments indicative for presence of steroid backbone | Resolver: mzspec:MOTIFDB::accession:150987 |
| urine_mass2motif_245.m2m | Unclear Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150988 |
| urine_mass2motif_90.m2m | N-acetylneuramic acid and hydroxybenzoyl related | Resolver: mzspec:MOTIFDB::accession:150989 |
| urine_mass2motif_191.m2m | Acylcarnitine related Mass2Motif - subset showing strong C3H9N loss | Resolver: mzspec:MOTIFDB::accession:150990 |
| urine_mass2motif_232.m2m | Mixed motif including Carvedilol (urine 105) - and unclear other cores in other urines | Resolver: mzspec:MOTIFDB::accession:150991 |
| urine_mass2motif_102.m2m | Unclear what it can be - 128.9533 fragment | Resolver: mzspec:MOTIFDB::accession:150992 |
| urine_mass2motif_180.m2m | Mixed motif - several cores - some metabolites fragmented several times (including isotopes) | Resolver: mzspec:MOTIFDB::accession:150993 |
| urine_mass2motif_262.m2m | Background related Mass2Motif - 115 fragmented across RT window for all urines | Resolver: mzspec:MOTIFDB::accession:150994 |
| urine_mass2motif_50.m2m | Unclear what it can be - 80.9479 fragment of at least three related (co-eluting) masses | Resolver: mzspec:MOTIFDB::accession:150995 |
| urine_mass2motif_284.m2m | Hypoxanthine related | Resolver: mzspec:MOTIFDB::accession:150996 |
| urine_mass2motif_105.m2m | Unclear what it can be - 164.9304 fragment and more related fragments and losses | Resolver: mzspec:MOTIFDB::accession:150997 |
| urine_mass2motif_272.m2m | Taurine related (+ 143.1177 fragment?) | Resolver: mzspec:MOTIFDB::accession:150998 |
| urine_mass2motif_83.m2m | 4-Methoxy-1H-benzimidazole substructure (of Esomeprazole) related Mass2Motif | Resolver: mzspec:MOTIFDB::accession:150999 |
| urine_mass2motif_200.m2m | Acetyl loss | Resolver: mzspec:MOTIFDB::accession:151000 |
| urine_mass2motif_278.m2m | Dimethylated guanidino group related | Resolver: mzspec:MOTIFDB::accession:151001 |