Urine derived Mass2Motifs

Description: Mass2Motifs annotated from positive ionisation mode mass spectra generated from extracts of urine samples.

Metadata:

      Analysis_MassSpectrometer: Orbitrap
      Collision_Energy: HCD
      Other_Information: Urine related Mass2Motifs also including a number of xenobiotic related Mass2Motifs including antihypertensive drugs
      Sample_Type: human urine extracts
      Scientific_Name:
      Taxon_ID:
      Analysis_IonizationSource: electospray ionization
      Analysis_ChromatographyAndPhase: normal phase (HILIC)
      Massive_ID: MSV000083538, MSV000081118
      Paper_URL: http://pubs.acs.org/doi/abs/10.1021/acs.analchem.7b01391
      Analysis_Polarity: positive ionisation mode
Motif Annotation
urine_mass2motif_78.m2m Betaine related Resolver: mzspec:MOTIFDB:motif:150868
urine_mass2motif_175.m2m 2-Amino-2-norbornanecarboxylic acid related?? includes but not restricted to ramipril Resolver: mzspec:MOTIFDB:motif:150869
urine_mass2motif_288.m2m Alkylamine related Mass2Motif (C4H10N and C4H7 fragments) Resolver: mzspec:MOTIFDB:motif:150870
urine_mass2motif_202.m2m Acylcarnitine subset of C10 and longer acyl conjugates related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150871
urine_mass2motif_115.m2m CHOOH loss - indicative for free carboxylic acid group Resolver: mzspec:MOTIFDB:motif:150872
urine_mass2motif_64.m2m C6H9NO3 substructure - possibly (2-Oxo-1-pyrrolidinyl)acetic acid - related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150873
urine_mass2motif_27.m2m C5H10NO and C3H6N fragments - most likely N-methyl-morpholine substructure Resolver: mzspec:MOTIFDB:motif:150874
urine_mass2motif_80.m2m Methoxyparacetamol related Resolver: mzspec:MOTIFDB:motif:150875
urine_mass2motif_233.m2m Loss of 60.0248 - unclear what it points to Resolver: mzspec:MOTIFDB:motif: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:motif:150877
urine_mass2motif_220.m2m C2H5NO loss - possibly acetamide (N-acetyl group) - related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150878
urine_mass2motif_163.m2m Benzoyl substructure (likely from N-benzoyl) related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150879
urine_mass2motif_22.m2m Mixed motif of Quinidine (urine 97) and different cores in other urines Resolver: mzspec:MOTIFDB:motif:150880
urine_mass2motif_239.m2m Paracetamol related Mass2Motif (C13 isotope features and fragments) Resolver: mzspec:MOTIFDB:motif:150881
urine_mass2motif_197.m2m methylpyridine substructure related Mass2Motif (also includes fragmented Trigonelline isotope) Resolver: mzspec:MOTIFDB:motif:150882
urine_mass2motif_291.m2m Check - nitrogen containing ring core structure - could be from alkaloid? Resolver: mzspec:MOTIFDB:motif:150883
urine_mass2motif_248.m2m Methylindole substructure related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150884
urine_mass2motif_18.m2m C2H3N loss - could be specific for a type of ring? Resolver: mzspec:MOTIFDB:motif:150885
urine_mass2motif_147.m2m Fragment ion indicative for conjugation of a phosphate group (H4O4P) Resolver: mzspec:MOTIFDB:motif:150886
urine_mass2motif_241.m2m Loss of [hexose-H2O] – indication of hexose conjugation (for example glucose) Resolver: mzspec:MOTIFDB:motif:150887
urine_mass2motif_97.m2m Paracetamol related Resolver: mzspec:MOTIFDB:motif:150888
urine_mass2motif_211.m2m 13C isotope motif of unknown core possibly Arecaidine (chewing nut metabolite) Resolver: mzspec:MOTIFDB:motif:150889
urine_mass2motif_240.m2m (E)-N5-(1-Aminoethylidene)-L-ornithine related mass2motif Resolver: mzspec:MOTIFDB:motif:150890
urine_mass2motif_106.m2m Unsaturated di-carboxilic fatty acids related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150891
urine_mass2motif_29.m2m Major loss is related to loss of sulphate group from phenolic (aromatic) structure (SO3 loss) Resolver: mzspec:MOTIFDB:motif:150892
urine_mass2motif_34.m2m Pipecolic acid (pipecolate) related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150893
urine_mass2motif_173.m2m Cytoplex (citric acid based) plasticer related losses Resolver: mzspec:MOTIFDB:motif:150894
urine_mass2motif_246.m2m Theophylline related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150895
urine_mass2motif_117.m2m Loss based Mass2Motif - different losses combined including 133 - C6H15NO2 e.g. from propylcarnitine Resolver: mzspec:MOTIFDB:motif:150896
urine_mass2motif_242.m2m Trigonelline related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150897
urine_mass2motif_128.m2m Mostly proline betaine C13 isotope related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150898
urine_mass2motif_31.m2m Loss based Mass2Motif - different losses combined in 105 and 59 losses i.e. CH5N3 included Resolver: mzspec:MOTIFDB:motif: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:motif: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:motif:150901
urine_mass2motif_203.m2m Acylcarnitine related Mass2Motif (mostly) [smaller in degree] Resolver: mzspec:MOTIFDB:motif:150902
urine_mass2motif_66.m2m CO2 loss - from any specific structure?! Resolver: mzspec:MOTIFDB:motif:150903
urine_mass2motif_286.m2m C4H8N based Mass2Motif - indicative for proline arginine ornitine citrulline and N-containing ring structures Resolver: mzspec:MOTIFDB:motif:150904
urine_mass2motif_207.m2m Glutamine related Mass2Motif (smaller degrees very similar fragments to M2M 133) Resolver: mzspec:MOTIFDB:motif: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:motif:150906
urine_mass2motif_38.m2m methylethylimidazole substructure (i.e. from 3-methylhistamine) Resolver: mzspec:MOTIFDB:motif:150907
urine_mass2motif_138.m2m ethanolimidazole substructure related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150908
urine_mass2motif_259.m2m Proline (and arginine) related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150909
urine_mass2motif_224.m2m Amlodipine related (antihypertensive) Resolver: mzspec:MOTIFDB:motif:150910
urine_mass2motif_56.m2m Methylcytosine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150911
urine_mass2motif_133.m2m Glutamine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150912
urine_mass2motif_230.m2m Water loss - indicative of a free hydroxyl group Resolver: mzspec:MOTIFDB:motif:150913
urine_mass2motif_72.m2m Pentose loss Resolver: mzspec:MOTIFDB:motif:150914
urine_mass2motif_152.m2m Background related Mass2Motif - 147 fragmented across RT window for all urines Resolver: mzspec:MOTIFDB:motif:150915
urine_mass2motif_104.m2m 5 6-dihydroxyindole related (fragments would fit substructure - indole related) Resolver: mzspec:MOTIFDB:motif:150916
urine_mass2motif_111.m2m Includes but not restricted to cotinine Resolver: mzspec:MOTIFDB:motif: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:motif:150918
urine_mass2motif_208.m2m Unclear what it can be - loss related to features containing 80.9479 fragment Resolver: mzspec:MOTIFDB:motif: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:motif:150920
urine_mass2motif_210.m2m Sartan related (includes antihypertensives such as losartan) Resolver: mzspec:MOTIFDB:motif:150921
urine_mass2motif_266.m2m Background related Mass2Motif - 62.92 fragmented across RT window for all urines Resolver: mzspec:MOTIFDB:motif:150922
urine_mass2motif_260.m2m Diethyl phtalate related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150923
urine_mass2motif_177.m2m Drug or xenobiotic - present in three urines and both sulphation and glucuronidation of core structure Resolver: mzspec:MOTIFDB:motif:150924
urine_mass2motif_293.m2m Carnitine related Mass2Motif – acylcarnitines are prevalent Resolver: mzspec:MOTIFDB:motif:150925
urine_mass2motif_186.m2m Mixed motif of Cyclobenzaprine related metabolites (urine 02) and unclear cores (other urines) Resolver: mzspec:MOTIFDB:motif:150926
urine_mass2motif_176.m2m Cytosine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150927
urine_mass2motif_268.m2m Glutamine related Mass2Motif (C13 isotopes) Resolver: mzspec:MOTIFDB:motif:150928
urine_mass2motif_261.m2m Dechloronated substructure of Chlorphenamine related Resolver: mzspec:MOTIFDB:motif:150929
urine_mass2motif_151.m2m Dimethylated pyrogallol substructure related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150930
urine_mass2motif_229.m2m Trimethylamine related Resolver: mzspec:MOTIFDB:motif:150931
urine_mass2motif_30.m2m Unknown core - possibly Arecaidine(?! - or isomer....[a nut alkaloid]) substructure related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150932
urine_mass2motif_134.m2m methylaminobenzene substructure related Mass2Motif (i.e. from dimethylaniline) Resolver: mzspec:MOTIFDB:motif:150933
urine_mass2motif_212.m2m Multiple cores - CH4SO loss among others Resolver: mzspec:MOTIFDB:motif:150934
urine_mass2motif_100.m2m C5H6NO and C4H6N fragments - most likely hydroxypyridine Resolver: mzspec:MOTIFDB:motif:150935
urine_mass2motif_149.m2m Chlorphenamine related (230.07 fragment) + another drug? (135.05 fragment) Resolver: mzspec:MOTIFDB:motif:150936
urine_mass2motif_169.m2m Includes but not restricted to citalopram [fluor] related fragments (i.e. 109.0470) Resolver: mzspec:MOTIFDB:motif:150937
urine_mass2motif_43.m2m CHOOH loss - indicative for free carboxylic acid group [grouped with other 46 losses - fewer in degrees] Resolver: mzspec:MOTIFDB:motif:150938
urine_mass2motif_65.m2m Background related Mass2Motif - 202 fragmented across RT window Resolver: mzspec:MOTIFDB:motif:150939
urine_mass2motif_221.m2m Unclear what it can be - 105.9654 fragment Resolver: mzspec:MOTIFDB:motif:150940
urine_mass2motif_141.m2m Amine loss - Indicative for free NH2 group in fragmented molecule Resolver: mzspec:MOTIFDB:motif:150941
urine_mass2motif_273.m2m Fragments (C4H8NO ring fragment - and C4H7O2 and C4H5O fragments) indicative for C4H10NO2 amino acid substructure Resolver: mzspec:MOTIFDB:motif:150942
urine_mass2motif_88.m2m Alkylamine related Mass2Motif (C4H10N and C3H8N fragments) Resolver: mzspec:MOTIFDB:motif:150943
urine_mass2motif_279.m2m Codeine related Resolver: mzspec:MOTIFDB:motif:150944
urine_mass2motif_159.m2m C6H10O3 metabolite with C3H7O fragment - check - interesting! Resolver: mzspec:MOTIFDB:motif:150945
urine_mass2motif_256.m2m 2-amino-hexanoic acid substructure Resolver: mzspec:MOTIFDB:motif:150946
urine_mass2motif_167.m2m hydroxylated amine-steroid core? Resolver: mzspec:MOTIFDB:motif:150947
urine_mass2motif_130.m2m Polyethylene glycol related Mass2Motif – C6H13O3 fragment and smaller fragments present in PEG related compounds Resolver: mzspec:MOTIFDB:motif:150948
urine_mass2motif_247.m2m Isotopes of Acylcarnitines related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150949
urine_mass2motif_237.m2m Proline betaine related Resolver: mzspec:MOTIFDB:motif:150950
urine_mass2motif_137.m2m Steroid core related (including C8H11O C7H9 and C6H9 fragments) Resolver: mzspec:MOTIFDB:motif:150951
urine_mass2motif_59.m2m Verapamil related (anithypertensive) Resolver: mzspec:MOTIFDB:motif:150952
urine_mass2motif_32.m2m CH3ON loss - [loss ppm out of normal range - feature selection issue?] Resolver: mzspec:MOTIFDB:motif:150953
urine_mass2motif_228.m2m Lysine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150954
urine_mass2motif_122.m2m Paracetamol mercapturate related (i.e. metabolites containing N-acetylcysteine adduct with paracetamol) Resolver: mzspec:MOTIFDB:motif:150955
urine_mass2motif_194.m2m Creatinine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150956
urine_mass2motif_93.m2m Mass2Motif related to [glucoronate-H2O] indicative for glucuronidation Resolver: mzspec:MOTIFDB:motif:150957
urine_mass2motif_94.m2m Mixed motif of drug (urine 49) and other cores in other urines Resolver: mzspec:MOTIFDB:motif:150958
urine_mass2motif_213.m2m C4H7O3 fragment with CO2 loss - likely indicative of fatty acid substructure (1/2-OH-propionic acid?) Resolver: mzspec:MOTIFDB:motif:150959
urine_mass2motif_192.m2m Creatine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150960
urine_mass2motif_283.m2m CO loss - indicative for presence of ketone/aldehyde/lactone group (C=O) Resolver: mzspec:MOTIFDB:motif:150961
urine_mass2motif_1.m2m 62.98196 fragment - unsure what it represents but present across several fragm spectra Resolver: mzspec:MOTIFDB:motif:150962
urine_mass2motif_126.m2m C7H7 and C5H5 fragments - indicative of methylbenzene substructure (aromatic) Resolver: mzspec:MOTIFDB:motif: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:motif:150964
urine_mass2motif_41.m2m Multiple losses Resolver: mzspec:MOTIFDB:motif:150965
urine_mass2motif_39.m2m Pyridoxal related substructure (one fragment is different) related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150966
urine_mass2motif_4.m2m 4 6-Dimethyl-2-pyrimidinamine related?! Mass2Motif - check further.... Resolver: mzspec:MOTIFDB:motif: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:motif:150968
urine_mass2motif_7.m2m Adenine related Resolver: mzspec:MOTIFDB:motif:150969
urine_mass2motif_95.m2m Methylimidazole related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150970
urine_mass2motif_120.m2m Guanidinosuccinic acid related Mass2Motif (fragments relate to guanidino and coupled CH2-COOH group) Resolver: mzspec:MOTIFDB:motif: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:motif:150972
urine_mass2motif_181.m2m Methyladenine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150973
urine_mass2motif_153.m2m Histidine related Resolver: mzspec:MOTIFDB:motif:150974
urine_mass2motif_249.m2m Methylcytosine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150975
urine_mass2motif_164.m2m [Phenylalanine-CHOOH] related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150976
urine_mass2motif_148.m2m Unclear Mass2Motif Resolver: mzspec:MOTIFDB:motif:150977
urine_mass2motif_238.m2m Pyroglutamate (pyroglutamic acid) or glutamine related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150978
urine_mass2motif_269.m2m Mixed motif with serotonin-based drug Motif (urine 49) and random other cores (other urines) Resolver: mzspec:MOTIFDB:motif:150979
urine_mass2motif_23.m2m Glycine and glycine-C=O related [loss based] Mass2Motif - could contain 'acylglycines' Resolver: mzspec:MOTIFDB:motif:150980
urine_mass2motif_165.m2m C9H12N and C12H19N2O3 based substructure related Mass2Motif - interesting - shows differential patterns Resolver: mzspec:MOTIFDB:motif:150981
urine_mass2motif_183.m2m guanidino group related Mass2Motif (CH6N3 fragment) Resolver: mzspec:MOTIFDB:motif:150982
urine_mass2motif_37.m2m C5H7NO3 loss (likely Pyroglutamic acid) Resolver: mzspec:MOTIFDB:motif:150983
urine_mass2motif_282.m2m Quinidine related substructure? Resolver: mzspec:MOTIFDB:motif: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:motif:150985
urine_mass2motif_67.m2m Sugar related (small) fragments Resolver: mzspec:MOTIFDB:motif:150986
urine_mass2motif_271.m2m Fragments indicative for presence of steroid backbone Resolver: mzspec:MOTIFDB:motif:150987
urine_mass2motif_245.m2m Unclear Mass2Motif Resolver: mzspec:MOTIFDB:motif:150988
urine_mass2motif_90.m2m N-acetylneuramic acid and hydroxybenzoyl related Resolver: mzspec:MOTIFDB:motif:150989
urine_mass2motif_191.m2m Acylcarnitine related Mass2Motif - subset showing strong C3H9N loss Resolver: mzspec:MOTIFDB:motif:150990
urine_mass2motif_232.m2m Mixed motif including Carvedilol (urine 105) - and unclear other cores in other urines Resolver: mzspec:MOTIFDB:motif:150991
urine_mass2motif_102.m2m Unclear what it can be - 128.9533 fragment Resolver: mzspec:MOTIFDB:motif:150992
urine_mass2motif_180.m2m Mixed motif - several cores - some metabolites fragmented several times (including isotopes) Resolver: mzspec:MOTIFDB:motif:150993
urine_mass2motif_262.m2m Background related Mass2Motif - 115 fragmented across RT window for all urines Resolver: mzspec:MOTIFDB:motif:150994
urine_mass2motif_50.m2m Unclear what it can be - 80.9479 fragment of at least three related (co-eluting) masses Resolver: mzspec:MOTIFDB:motif:150995
urine_mass2motif_284.m2m Hypoxanthine related Resolver: mzspec:MOTIFDB:motif:150996
urine_mass2motif_105.m2m Unclear what it can be - 164.9304 fragment and more related fragments and losses Resolver: mzspec:MOTIFDB:motif:150997
urine_mass2motif_272.m2m Taurine related (+ 143.1177 fragment?) Resolver: mzspec:MOTIFDB:motif:150998
urine_mass2motif_83.m2m 4-Methoxy-1H-benzimidazole substructure (of Esomeprazole) related Mass2Motif Resolver: mzspec:MOTIFDB:motif:150999
urine_mass2motif_200.m2m Acetyl loss Resolver: mzspec:MOTIFDB:motif:151000
urine_mass2motif_278.m2m Dimethylated guanidino group related Resolver: mzspec:MOTIFDB:motif:151001