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
urine_mass2motif_175.m2m 2-Amino-2-norbornanecarboxylic acid related?? includes but not restricted to ramipril
urine_mass2motif_288.m2m Alkylamine related Mass2Motif (C4H10N and C4H7 fragments)
urine_mass2motif_202.m2m Acylcarnitine subset of C10 and longer acyl conjugates related Mass2Motif
urine_mass2motif_115.m2m CHOOH loss - indicative for free carboxylic acid group
urine_mass2motif_64.m2m C6H9NO3 substructure - possibly (2-Oxo-1-pyrrolidinyl)acetic acid - related Mass2Motif
urine_mass2motif_27.m2m C5H10NO and C3H6N fragments - most likely N-methyl-morpholine substructure
urine_mass2motif_80.m2m Methoxyparacetamol related
urine_mass2motif_233.m2m Loss of 60.0248 - unclear what it points to
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.
urine_mass2motif_220.m2m C2H5NO loss - possibly acetamide (N-acetyl group) - related Mass2Motif
urine_mass2motif_163.m2m Benzoyl substructure (likely from N-benzoyl) related Mass2Motif
urine_mass2motif_22.m2m Mixed motif of Quinidine (urine 97) and different cores in other urines
urine_mass2motif_239.m2m Paracetamol related Mass2Motif (C13 isotope features and fragments)
urine_mass2motif_197.m2m methylpyridine substructure related Mass2Motif (also includes fragmented Trigonelline isotope)
urine_mass2motif_291.m2m Check - nitrogen containing ring core structure - could be from alkaloid?
urine_mass2motif_248.m2m Methylindole substructure related Mass2Motif
urine_mass2motif_18.m2m C2H3N loss - could be specific for a type of ring?
urine_mass2motif_147.m2m Fragment ion indicative for conjugation of a phosphate group (H4O4P)
urine_mass2motif_241.m2m Loss of [hexose-H2O] – indication of hexose conjugation (for example glucose)
urine_mass2motif_97.m2m Paracetamol related
urine_mass2motif_211.m2m 13C isotope motif of unknown core possibly Arecaidine (chewing nut metabolite)
urine_mass2motif_240.m2m (E)-N5-(1-Aminoethylidene)-L-ornithine related mass2motif
urine_mass2motif_106.m2m Unsaturated di-carboxilic fatty acids related Mass2Motif
urine_mass2motif_29.m2m Major loss is related to loss of sulphate group from phenolic (aromatic) structure (SO3 loss)
urine_mass2motif_34.m2m Pipecolic acid (pipecolate) related Mass2Motif
urine_mass2motif_173.m2m Cytoplex (citric acid based) plasticer related losses
urine_mass2motif_246.m2m Theophylline related Mass2Motif
urine_mass2motif_117.m2m Loss based Mass2Motif - different losses combined including 133 - C6H15NO2 e.g. from propylcarnitine
urine_mass2motif_242.m2m Trigonelline related Mass2Motif
urine_mass2motif_128.m2m Mostly proline betaine C13 isotope related Mass2Motif
urine_mass2motif_31.m2m Loss based Mass2Motif - different losses combined in 105 and 59 losses i.e. CH5N3 included
urine_mass2motif_190.m2m Loss based Mass2Motif - different losses combined in 147 and 105 losses - including glutamic acid (glutamate) related loss
urine_mass2motif_281.m2m Mixed motif of Clopidogrel (urine 93) and a mix of other cores (no well defined ones in several mtbs)
urine_mass2motif_203.m2m Acylcarnitine related Mass2Motif (mostly) [smaller in degree]
urine_mass2motif_66.m2m CO2 loss - from any specific structure?!
urine_mass2motif_286.m2m C4H8N based Mass2Motif - indicative for proline arginine ornitine citrulline and N-containing ring structures
urine_mass2motif_207.m2m Glutamine related Mass2Motif (smaller degrees very similar fragments to M2M 133)
urine_mass2motif_52.m2m Clear distinct pattern - Mass2Motif possibly related to 3-(3-methyl-5-oxo-1 4-dihydropyrazol-4-yl)propanoic acid
urine_mass2motif_38.m2m methylethylimidazole substructure (i.e. from 3-methylhistamine)
urine_mass2motif_138.m2m ethanolimidazole substructure related Mass2Motif
urine_mass2motif_259.m2m Proline (and arginine) related Mass2Motif
urine_mass2motif_224.m2m Amlodipine related (antihypertensive)
urine_mass2motif_56.m2m Methylcytosine related Mass2Motif
urine_mass2motif_133.m2m Glutamine related Mass2Motif
urine_mass2motif_230.m2m Water loss - indicative of a free hydroxyl group
urine_mass2motif_72.m2m Pentose loss
urine_mass2motif_152.m2m Background related Mass2Motif - 147 fragmented across RT window for all urines
urine_mass2motif_104.m2m 5 6-dihydroxyindole related (fragments would fit substructure - indole related)
urine_mass2motif_111.m2m Includes but not restricted to cotinine
urine_mass2motif_47.m2m Mixed motif of drug possibly methoxamine related in urine 51 and other cores spread over the other urines
urine_mass2motif_208.m2m Unclear what it can be - loss related to features containing 80.9479 fragment
urine_mass2motif_292.m2m Mixed motif of Diltiazem (urine 51) and citric acid (from citroplex plasticizer) related Mass2Motif (co-fragmentation in urine 51)
urine_mass2motif_210.m2m Sartan related (includes antihypertensives such as losartan)
urine_mass2motif_266.m2m Background related Mass2Motif - 62.92 fragmented across RT window for all urines
urine_mass2motif_260.m2m Diethyl phtalate related Mass2Motif
urine_mass2motif_177.m2m Drug or xenobiotic - present in three urines and both sulphation and glucuronidation of core structure
urine_mass2motif_293.m2m Carnitine related Mass2Motif – acylcarnitines are prevalent
urine_mass2motif_186.m2m Mixed motif of Cyclobenzaprine related metabolites (urine 02) and unclear cores (other urines)
urine_mass2motif_176.m2m Cytosine related Mass2Motif
urine_mass2motif_268.m2m Glutamine related Mass2Motif (C13 isotopes)
urine_mass2motif_261.m2m Dechloronated substructure of Chlorphenamine related
urine_mass2motif_151.m2m Dimethylated pyrogallol substructure related Mass2Motif
urine_mass2motif_229.m2m Trimethylamine related
urine_mass2motif_30.m2m Unknown core - possibly Arecaidine(?! - or isomer....[a nut alkaloid]) substructure related Mass2Motif
urine_mass2motif_134.m2m methylaminobenzene substructure related Mass2Motif (i.e. from dimethylaniline)
urine_mass2motif_212.m2m Multiple cores - CH4SO loss among others
urine_mass2motif_100.m2m C5H6NO and C4H6N fragments - most likely hydroxypyridine
urine_mass2motif_149.m2m Chlorphenamine related (230.07 fragment) + another drug? (135.05 fragment)
urine_mass2motif_169.m2m Includes but not restricted to citalopram [fluor] related fragments (i.e. 109.0470)
urine_mass2motif_43.m2m CHOOH loss - indicative for free carboxylic acid group [grouped with other 46 losses - fewer in degrees]
urine_mass2motif_65.m2m Background related Mass2Motif - 202 fragmented across RT window
urine_mass2motif_221.m2m Unclear what it can be - 105.9654 fragment
urine_mass2motif_141.m2m Amine loss - Indicative for free NH2 group in fragmented molecule
urine_mass2motif_273.m2m Fragments (C4H8NO ring fragment - and C4H7O2 and C4H5O fragments) indicative for C4H10NO2 amino acid substructure
urine_mass2motif_88.m2m Alkylamine related Mass2Motif (C4H10N and C3H8N fragments)
urine_mass2motif_279.m2m Codeine related
urine_mass2motif_159.m2m C6H10O3 metabolite with C3H7O fragment - check - interesting!
urine_mass2motif_256.m2m 2-amino-hexanoic acid substructure
urine_mass2motif_167.m2m hydroxylated amine-steroid core?
urine_mass2motif_130.m2m Polyethylene glycol related Mass2Motif – C6H13O3 fragment and smaller fragments present in PEG related compounds
urine_mass2motif_247.m2m Isotopes of Acylcarnitines related Mass2Motif
urine_mass2motif_237.m2m Proline betaine related
urine_mass2motif_137.m2m Steroid core related (including C8H11O C7H9 and C6H9 fragments)
urine_mass2motif_59.m2m Verapamil related (anithypertensive)
urine_mass2motif_32.m2m CH3ON loss - [loss ppm out of normal range - feature selection issue?]
urine_mass2motif_228.m2m Lysine related Mass2Motif
urine_mass2motif_122.m2m Paracetamol mercapturate related (i.e. metabolites containing N-acetylcysteine adduct with paracetamol)
urine_mass2motif_194.m2m Creatinine related Mass2Motif
urine_mass2motif_93.m2m Mass2Motif related to [glucoronate-H2O] indicative for glucuronidation
urine_mass2motif_94.m2m Mixed motif of drug (urine 49) and other cores in other urines
urine_mass2motif_213.m2m C4H7O3 fragment with CO2 loss - likely indicative of fatty acid substructure (1/2-OH-propionic acid?)
urine_mass2motif_192.m2m Creatine related Mass2Motif
urine_mass2motif_283.m2m CO loss - indicative for presence of ketone/aldehyde/lactone group (C=O)
urine_mass2motif_1.m2m 62.98196 fragment - unsure what it represents but present across several fragm spectra
urine_mass2motif_126.m2m C7H7 and C5H5 fragments - indicative of methylbenzene substructure (aromatic)
urine_mass2motif_236.m2m Mixed motif of modified Diltiazem related (urines 51 and 85) and smaller (methoxylated) phenolic substructure related Mass2Motif
urine_mass2motif_41.m2m Multiple losses
urine_mass2motif_39.m2m Pyridoxal related substructure (one fragment is different) related Mass2Motif
urine_mass2motif_4.m2m 4 6-Dimethyl-2-pyrimidinamine related?! Mass2Motif - check further....
urine_mass2motif_68.m2m Alkyl aromatic substructure – indicative for aromatic ring with 2-carbon alkyl chain attached i.e. phenylethene fragment
urine_mass2motif_7.m2m Adenine related
urine_mass2motif_95.m2m Methylimidazole related Mass2Motif
urine_mass2motif_120.m2m Guanidinosuccinic acid related Mass2Motif (fragments relate to guanidino and coupled CH2-COOH group)
urine_mass2motif_187.m2m Mass2Motif related to Imidazole group linked to a carboxylgroup through one CH2 group i.e. like in imidazole acetic acid
urine_mass2motif_181.m2m Methyladenine related Mass2Motif
urine_mass2motif_153.m2m Histidine related
urine_mass2motif_249.m2m Methylcytosine related Mass2Motif
urine_mass2motif_164.m2m [Phenylalanine-CHOOH] related Mass2Motif
urine_mass2motif_148.m2m Unclear Mass2Motif
urine_mass2motif_238.m2m Pyroglutamate (pyroglutamic acid) or glutamine related Mass2Motif
urine_mass2motif_269.m2m Mixed motif with serotonin-based drug Motif (urine 49) and random other cores (other urines)
urine_mass2motif_23.m2m Glycine and glycine-C=O related [loss based] Mass2Motif - could contain 'acylglycines'
urine_mass2motif_165.m2m C9H12N and C12H19N2O3 based substructure related Mass2Motif - interesting - shows differential patterns
urine_mass2motif_183.m2m guanidino group related Mass2Motif (CH6N3 fragment)
urine_mass2motif_37.m2m C5H7NO3 loss (likely Pyroglutamic acid)
urine_mass2motif_282.m2m Quinidine related substructure?
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?
urine_mass2motif_67.m2m Sugar related (small) fragments
urine_mass2motif_271.m2m Fragments indicative for presence of steroid backbone
urine_mass2motif_245.m2m Unclear Mass2Motif
urine_mass2motif_90.m2m N-acetylneuramic acid and hydroxybenzoyl related
urine_mass2motif_191.m2m Acylcarnitine related Mass2Motif - subset showing strong C3H9N loss
urine_mass2motif_232.m2m Mixed motif including Carvedilol (urine 105) - and unclear other cores in other urines
urine_mass2motif_102.m2m Unclear what it can be - 128.9533 fragment
urine_mass2motif_180.m2m Mixed motif - several cores - some metabolites fragmented several times (including isotopes)
urine_mass2motif_262.m2m Background related Mass2Motif - 115 fragmented across RT window for all urines
urine_mass2motif_50.m2m Unclear what it can be - 80.9479 fragment of at least three related (co-eluting) masses
urine_mass2motif_284.m2m Hypoxanthine related
urine_mass2motif_105.m2m Unclear what it can be - 164.9304 fragment and more related fragments and losses
urine_mass2motif_272.m2m Taurine related (+ 143.1177 fragment?)
urine_mass2motif_83.m2m 4-Methoxy-1H-benzimidazole substructure (of Esomeprazole) related Mass2Motif
urine_mass2motif_200.m2m Acetyl loss
urine_mass2motif_278.m2m Dimethylated guanidino group related