| test_urine_mass2motif_78.m2m.m2m |
Betaine related |
Resolver: mzspec:MOTIFDB::accession:656718 |
| test_motif_271.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656719 |
| test_urine_mass2motif_202.m2m.m2m |
Acylcarnitine subset of C10 and longer acyl conjugates related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656720 |
| test_gnps_motif_8.m2m.m2m |
2-(5-Methoxy-1H-indol-3-yl)ethyl substructure |
Resolver: mzspec:MOTIFDB::accession:656721 |
| test_urine_mass2motif_138.m2m.m2m |
ethanolimidazole substructure related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656722 |
| test_Urine_MM_motif_255.m2m.m2m |
Contains gabapentin related motif |
Resolver: mzspec:MOTIFDB::accession:656723 |
| test_gnps_motif_26.m2m.m2m |
6-oxo-7 11-diazatricyclo[7.3.1.0~2 7~]trideca-2 4-diene-11-carboxamide substructure |
Resolver: mzspec:MOTIFDB::accession:656724 |
| test_gnps_motif_9.m2m.m2m |
Isopropyl/propylamine substructure (loss based) or isopropyl/propyl side chain |
Resolver: mzspec:MOTIFDB::accession:656725 |
| test_urine_mass2motif_22.m2m.m2m |
Mixed motif of Quinidine (urine 97) and different cores in other urines |
Resolver: mzspec:MOTIFDB::accession:656726 |
| test_mb_motif_195.m2m.m2m |
Loss indicative for presence of amide functional group |
Resolver: mzspec:MOTIFDB::accession:656727 |
| test_motif_306.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656728 |
| test_motif_307.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656729 |
| test_urine_mass2motif_291.m2m.m2m |
Check - nitrogen containing ring core structure - could be from alkaloid? |
Resolver: mzspec:MOTIFDB::accession:656730 |
| test_urine_mass2motif_210.m2m.m2m |
Sartan related (includes antihypertensives such as losartan) |
Resolver: mzspec:MOTIFDB::accession:656731 |
| test_motif_302.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656732 |
| test_motif_303.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656733 |
| test_motif_300.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656734 |
| test_motif_301.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656735 |
| test_mb_motif_10.m2m.m2m |
Loss of C3H6 - indicative for the presence of an isopropyl group |
Resolver: mzspec:MOTIFDB::accession:656736 |
| test_motif_308.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656737 |
| test_motif_309.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656738 |
| test_gnps_motif_67.m2m.m2m |
genistein related |
Resolver: mzspec:MOTIFDB::accession:656739 |
| test_gnps_motif_56.m2m.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:656740 |
| test_urine_mass2motif_34.m2m.m2m |
Pipecolic acid (pipecolate) related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656741 |
| test_urine_mass2motif_173.m2m.m2m |
Cytoplex (citric acid based) plasticer related losses |
Resolver: mzspec:MOTIFDB::accession:656742 |
| test_urine_mass2motif_242.m2m.m2m |
Trigonelline related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656743 |
| test_urine_mass2motif_190.m2m.m2m |
Loss based Mass2Motif - different losses combined in 147 and 105 losses - including glutamic acid (glutamate) related loss |
Resolver: mzspec:MOTIFDB::accession:656744 |
| test_urine_mass2motif_281.m2m.m2m |
Mixed motif of Clopidogrel (urine 93) and a mix of other cores (no well defined ones in several mtbs) |
Resolver: mzspec:MOTIFDB::accession:656745 |
| test_motif_238.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656746 |
| test_motif_239.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656747 |
| test_motif_232.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656748 |
| test_motif_233.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656749 |
| test_motif_230.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656750 |
| test_motif_231.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656751 |
| test_motif_236.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656752 |
| test_motif_237.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656753 |
| test_motif_234.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656754 |
| test_motif_235.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656755 |
| test_mb_motif_29.m2m.m2m |
Oxygen-rich losses and fragments also occurring in hexose spectra – related to M2M 211 (hexose [glucose] conjugatation) – possibly hydrated-hexose loss? |
Resolver: mzspec:MOTIFDB::accession:656756 |
| test_urine_mass2motif_94.m2m.m2m |
Mixed motif of drug (urine 49) and other cores in other urines |
Resolver: mzspec:MOTIFDB::accession:656757 |
| test_urine_mass2motif_133.m2m.m2m |
Glutamine related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656758 |
| test_gnps_motif_27.m2m.m2m |
(methylphenyl)sulfonylamino substructure [ClassyFire - Relevant terms - Substituents: Tosyl compound P-toluenesulfonamide Benzenesulfonamide Aminosulfonyl compound - Taxa: None] |
Resolver: mzspec:MOTIFDB::accession:656759 |
| test_motif_275.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656760 |
| test_urine_mass2motif_266.m2m.m2m |
Background related Mass2Motif - 62.92 fragmented across RT window for all urines |
Resolver: mzspec:MOTIFDB::accession:656761 |
| test_mb_motif_40.m2m.m2m |
Loss indicative of [deoxyhexose-H2O] |
Resolver: mzspec:MOTIFDB::accession:656762 |
| test_gnps_motif_62.m2m.m2m |
10-Deacetylbaccatin-III related substructure |
Resolver: mzspec:MOTIFDB::accession:656763 |
| test_urine_mass2motif_176.m2m.m2m |
Cytosine related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656764 |
| test_gnps_motif_16.m2m.m2m |
4-(4-Methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy relared substructure (or isomeric variants) |
Resolver: mzspec:MOTIFDB::accession:656765 |
| test_gnps_motif_367.m2m.m2m |
Amphotericin related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656766 |
| test_Urine_MM_motif_288.m2m.m2m |
Sartan related motif |
Resolver: mzspec:MOTIFDB::accession:656767 |
| test_mb_motif_4.m2m.m2m |
Loss of methyl group – indicative for presence of methoxy [O-CH3] methylsulfyl [S-CH3] or methylgroup connected to aromatic ring system |
Resolver: mzspec:MOTIFDB::accession:656768 |
| test_urine_mass2motif_169.m2m.m2m |
Includes but not restricted to citalopram [fluor] related fragments (i.e. 109.0470) |
Resolver: mzspec:MOTIFDB::accession:656769 |
| test_urine_mass2motif_88.m2m.m2m |
Alkylamine related Mass2Motif (C4H10N and C3H8N fragments) |
Resolver: mzspec:MOTIFDB::accession:656770 |
| test_gnps_motif_73.m2m.m2m |
oxy]acetyl}amino)methyl]cyclohexanecarboxylic acid related Mass2Motif (losses) |
Resolver: mzspec:MOTIFDB::accession:656771 |
| test_motif_290.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656772 |
| test_gnps_motif_7.m2m.m2m |
Small nitrogen containing fragment ion – often proline or ornithine derived – most abundant fragment in beer data |
Resolver: mzspec:MOTIFDB::accession:656773 |
| test_urine_mass2motif_197.m2m.m2m |
methylpyridine substructure related Mass2Motif (also includes fragmented Trigonelline isotope) |
Resolver: mzspec:MOTIFDB::accession:656774 |
| test_motif_292.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656775 |
| test_urine_mass2motif_137.m2m.m2m |
Steroid core related (including C8H11O C7H9 and C6H9 fragments) |
Resolver: mzspec:MOTIFDB::accession:656776 |
| test_gnps_motif_12.m2m.m2m |
Fragment ions indicative for C6H12NO substructure (in beer related to N-acetylputrescine - MzCloud) |
Resolver: mzspec:MOTIFDB::accession:656777 |
| test_gnps_motif_18.m2m.m2m |
Acetyl loss |
Resolver: mzspec:MOTIFDB::accession:656778 |
| test_motif_305.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656779 |
| test_urine_mass2motif_95.m2m.m2m |
Methylimidazole related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656780 |
| test_mb_motif_28.m2m.m2m |
Fragment ions indicative for C6H12NO substructure (in beer related to N-acetylputrescine - MzCloud) |
Resolver: mzspec:MOTIFDB::accession:656781 |
| test_urine_mass2motif_39.m2m.m2m |
Pyridoxal related substructure (one fragment is different) related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656782 |
| test_gnps_motif_115.m2m.m2m |
Sterone steroid related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656783 |
| test_gnps_motif_48.m2m.m2m |
Fragment ion indicative for conjugation of a phosphate group (H4O4P) |
Resolver: mzspec:MOTIFDB::accession:656784 |
| test_urine_mass2motif_120.m2m.m2m |
Guanidinosuccinic acid related Mass2Motif (fragments relate to guanidino and coupled CH2-COOH group) |
Resolver: mzspec:MOTIFDB::accession:656785 |
| test_motif_276.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656786 |
| test_motif_277.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656787 |
| test_motif_274.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656788 |
| test_gnps_motif_41.m2m.m2m |
N-acetyl-4-piperidinecarboxylic acid substructure [ClassyFire; Relevant terms - Substituents: Piperidinecarboxilic acid N-acyl-piperidine - Taxa: None] |
Resolver: mzspec:MOTIFDB::accession:656789 |
| test_motif_272.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656790 |
| test_motif_273.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656791 |
| test_motif_270.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656792 |
| test_urine_mass2motif_212.m2m.m2m |
Multiple cores - CH4SO loss among others |
Resolver: mzspec:MOTIFDB::accession:656793 |
| test_gnps_motif_19.m2m.m2m |
(5-Hydroxy-2 2-dimethyl-4-oxo-3 4-dihydro-2H-chromen-7-yl)oxy substructure |
Resolver: mzspec:MOTIFDB::accession:656794 |
| test_motif_278.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656795 |
| test_motif_279.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656796 |
| test_Urine_MM_motif_382.m2m.m2m |
metformin related motif ( but also includes others? ) |
Resolver: mzspec:MOTIFDB::accession:656797 |
| test_gnps_motif_2.m2m.m2m |
Benzenesulfonylamide related fragments and losses [ClassyFire - Relevant terms - Substituents: Aminobenzenesulfonamide Benzenesulfonyl group - Taxa: Aminobenzenesulfonamides Benzenesulfonamides] |
Resolver: mzspec:MOTIFDB::accession:656798 |
| test_gnps_motif_6.m2m.m2m |
Diphenyl substructure [ClassyFire; Relevant terms - Substituents: Diphenylmethane - Taxa: Diphenylmethanes] |
Resolver: mzspec:MOTIFDB::accession:656799 |
| test_gnps_motif_45.m2m.m2m |
Fragments indicative of a glycosylation – i.e. indicative for a sugar conjugation (in beer often related to glucose) |
Resolver: mzspec:MOTIFDB::accession:656800 |
| test_urine_mass2motif_164.m2m.m2m |
[Phenylalanine-CHOOH] related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656801 |
| test_Urine_MM_gnps_motif_33.m2m.m2m.m2m |
tetrahydroisoquinoline substructure (contains also keyfragments for nicotine?) |
Resolver: mzspec:MOTIFDB::accession:656802 |
| test_urine_mass2motif_269.m2m.m2m |
Mixed motif with serotonin-based drug Motif (urine 49) and random other cores (other urines) |
Resolver: mzspec:MOTIFDB::accession:656803 |
| test_urine_mass2motif_165.m2m.m2m |
C9H12N and C12H19N2O3 based substructure related Mass2Motif - interesting - shows differential patterns |
Resolver: mzspec:MOTIFDB::accession:656804 |
| test_gnps_motif_64.m2m.m2m |
phthalate substructure |
Resolver: mzspec:MOTIFDB::accession:656805 |
| test_urine_mass2motif_183.m2m.m2m |
guanidino group related Mass2Motif (CH6N3 fragment) |
Resolver: mzspec:MOTIFDB::accession:656806 |
| test_urine_mass2motif_37.m2m.m2m |
C5H7NO3 loss (likely Pyroglutamic acid) |
Resolver: mzspec:MOTIFDB::accession:656807 |
| test_mb_motif_14.m2m.m2m |
Combination of small losses (i.e. NH3 and CH2O2) |
Resolver: mzspec:MOTIFDB::accession:656808 |
| test_gnps_motif_65.m2m.m2m |
oxo-1 2 3 4-tetrahydrocyclopenta[c]chromen-7-yl substructure |
Resolver: mzspec:MOTIFDB::accession:656809 |
| test_gnps_motif_72.m2m.m2m |
Diethylamino /dimethylaminoethyl substructure |
Resolver: mzspec:MOTIFDB::accession:656810 |
| test_mb_motif_43.m2m.m2m |
Fragments indicative for histidine (C6H10N3O2) substructure (MzCloud) |
Resolver: mzspec:MOTIFDB::accession:656811 |
| test_mb_motif_16.m2m.m2m |
Fragments indicative for quercetin/glycosylated quercetin substructure |
Resolver: mzspec:MOTIFDB::accession:656812 |
| test_gnps_motif_32.m2m.m2m |
Pregn-4 or 5-ene-3-dione substructure |
Resolver: mzspec:MOTIFDB::accession:656813 |
| test_urine_mass2motif_191.m2m.m2m |
Acylcarnitine related Mass2Motif - subset showing strong C3H9N loss |
Resolver: mzspec:MOTIFDB::accession:656814 |
| test_urine_mass2motif_105.m2m.m2m |
Unclear what it can be - 164.9304 fragment and more related fragments and losses |
Resolver: mzspec:MOTIFDB::accession:656815 |
| test_gnps_motif_17.m2m.m2m |
C4H8 loss indicative for saturated C4-alkyl substructure (often tert-butyl group or loss from 8 8-Trimethyl-2-oxo-9 10-dihydro-2H 8H-pyrano[2 3-f]chromen-5-yl substructure) |
Resolver: mzspec:MOTIFDB::accession:656816 |
| test_urine_mass2motif_80.m2m.m2m |
Methoxyparacetamol related |
Resolver: mzspec:MOTIFDB::accession:656817 |
| test_urine_mass2motif_220.m2m.m2m |
C2H5NO loss - possibly acetamide (N-acetyl group) - related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656818 |
| test_gnps_motif_57.m2m.m2m |
Fragment ions indicative for alkylamine substructure C5H10N (in beer often pipecolic acid [pipecolate]) |
Resolver: mzspec:MOTIFDB::accession:656819 |
| test_mb_motif_9.m2m.m2m |
Loss of [hexose-H2O] – indication of hexose conjugation (for example glucose) |
Resolver: mzspec:MOTIFDB::accession:656820 |
| test_urine_mass2motif_211.m2m.m2m |
13C isotope motif of unknown core possibly Arecaidine (chewing nut metabolite) |
Resolver: mzspec:MOTIFDB::accession:656821 |
| test_urine_mass2motif_246.m2m.m2m |
Theophylline related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656822 |
| test_urine_mass2motif_117.m2m.m2m |
Loss based Mass2Motif - different losses combined including 133 - C6H15NO2 e.g. from propylcarnitine |
Resolver: mzspec:MOTIFDB::accession:656823 |
| test_gnps_motif_50.m2m.m2m |
Steroid core related (C18H21 and smaller fragments thereof - with C12H13 C11H11 and C11H13 most probable) |
Resolver: mzspec:MOTIFDB::accession:656824 |
| test_motif_339.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656825 |
| test_motif_338.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656826 |
| test_urine_mass2motif_31.m2m.m2m |
Loss based Mass2Motif - different losses combined in 105 and 59 losses i.e. CH5N3 included |
Resolver: mzspec:MOTIFDB::accession:656827 |
| test_motif_333.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656828 |
| test_motif_332.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656829 |
| test_motif_331.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656830 |
| test_motif_330.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656831 |
| test_motif_337.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656832 |
| test_motif_336.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656833 |
| test_motif_335.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656834 |
| test_motif_334.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656835 |
| test_motif_349.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656836 |
| test_urine_mass2motif_66.m2m.m2m |
CO2 loss - from any specific structure?! |
Resolver: mzspec:MOTIFDB::accession:656837 |
| test_gnps_motif_66.m2m.m2m |
Loss of [hexose-H2O] – indication of hexose conjugation (for example glucose) [ClassyFire - Relevant terms - Substituents: Hexose monosaccharide - Taxa: None] |
Resolver: mzspec:MOTIFDB::accession:656838 |
| test_gnps_motif_34.m2m.m2m |
[1 3-dihydro-2-benzofuran-1-yl]pyrrolidine substructure |
Resolver: mzspec:MOTIFDB::accession:656839 |
| test_urine_mass2motif_38.m2m.m2m |
methylethylimidazole substructure (i.e. from 3-methylhistamine) |
Resolver: mzspec:MOTIFDB::accession:656840 |
| test_mb_motif_12.m2m.m2m |
Leucine related fragments and losses |
Resolver: mzspec:MOTIFDB::accession:656841 |
| test_gnps_motif_28.m2m.m2m |
2-oxochromen-7-yl [mainly dimethylated] related substructure |
Resolver: mzspec:MOTIFDB::accession:656842 |
| test_urine_mass2motif_292.m2m.m2m |
Mixed motif of Diltiazem (urine 51) and citric acid (from citroplex plasticizer) related Mass2Motif (co-fragmentation in urine 51) |
Resolver: mzspec:MOTIFDB::accession:656843 |
| test_mb_motif_39.m2m.m2m |
Fragments indicative adenine (C5H6N5) substructure |
Resolver: mzspec:MOTIFDB::accession:656844 |
| test_gnps_motif_29.m2m.m2m |
1-naphthalenamine substructure (or isomeric substructure) |
Resolver: mzspec:MOTIFDB::accession:656845 |
| test_urine_mass2motif_260.m2m.m2m |
Diethyl phtalate related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656846 |
| test_gnps_motif_68.m2m.m2m |
6-oxo-6H-benzo[c]chromen-3-yl substructure |
Resolver: mzspec:MOTIFDB::accession:656847 |
| test_urine_mass2motif_30.m2m.m2m |
Unknown core - possibly Arecaidine(?! - or isomer....[a nut alkaloid]) substructure related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656848 |
| test_urine_mass2motif_149.m2m.m2m |
Chlorphenamine related (230.07 fragment) + another drug? (135.05 fragment) |
Resolver: mzspec:MOTIFDB::accession:656849 |
| test_urine_mass2motif_271.m2m.m2m |
Fragments indicative for presence of steroid backbone |
Resolver: mzspec:MOTIFDB::accession:656850 |
| test_urine_mass2motif_207.m2m.m2m |
Glutamine related Mass2Motif (smaller degrees very similar fragments to M2M 133) |
Resolver: mzspec:MOTIFDB::accession:656851 |
| test_urine_mass2motif_279.m2m.m2m |
Codeine related |
Resolver: mzspec:MOTIFDB::accession:656852 |
| test_gnps_motif_69.m2m.m2m |
H-dibenzo(a d)cyclohepten-5-ylidene substructure (and isomer with three connected benzene rings) |
Resolver: mzspec:MOTIFDB::accession:656853 |
| test_mb_motif_33.m2m.m2m |
Fragment ions indicative for guanine (C5H5N5O) based substructure |
Resolver: mzspec:MOTIFDB::accession:656854 |
| test_gnps_motif_1.m2m.m2m |
Sterone related |
Resolver: mzspec:MOTIFDB::accession:656855 |
| test_urine_mass2motif_59.m2m.m2m |
Verapamil related (anithypertensive) |
Resolver: mzspec:MOTIFDB::accession:656856 |
| test_motif_348.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656857 |
| test_urine_mass2motif_130.m2m.m2m |
Polyethylene glycol related Mass2Motif – C6H13O3 fragment and smaller fragments present in PEG related compounds |
Resolver: mzspec:MOTIFDB::accession:656858 |
| test_motif_266.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656859 |
| test_urine_mass2motif_194.m2m.m2m |
Creatinine related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656860 |
| test_urine_mass2motif_93.m2m.m2m |
Mass2Motif related to [glucoronate-H2O] indicative for glucuronidation |
Resolver: mzspec:MOTIFDB::accession:656861 |
| test_urine_mass2motif_56.m2m.m2m |
Methylcytosine related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656862 |
| test_urine_mass2motif_278.m2m.m2m |
Dimethylated guanidino group related |
Resolver: mzspec:MOTIFDB::accession:656863 |
| test_urine_mass2motif_41.m2m.m2m |
Multiple losses |
Resolver: mzspec:MOTIFDB::accession:656864 |
| test_motif_322.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656865 |
| test_motif_342.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656866 |
| test_urine_mass2motif_4.m2m.m2m |
4 6-Dimethyl-2-pyrimidinamine related?! Mass2Motif - check further.... |
Resolver: mzspec:MOTIFDB::accession:656867 |
| test_gnps_motif_20.m2m.m2m |
4-keto-chlorobenzene substructure |
Resolver: mzspec:MOTIFDB::accession:656868 |
| test_motif_347.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656869 |
| test_urine_mass2motif_262.m2m.m2m |
Background related Mass2Motif - 115 fragmented across RT window for all urines |
Resolver: mzspec:MOTIFDB::accession:656870 |
| test_gnps_motif_40.m2m.m2m |
CO loss - indicative for presence of ketone/aldehyde/lactone group (C=O) |
Resolver: mzspec:MOTIFDB::accession:656871 |
| test_Urine_MM_motif_416.m2m.m2m |
Amoxicillin related |
Resolver: mzspec:MOTIFDB::accession:656872 |
| test_urine_mass2motif_249.m2m.m2m |
Methylcytosine related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656873 |
| test_motif_346.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656874 |
| test_gnps_motif_43.m2m.m2m |
Water loss - indicative of a free hydroxyl group – (in beer often seen in sugary structures) |
Resolver: mzspec:MOTIFDB::accession:656875 |
| test_motif_249.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656876 |
| test_motif_248.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656877 |
| test_motif_243.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656878 |
| test_motif_242.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656879 |
| test_gnps_motif_53.m2m.m2m |
Imidazole group linked to a carboxylgroup through one CH2 group i.e. like in imidazole acetic acid |
Resolver: mzspec:MOTIFDB::accession:656880 |
| test_motif_240.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656881 |
| test_motif_247.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656882 |
| test_motif_246.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656883 |
| test_motif_245.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656884 |
| test_motif_244.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656885 |
| test_motif_360.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656886 |
| test_motif_361.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656887 |
| test_motif_362.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656888 |
| test_motif_363.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656889 |
| test_urine_mass2motif_67.m2m.m2m |
Sugar related (small) fragments |
Resolver: mzspec:MOTIFDB::accession:656890 |
| test_motif_365.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656891 |
| test_motif_366.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656892 |
| test_gnps_motif_13.m2m.m2m |
Amine loss - Indicative for free NH2 group in fragmented molecule |
Resolver: mzspec:MOTIFDB::accession:656893 |
| test_gnps_motif_24.m2m.m2m |
Fragments indicative for tyrosine related substructure (MzCloud) |
Resolver: mzspec:MOTIFDB::accession:656894 |
| test_motif_286.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656895 |
| test_gnps_motif_60.m2m.m2m |
Quinazolinol substructure (or formed after fragmentation event of dihydro analogue) [ClassyFire: Relevant terms - Substituents: Quinoxaline - Taxa: None] |
Resolver: mzspec:MOTIFDB::accession:656896 |
| test_gnps_motif_51.m2m.m2m |
Oxygen-rich losses and fragments also occurring in hexose spectra – related to M2M 211 (hexose [glucose] conjugatation) – possibly hydrated-hexose loss? [ClassyFire - Relevant terms - Substituents: O-glycosyl compound Hexose monosaccharide Polyol] |
Resolver: mzspec:MOTIFDB::accession:656897 |
| test_motif_283.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656898 |
| test_urine_mass2motif_232.m2m.m2m |
Mixed motif including Carvedilol (urine 105) - and unclear other cores in other urines |
Resolver: mzspec:MOTIFDB::accession:656899 |
| test_motif_282.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656900 |
| test_urine_mass2motif_180.m2m.m2m |
Mixed motif - several cores - some metabolites fragmented several times (including isotopes) |
Resolver: mzspec:MOTIFDB::accession:656901 |
| test_gnps_motif_11.m2m.m2m |
Alkyl aromatic substructure – indicative for aromatic ring with 2-carbon alkyl chain attached i.e. phenylethene fragment from ethylbenzene as a result of the fragmentation process. |
Resolver: mzspec:MOTIFDB::accession:656902 |
| test_gnps_motif_37.m2m.m2m |
Fragments indicative for cinnamic/hydroxycinnamic acid substructure |
Resolver: mzspec:MOTIFDB::accession:656903 |
| test_gnps_motif_10.m2m.m2m |
cinchonan-9-ol substructure |
Resolver: mzspec:MOTIFDB::accession:656904 |
| test_urine_mass2motif_47.m2m.m2m |
Mixed motif of drug possibly methoxamine related in urine 51 and other cores spread over the other urines |
Resolver: mzspec:MOTIFDB::accession:656905 |
| test_urine_mass2motif_175.m2m.m2m |
2-Amino-2-norbornanecarboxylic acid related?? includes but not restricted to ramipril |
Resolver: mzspec:MOTIFDB::accession:656906 |
| test_urine_mass2motif_115.m2m.m2m |
CHOOH loss - indicative for free carboxylic acid group |
Resolver: mzspec:MOTIFDB::accession:656907 |
| test_urine_mass2motif_64.m2m.m2m |
C6H9NO3 substructure - possibly (2-Oxo-1-pyrrolidinyl)acetic acid - related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656908 |
| test_gnps_motif_25.m2m.m2m |
Indole substructure |
Resolver: mzspec:MOTIFDB::accession:656909 |
| test_urine_mass2motif_57.m2m.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:656910 |
| test_motif_323.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656911 |
| test_urine_mass2motif_163.m2m.m2m |
Benzoyl substructure (likely from N-benzoyl) related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656912 |
| test_gnps_motif_4.m2m.m2m |
Fragment and loss of [proline-H2O] - indicative for conjugated proline or arginine/ornithine – EF fits |
Resolver: mzspec:MOTIFDB::accession:656913 |
| test_urine_mass2motif_248.m2m.m2m |
Methylindole substructure related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656914 |
| test_urine_mass2motif_241.m2m.m2m |
Loss of [hexose-H2O] – indication of hexose conjugation (for example glucose) |
Resolver: mzspec:MOTIFDB::accession:656915 |
| test_urine_mass2motif_97.m2m.m2m |
Paracetamol related |
Resolver: mzspec:MOTIFDB::accession:656916 |
| test_urine_mass2motif_240.m2m.m2m |
(E)-N5-(1-Aminoethylidene)-L-ornithine related mass2motif |
Resolver: mzspec:MOTIFDB::accession:656917 |
| test_urine_mass2motif_29.m2m.m2m |
Major loss is related to loss of sulphate group from phenolic (aromatic) structure (SO3 loss) |
Resolver: mzspec:MOTIFDB::accession:656918 |
| test_gnps_motif_35.m2m.m2m |
Fragment ions indicative for pyroglutamic acid (pyroglutamate) or glutamine (both in MzCloud) – structure can be formed from glutamic acid (glutamate) in the mass spectrometer as well. |
Resolver: mzspec:MOTIFDB::accession:656919 |
| test_urine_mass2motif_128.m2m.m2m |
Mostly proline betaine C13 isotope related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656920 |
| test_gnps_motif_44.m2m.m2m |
[Pentose (C5-sugar)-H2O] related loss – indicative for conjugated pentose sugar - EF fits |
Resolver: mzspec:MOTIFDB::accession:656921 |
| test_urine_mass2motif_52.m2m.m2m |
Clear distinct pattern - Mass2Motif possibly related to 3-(3-methyl-5-oxo-1 4-dihydropyrazol-4-yl)propanoic acid |
Resolver: mzspec:MOTIFDB::accession:656922 |
| test_urine_mass2motif_32.m2m.m2m |
CH3ON loss - [loss ppm out of normal range - feature selection issue?] |
Resolver: mzspec:MOTIFDB::accession:656923 |
| test_urine_mass2motif_224.m2m.m2m |
Amlodipine related (antihypertensive) |
Resolver: mzspec:MOTIFDB::accession:656924 |
| test_gnps_motif_55.m2m.m2m |
Fragments indicative for dihydroxylated benzene ring substructure (MzCloud) – C6H5O2 fragment corresponds to positively charged fragment with two hydroxyl groups. |
Resolver: mzspec:MOTIFDB::accession:656925 |
| test_Urine_MM_motif_319.m2m.m2m |
includes drug sulfapyridine related motifs, but contains also other |
Resolver: mzspec:MOTIFDB::accession:656926 |
| test_urine_mass2motif_152.m2m.m2m |
Background related Mass2Motif - 147 fragmented across RT window for all urines |
Resolver: mzspec:MOTIFDB::accession:656927 |
| test_urine_mass2motif_104.m2m.m2m |
5 6-dihydroxyindole related (fragments would fit substructure - indole related) |
Resolver: mzspec:MOTIFDB::accession:656928 |
| test_motif_287.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656929 |
| test_urine_mass2motif_111.m2m.m2m |
Includes but not restricted to cotinine |
Resolver: mzspec:MOTIFDB::accession:656930 |
| test_motif_285.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656931 |
| test_motif_284.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656932 |
| test_motif_328.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656933 |
| test_motif_329.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656934 |
| test_motif_281.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656935 |
| test_motif_280.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656936 |
| test_motif_324.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656937 |
| test_motif_325.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656938 |
| test_motif_326.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656939 |
| test_motif_327.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656940 |
| test_motif_320.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656941 |
| test_motif_321.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656942 |
| test_motif_289.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656943 |
| test_motif_288.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656944 |
| test_gnps_motif_23.m2m.m2m |
Desosamine [deoxyaminosugar found in macrolides] |
Resolver: mzspec:MOTIFDB::accession:656945 |
| test_urine_mass2motif_186.m2m.m2m |
Mixed motif of Cyclobenzaprine related metabolites (urine 02) and unclear cores (other urines) |
Resolver: mzspec:MOTIFDB::accession:656946 |
| test_gnps_motif_70.m2m.m2m |
indicative of piperazine substructure (or related N-containing ring structures for C2H5N loss only) |
Resolver: mzspec:MOTIFDB::accession:656947 |
| test_urine_mass2motif_134.m2m.m2m |
methylaminobenzene substructure related Mass2Motif (i.e. from dimethylaniline) |
Resolver: mzspec:MOTIFDB::accession:656948 |
| test_urine_mass2motif_100.m2m.m2m |
C5H6NO and C4H6N fragments - most likely hydroxypyridine |
Resolver: mzspec:MOTIFDB::accession:656949 |
| test_gnps_motif_0.m2m.m2m |
Methoxylated benzene substructure [ClassyFire - Relevant terms - Substituents: Methoxybenzene Phenoxy compounds - Taxa: O-methylated flavonoids] |
Resolver: mzspec:MOTIFDB::accession:656950 |
| test_mb_motif_150.m2m.m2m |
Loss of acetyl group (C2H2O) - indicative for presence of N/O acetylation |
Resolver: mzspec:MOTIFDB::accession:656951 |
| test_motif_359.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656952 |
| test_motif_358.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656953 |
| test_urine_mass2motif_43.m2m.m2m |
CHOOH loss - indicative for free carboxylic acid group [grouped with other 46 losses - fewer in degrees] |
Resolver: mzspec:MOTIFDB::accession:656954 |
| test_motif_217.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656955 |
| test_motif_218.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656956 |
| test_motif_219.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656957 |
| test_motif_353.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656958 |
| test_motif_352.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656959 |
| test_motif_355.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656960 |
| test_motif_354.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656961 |
| test_urine_mass2motif_65.m2m.m2m |
Background related Mass2Motif - 202 fragmented across RT window |
Resolver: mzspec:MOTIFDB::accession:656962 |
| test_urine_mass2motif_221.m2m.m2m |
Unclear what it can be - 105.9654 fragment |
Resolver: mzspec:MOTIFDB::accession:656963 |
| test_urine_mass2motif_273.m2m.m2m |
Fragments (C4H8NO ring fragment - and C4H7O2 and C4H5O fragments) indicative for C4H10NO2 amino acid substructure |
Resolver: mzspec:MOTIFDB::accession:656964 |
| test_gnps_motif_15.m2m.m2m |
Fragments indicative for y-aminobutyric acid (amimobutyrate) substructure (MzCloud) – present in Beer 2 & Beer 3 – in beer 3 mainly based on C4H7O2 fragment. |
Resolver: mzspec:MOTIFDB::accession:656965 |
| test_urine_mass2motif_229.m2m.m2m |
Trimethylamine related |
Resolver: mzspec:MOTIFDB::accession:656966 |
| test_urine_mass2motif_159.m2m.m2m |
C6H10O3 metabolite with C3H7O fragment - check - interesting! |
Resolver: mzspec:MOTIFDB::accession:656967 |
| test_gnps_motif_42.m2m.m2m |
Fragments indicative adenine (C5H6N5) substructure – most prevalent in Beer3 |
Resolver: mzspec:MOTIFDB::accession:656968 |
| test_gnps_motif_14.m2m.m2m |
Aliphatic amine (NH3 loss indicates free NH2 group coupled to aliphatic chain) |
Resolver: mzspec:MOTIFDB::accession:656969 |
| test_urine_mass2motif_247.m2m.m2m |
Isotopes of Acylcarnitines related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656970 |
| test_urine_mass2motif_237.m2m.m2m |
Proline betaine related |
Resolver: mzspec:MOTIFDB::accession:656971 |
| test_urine_mass2motif_122.m2m.m2m |
Paracetamol mercapturate related (i.e. metabolites containing N-acetylcysteine adduct with paracetamol) |
Resolver: mzspec:MOTIFDB::accession:656972 |
| test_urine_mass2motif_192.m2m.m2m |
Creatine related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656973 |
| test_urine_mass2motif_1.m2m.m2m |
62.98196 fragment - unsure what it represents but present across several fragm spectra |
Resolver: mzspec:MOTIFDB::accession:656974 |
| test_gnps_motif_38.m2m.m2m |
Loss of CH2O2 - indicative for underivatized carboxilic acid group |
Resolver: mzspec:MOTIFDB::accession:656975 |
| test_urine_mass2motif_187.m2m.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:656976 |
| test_motif_351.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656977 |
| test_urine_mass2motif_148.m2m.m2m |
Unclear Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656978 |
| test_gnps_motif_49.m2m.m2m |
Loss possibly indicative of carboxylic acid group with 1-carbon attached. |
Resolver: mzspec:MOTIFDB::accession:656979 |
| test_gnps_motif_36.m2m.m2m |
2-oxochromen-7-yl [mainly trimethylated] related substructure |
Resolver: mzspec:MOTIFDB::accession:656980 |
| test_motif_364.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656981 |
| test_motif_304.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656982 |
| test_urine_mass2motif_245.m2m.m2m |
Unclear Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:656983 |
| test_motif_350.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656984 |
| test_motif_258.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656985 |
| test_motif_259.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656986 |
| test_motif_254.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656987 |
| test_motif_255.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656988 |
| test_motif_256.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656989 |
| test_motif_257.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656990 |
| test_motif_250.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656991 |
| test_motif_251.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656992 |
| test_motif_252.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656993 |
| test_motif_253.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656994 |
| test_motif_315.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656995 |
| test_motif_314.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656996 |
| test_urine_mass2motif_282.m2m.m2m |
Quinidine related substructure? |
Resolver: mzspec:MOTIFDB::accession:656997 |
| test_motif_316.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656998 |
| test_motif_311.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:656999 |
| test_motif_310.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657000 |
| test_motif_313.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657001 |
| test_motif_312.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657002 |
| test_motif_241.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657003 |
| test_motif_356.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657004 |
| test_motif_319.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657005 |
| test_motif_318.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657006 |
| test_gnps_motif_274.m2m.m2m |
3-oxo-delta-1 4-progestogin based steroid related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:657007 |
| test_mb_motif_42.m2m.m2m |
Fragments indicative for kaempferol/glycosylated kaempferol substructure |
Resolver: mzspec:MOTIFDB::accession:657008 |
| test_urine_mass2motif_27.m2m.m2m |
C5H10NO and C3H6N fragments - most likely N-methyl-morpholine substructure |
Resolver: mzspec:MOTIFDB::accession:657009 |
| test_motif_317.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657010 |
| test_urine_mass2motif_239.m2m.m2m |
Paracetamol related Mass2Motif (C13 isotope features and fragments) |
Resolver: mzspec:MOTIFDB::accession:657011 |
| test_Urine_MM_motif_399.m2m.m2m |
Could be paracetemol related (fragment 110 and 65) |
Resolver: mzspec:MOTIFDB::accession:657012 |
| test_motif_229.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657013 |
| test_motif_228.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657014 |
| test_urine_mass2motif_18.m2m.m2m |
C2H3N loss - could be specific for a type of ring? |
Resolver: mzspec:MOTIFDB::accession:657015 |
| test_motif_221.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657016 |
| test_motif_220.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657017 |
| test_motif_223.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657018 |
| test_motif_222.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657019 |
| test_motif_225.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657020 |
| test_motif_224.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657021 |
| test_motif_227.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657022 |
| test_motif_226.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657023 |
| test_urine_mass2motif_106.m2m.m2m |
Unsaturated di-carboxilic fatty acids related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:657024 |
| test_mb_motif_11.m2m.m2m |
Atenolol related fragments and losses |
Resolver: mzspec:MOTIFDB::accession:657025 |
| test_gnps_motif_30.m2m.m2m |
Methylated [7 or 3 7] 2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl substructure |
Resolver: mzspec:MOTIFDB::accession:657026 |
| test_motif_357.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657027 |
| test_gnps_motif_39.m2m.m2m |
Hydroxy-Pregnenolone related fragments (not very specific - indicative for presence of steroid backbone) |
Resolver: mzspec:MOTIFDB::accession:657028 |
| test_gnps_motif_63.m2m.m2m |
8-methoxy-11b-methyl-1 3-dioxo-5 6 11 11b-tetrahydro-1H-imidazo[1' 5':1 2]pyrido[3 4-b]indol-2(3H)-yl)propanamide substructure |
Resolver: mzspec:MOTIFDB::accession:657029 |
| test_gnps_motif_22.m2m.m2m |
losses indicative for 4-oxo-1 4-dihydroquinoline-3-carboxylic acid substructure in GNPS [ClassyFire - Relevant terms - Substituents: Dihydroquinolone Dihydroquinoline - Taxa: Quinoline carboxylic acids Quinolines and derivatives] |
Resolver: mzspec:MOTIFDB::accession:657030 |
| test_gnps_motif_71.m2m.m2m |
4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl substructure |
Resolver: mzspec:MOTIFDB::accession:657031 |
| test_urine_mass2motif_208.m2m.m2m |
Unclear what it can be - loss related to features containing 80.9479 fragment |
Resolver: mzspec:MOTIFDB::accession:657032 |
| test_urine_mass2motif_177.m2m.m2m |
Drug or xenobiotic - present in three urines and both sulphation and glucuronidation of core structure |
Resolver: mzspec:MOTIFDB::accession:657033 |
| test_gnps_motif_46.m2m.m2m |
Benzenechloride substructure [ClassyFire - Relevant terms - Substituents: Aryl chloride - Taxa: None] |
Resolver: mzspec:MOTIFDB::accession:657034 |
| test_motif_298.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657035 |
| test_motif_299.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657036 |
| test_urine_mass2motif_268.m2m.m2m |
Glutamine related Mass2Motif (C13 isotopes) |
Resolver: mzspec:MOTIFDB::accession:657037 |
| test_gnps_motif_59.m2m.m2m |
Fragments indicative for [phenylalanine-CHOOH] based substructure |
Resolver: mzspec:MOTIFDB::accession:657038 |
| test_motif_291.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657039 |
| test_gnps_motif_31.m2m.m2m |
Fluorobenzyl substructure |
Resolver: mzspec:MOTIFDB::accession:657040 |
| test_motif_293.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657041 |
| test_motif_294.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657042 |
| test_motif_295.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657043 |
| test_motif_296.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657044 |
| test_motif_297.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657045 |
| test_gnps_motif_58.m2m.m2m |
Fragments indicative for asparagine substructure (MzCloud) – prevalent in Beer 3 |
Resolver: mzspec:MOTIFDB::accession:657046 |
| test_urine_mass2motif_256.m2m.m2m |
2-amino-hexanoic acid substructure |
Resolver: mzspec:MOTIFDB::accession:657047 |
| test_urine_mass2motif_167.m2m.m2m |
hydroxylated amine-steroid core? |
Resolver: mzspec:MOTIFDB::accession:657048 |
| test_urine_mass2motif_151.m2m.m2m |
Dimethylated pyrogallol substructure related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:657049 |
| test_gnps_motif_61.m2m.m2m |
Theophylline substructure |
Resolver: mzspec:MOTIFDB::accession:657050 |
| test_urine_mass2motif_261.m2m.m2m |
Dechloronated substructure of Chlorphenamine related |
Resolver: mzspec:MOTIFDB::accession:657051 |
| test_motif_265.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657052 |
| test_motif_264.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657053 |
| test_motif_267.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657054 |
| test_gnps_motif_52.m2m.m2m |
Fragment indicative for aromatic compounds related to methylbenzene substructure (C7H7 fragment) |
Resolver: mzspec:MOTIFDB::accession:657055 |
| test_motif_261.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657056 |
| test_motif_260.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657057 |
| test_motif_263.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657058 |
| test_motif_262.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657059 |
| test_urine_mass2motif_213.m2m.m2m |
C4H7O3 fragment with CO2 loss - likely indicative of fatty acid substructure (1/2-OH-propionic acid?) |
Resolver: mzspec:MOTIFDB::accession:657060 |
| test_motif_343.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657061 |
| test_motif_340.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657062 |
| test_motif_341.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657063 |
| test_motif_269.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657064 |
| test_motif_268.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657065 |
| test_motif_344.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657066 |
| test_motif_345.m2m |
None |
Resolver: mzspec:MOTIFDB::accession:657067 |
| test_urine_mass2motif_236.m2m.m2m |
Mixed motif of modified Diltiazem related (urines 51 and 85) and smaller (methoxylated) phenolic substructure related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:657068 |
| test_urine_mass2motif_68.m2m.m2m |
Alkyl aromatic substructure – indicative for aromatic ring with 2-carbon alkyl chain attached i.e. phenylethene fragment |
Resolver: mzspec:MOTIFDB::accession:657069 |
| test_gnps_motif_54.m2m.m2m |
Fragments indicative for ferulic acid based substructure (MzCloud) |
Resolver: mzspec:MOTIFDB::accession:657070 |
| test_urine_mass2motif_181.m2m.m2m |
Methyladenine related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:657071 |
| test_gnps_motif_47.m2m.m2m |
Fragments indicative for histidine (C6H10N3O2) substructure (MzCloud) |
Resolver: mzspec:MOTIFDB::accession:657072 |
| test_urine_mass2motif_153.m2m.m2m |
Histidine related |
Resolver: mzspec:MOTIFDB::accession:657073 |
| test_urine_mass2motif_203.m2m.m2m |
Acylcarnitine related Mass2Motif (mostly) [smaller in degree] |
Resolver: mzspec:MOTIFDB::accession:657074 |
| test_urine_mass2motif_23.m2m.m2m |
Glycine and glycine-C=O related [loss based] Mass2Motif - could contain 'acylglycines' |
Resolver: mzspec:MOTIFDB::accession:657075 |
| test_gnps_motif_3.m2m.m2m |
nitrogen containing substructure [C5H12N] (in beer related to Leucine) |
Resolver: mzspec:MOTIFDB::accession:657076 |
| test_urine_mass2motif_90.m2m.m2m |
N-acetylneuramic acid and hydroxybenzoyl related |
Resolver: mzspec:MOTIFDB::accession:657077 |
| test_urine_mass2motif_102.m2m.m2m |
Unclear what it can be - 128.9533 fragment |
Resolver: mzspec:MOTIFDB::accession:657078 |
| test_urine_mass2motif_50.m2m.m2m |
Unclear what it can be - 80.9479 fragment of at least three related (co-eluting) masses |
Resolver: mzspec:MOTIFDB::accession:657079 |
| test_urine_mass2motif_284.m2m.m2m |
Hypoxanthine related |
Resolver: mzspec:MOTIFDB::accession:657080 |
| test_gnps_motif_21.m2m.m2m |
Fragments indicative for ethylphenol substructure (i.e. resulting from Tyramine – MzCloud) |
Resolver: mzspec:MOTIFDB::accession:657081 |
| test_urine_mass2motif_272.m2m.m2m |
Taurine related (+ 143.1177 fragment?) |
Resolver: mzspec:MOTIFDB::accession:657082 |
| test_urine_mass2motif_83.m2m.m2m |
4-Methoxy-1H-benzimidazole substructure (of Esomeprazole) related Mass2Motif |
Resolver: mzspec:MOTIFDB::accession:657083 |
| test_gnps_motif_170.m2m.m2m |
methoxy-methylaminophenyl substructure |
Resolver: mzspec:MOTIFDB::accession:657084 |