Mercurial > repos > recetox > matchms_formatter
annotate test-data/convert/metadata.csv @ 19:f7718efde4d5 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 19994ff091195ec6c7df791985b2a04ed5aba329
| author | recetox |
|---|---|
| date | Mon, 04 Dec 2023 13:40:45 +0000 |
| parents | f644c5ec88ac |
| children | 34439ffa6a60 |
| rev | line source |
|---|---|
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
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changeset
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1 ionization,inchi,authors,spectrumtype,inchikey,instrument_type,smiles,license,scannumber,comment,ionmode,compound_name,adduct,num_peaks,precursor_mz,peak_comments,instrument,formula,collision_energy,retention_time |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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2 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YASYVMFAVPKPKE-SECBINFHSA-N,LC-ESI-Orbitrap,COP(=O)(N=C(O)C)SC,CC BY-NC,1161,,Positive,Acephate,[M+H]+,16,184.0194,,LC Orbitrap Fusion Tribrid MS,C4H10NO3PS,,1.232997 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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3 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CVXBEEMKQHEXEN-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1cccc2)O,CC BY-NC,2257,,Positive,Carbaryl,[M+H]+,1,202.0863,"{145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H11NO2,,5.259445 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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4 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VEENJGZXVHKXNB-UHFFFAOYSA-N,LC-ESI-Orbitrap,COP(=O)(OC(=CC(=O)N(C)C)C)OC,CC BY-NC,1516,,Positive,Dicrotophos,[M+H]+,5,238.0844,"{112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H16NO5P,,2.025499 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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5 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MCWXGJITAZMZEV-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(CSP(=S)(OC)OC)O,CC BY-NC,1865,,Positive,Dimethoate,[M+H]+,8,230.0072,"{88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C5H12NO3PS2,,2.866696 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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6 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QNBTYORWCCMPQP-UHFFFAOYSA-N,LC-ESI-Orbitrap,COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,CC BY-NC,3852,,Positive,Dimethomorph,[M+H]+,22,388.1316,"{114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H22NO4Cl,,7.060486 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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7 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NNKVPIKMPCQWCG-ZCFIWIBFSA-N,LC-ESI-Orbitrap,COP(=O)(SC)N,CC BY-NC,1009,,Positive,Methamidophos,[M+H]+,4,142.0089,"{109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C2H8NO2PS,,1.153307 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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8 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GEPDYQSQVLXLEU-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC(=O)C=C(OP(=O)(OC)OC)C,CC BY-NC,1924,,Positive,Mevinphos,[M+H]+,4,225.0525,"{99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C7H13O6P,,2.876307 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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9 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PZXOQEXFMJCDPG-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(CSP(=O)(OC)OC)O,CC BY-NC,1246,,Positive,Omethoate,[M+H]+,5,214.0303,"{104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C5H12NO4PS,,1.33423 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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10 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WWJZWCUNLNYYAU-UHFFFAOYSA-N,LC-ESI-Orbitrap,COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC,CC BY-NC,5447,,Positive,Temephos,[M+H]+,44,466.9978,"{124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'}",LC Orbitrap Fusion Tribrid MS,C16H20O6P2S3,,7.736881 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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11 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NFACJZMKEDPNKN-VKHMYHEASA-N,LC-ESI-Orbitrap,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,CC BY-NC,1625,,Positive,Trichlorfon,[M+H]+,4,256.9308,"{97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C4H8O4Cl3P,,2.242985 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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12 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LESVOLZBIFDZGS-ZETCQYMHSA-N,LC-ESI-Orbitrap,CN=C(C(SCCSP(=O)(OC)OC)C)O,CC BY-NC,2002,,Positive,Vamidothion,[M+H]+,3,288.0491,"{118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H18NO4PS2,,2.914602 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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13 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YRRKLBAKDXSTNC-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(ON=CC(S(=O)(=O)C)(C)C)O,CC BY-NC,1209,,Positive,Aldicarb sulfone,[M+H]+,9,223.075,"{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C7H14N2O4S,,1.483623 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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14 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,FYZBOYWSHKHDMT-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,CC BY-NC,4766,,Positive,Benfuracarb,[M+H]+,22,411.1956,"{90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}",LC Orbitrap Fusion Tribrid MS,C20H30N2O5S,,7.163228 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
15 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CTJBHIROCMPUKL-HOITVRGQSA-N,LC-ESI-Orbitrap,CN=C(ON=C(C(S(=O)(=O)C)C)C)O,CC BY-NC,1209,,Positive,Butoxycarboxim,[M+H]+,9,223.075,"{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C7H14N2O4S,,1.483623 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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16 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HAWJXYBZNNRMNO-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C,CC BY-NC,4928,,Positive,Furathiocarb,[M+H]+,49,383.1642,"{87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}",LC Orbitrap Fusion Tribrid MS,C18H26N2O5S,,7.19165 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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17 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RRVIAQKBTUQODI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(N(c1nc2c(s1)cccc2)C)O,CC BY-NC,3333,,Positive,Methabenzthiazuron,[M+H]+,8,222.0702,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H11N3OS,,6.711947 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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18 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HBPDKDSFLXWOAE-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(N(c1nnc(s1)C(C)(C)C)C)O,CC BY-NC,1984,,Positive,Tebuthiuron,[M+H]+,9,229.1121,"{88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H16N4OS,,4.241355 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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19 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HFCYZXMHUIHAQI-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccccc1)Nc1cnns1,CC BY-NC,2185,,Positive,Thidiazuron,[M+H]+,7,221.0497,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H8N4OS,,4.909884 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
20 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HEZNVIYQEUHLNI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCSCc1ccccc1OC(=NC)O,CC BY-NC,2307,,Positive,Ethiofencarb,[M+H]+,6,226.09,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'}",LC Orbitrap Fusion Tribrid MS,C11H15NO2S,,5.074083 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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21 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YFBPRJGDJKVWAH-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cc(C)c(c(c1)C)SC)O,CC BY-NC,2724,,Positive,Methiocarb,[M+H]+,4,226.0899,"{121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15NO2S,,6.352629 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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22 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DUEPRVBVGDRKAG-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1OC(C2)(C)C)O,CC BY-NC,1753,,Positive,Carbofuran,[M+H]+,10,222.1128,"{91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H15NO3,,4.14677 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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23 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IVUXTESCPZUGJC-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,CC BY-NC,4866,,Positive,Chloroxuron,[M+H]+,34,291.09,"{94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H15N2O2Cl,,6.824893 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
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24 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JXCGFZXSOMJFOA-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccc(c(c1)Cl)C)N(C)C,CC BY-NC,2586,,Positive,Chlortoluron,[M+H]+,14,213.0795,"{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H13N2OCl,,5.193264 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
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25 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DQZCVNGCTZLGAQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN(C(=NC1CCCCCCC1)O)C,CC BY-NC,2273,,Positive,Cycluron,[M+H]+,4,199.1809,"{89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H22N2O,,5.00998 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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26 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LNJNFVJKDJYTEU-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOc1cc(ccc1OCC)N=C(OC(C)C)O,CC BY-NC,3582,,Positive,Diethofencarb,[M+H]+,7,268.1547,"{152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H21NO4,,6.124817 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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27 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QQQYTWIFVNKMRW-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O,CC BY-NC,5619,,Positive,Diflubenzuron,[M+H]+,3,311.0396,"{141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H9N2O2ClF2,,6.959446 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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parents:
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28 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C,CC BY-NC,3192,,Positive,Diuron,[M+H]+,8,233.0248,"{123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H10N2OCl2,,5.711479 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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diff
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29 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SDKQRNRRDYRQKY-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccccc1C1OCCO1)O,CC BY-NC,1320,,Positive,Dioxacarb,[M+H]+,6,224.092,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H13NO4,,2.808769 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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30 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XEGGRYVFLWGFHI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1OC(O2)(C)C)O,CC BY-NC,1667,,Positive,Bendiocarb,[M+H]+,4,224.092,"{109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H13NO4,,4.036841 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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31 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DIRFUJHNVNOBMY-VIFPVBQESA-N,LC-ESI-Orbitrap,CCC(c1ccccc1OC(=NC)O)C,CC BY-NC,2735,,Positive,Fenobucarb,[M+H]+,5,208.1339,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H17NO2,,5.279047 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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32 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RYLHNOVXKPXDIP-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O,CC BY-NC,7794,,Positive,Flufenoxuron,[M+H]+,9,489.044,"{140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H11N2O3ClF6,,7.258582 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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33 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RZILCCPWPBTYDO-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1cccc(c1)C(F)(F)F)N(C)C,CC BY-NC,1879,,Positive,Fluometuron,[M+H]+,14,233.0903,"{133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'}",LC Orbitrap Fusion Tribrid MS,C10H11N2OF3,,4.295248 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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parents:
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34 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GPXLRLUVLMHHIK-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccccc1)Nc1ccnc(c1)Cl,CC BY-NC,3521,,Positive,Forchlorfenuron,[M+H]+,6,248.0593,"{93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'}",LC Orbitrap Fusion Tribrid MS,C12H10N3OCl,,6.068144 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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parents:
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35 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RHSUJRQZTQNSLL-JTQLQIEISA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1OC(C2O)(C)C)O,CC BY-NC,1109,,Positive,3-Hydroxycarbofuran,[M+H]+,7,238.1075,"{135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H15NO4,,2.534817 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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36 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VBCVPMMZEGZULK-NRFANRHFSA-N,LC-ESI-Orbitrap,COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,CC BY-NC,7519,,Positive,Indoxacarb,[M+H]+,38,528.0795,"{104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C22H17N3O7ClF3,,7.23968 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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37 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NWUWYYSKZYIQAE-WMCAAGNKSA-N,LC-ESI-Orbitrap,CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C,CC BY-NC,3798,,Positive,Iprovalicarb,[M+H]+,9,321.218,"{116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H28N2O3,,6.291288 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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38 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PUIYMUZLKQOUOZ-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C(N(C)C)Nc1ccc(cc1)C(C)C,CC BY-NC,2221,,Positive,Isoproturon,[M+H]+,27,207.1494,"{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H18N2O,,4.953308 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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39 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XKJMBINCVNINCA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C,CC BY-NC,3991,,Positive,Linuron,[M+H]+,17,249.0202,"{123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H10N2O2Cl2,,6.428301 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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40 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WLFDQEVORAMCIM-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON(C(=O)Nc1ccc(cc1)Br)C,CC BY-NC,2948,,Positive,Metobromuron,[M+H]+,15,259.0081,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H11N2O2Br,,5.555997 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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41 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LKJPSUCKSLORMF-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON(C(=O)Nc1ccc(cc1)Cl)C,CC BY-NC,2345,,Positive,Monolinuron,[M+H]+,16,215.0587,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H11N2O2Cl,,5.086284 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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42 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HJUFTIJOISQSKQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O,CC BY-NC,6056,,Positive,Fenoxycarb,[M+H]+,4,302.1392,"{88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H19NO4,,7.007411 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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43 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XXOYNJXVWVNOOJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN(C(=Nc1ccccc1)O)C,CC BY-NC,1173,,Positive,Fenuron,[M+H]+,8,165.1026,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H12N2O,,2.603287 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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44 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QBSJMKIUCUGGNG-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccccc1C(C)C)O,CC BY-NC,2001,,Positive,Isoprocarb,[M+H]+,4,194.1181,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15NO2,,4.552796 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
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45 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HZRSNVGNWUDEFX-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,CC BY-NC,8910,,Positive,Pyraclostrobin,[M+H]+,11,388.107,"{162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C19H18N3O4Cl,,7.421628 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
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46 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JXVIIQLNUPXOII-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1CCCCC1NC(=Nc1ccccc1)O,CC BY-NC,3358,,Positive,Siduron_1,[M+H]+,8,233.1652,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H20N2O,,5.922128 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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47 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JXVIIQLNUPXOII-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1CCCCC1NC(=Nc1ccccc1)O,CC BY-NC,3451,,Positive,Siduron_2,[M+H]+,8,233.1654,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H20N2O,,6.048454 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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48 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QHTQREMOGMZHJV-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN(C(=O)SCc1ccc(cc1)Cl)CC,CC BY-NC,6489,,Positive,Thiobencarb,[M+H]+,3,258.0717,"{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H16NOClS,,7.094566 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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49 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XAIPTRIXGHTTNT-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F,CC BY-NC,5946,,Positive,Triflumuron,[M+H]+,7,359.0412,"{113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H10N2O3ClF3,,6.978649 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
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50 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VXPLXMJHHKHSOA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(OC(=Nc1ccccc1)O)C,CC BY-NC,3629,,Positive,Propham,[M+H]+,13,180.1022,"{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'}",LC Orbitrap Fusion Tribrid MS,C10H13NO2,,6.134321 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
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51 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ISRUGXGCCGIOQO-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccccc1OC(C)C)O,CC BY-NC,1562,,Positive,Propoxur,[M+H]+,6,210.1129,"{93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15NO3,,3.894733 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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parents:
diff
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52 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CCGPUGMWYLICGL-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C,CC BY-NC,4942,,Positive,Neburon,[M+H]+,12,275.0721,"{114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H16N2OCl2,,6.834164 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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53 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YFGYUFNIOHWBOB-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,CC BY-NC,1410,,Positive,Pirimicarb,[M+H]+,16,239.1508,"{85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'}",LC Orbitrap Fusion Tribrid MS,C11H18N4O2,,2.886323 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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54 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DTAPQAJKAFRNJB-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cc(C)cc(c1)C(C)C)O,CC BY-NC,3089,,Positive,Promecarb,[M+H]+,3,208.1339,"{109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H17NO2,,5.65392 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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55 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RQVYBGPQFYCBGX-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2984,,Positive,Ametryn,[M+H]+,15,228.1282,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H17N5S,,4.38309 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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parents:
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changeset
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56 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WFDXOXNFNRHQEC-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,CC BY-NC,7002,,Positive,Azoxystrobin,[M+H]+,46,404.1249,"{120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'}",LC Orbitrap Fusion Tribrid MS,C22H17N3O5,,6.9269 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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57 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CJPQIRJHIZUAQP-INIZCTEOSA-N,LC-ESI-Orbitrap,COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,CC BY-NC,7850,,Positive,Benalaxyl,[M+H]+,8,326.1756,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H23NO3,,7.079875 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
58 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WYEMLYFITZORAB-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O,CC BY-NC,6328,,Positive,Boscalid,[M+H]+,27,343.0408,"{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H12N2OCl2,,6.811709 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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59 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,AMRQXHFXNZFDCH-VIFPVBQESA-N,LC-ESI-Orbitrap,CCN=C(C(OC(=Nc1ccccc1)O)C)O,CC BY-NC,2756,,Positive,Carbetamide,[M+H]+,12,237.1238,"{85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H16N2O3,,3.923062 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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60 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MLKCGVHIFJBRCD-JTQLQIEISA-N,LC-ESI-Orbitrap,CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,CC BY-NC,6914,,Positive,Carfentrazone ethyl,[M+H]+,75,412.045,"{87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H14N3O3Cl2F3,,6.898515 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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61 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PSOVNZZNOMJUBI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O,CC BY-NC,5260,,Positive,Chlorantraniliprole,[M+H]+,4,481.9785,"{283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H14N5O2BrCl2,,6.589343 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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62 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UXADOQPNKNTIHB-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,CC BY-NC,9818,,Positive,Clofentezine,[M+H]+,5,303.0207,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H8N4Cl2,,7.397017 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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63 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HAORKNGNJCEJBX-UHFFFAOYSA-N,LC-ESI-Orbitrap,Cc1nc(Nc2ccccc2)nc(c1)C1CC1,CC BY-NC,5584,,Positive,Cyprodinil,[M+H]+,68,226.1346,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H15N3,,6.669806 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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64 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LVQDKIWDGQRHTE-UHFFFAOYSA-N,LC-ESI-Orbitrap,N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1,CC BY-NC,614,,Positive,Cyromazine_1,[M+H]+,9,167.1043,"{85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C6H10N6,,0.7250975 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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65 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LVQDKIWDGQRHTE-UHFFFAOYSA-N,LC-ESI-Orbitrap,N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1,CC BY-NC,946,,Positive,Cyromazine_2,[M+H]+,12,167.1043,"{108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C6H10N6,,1.057777 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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66 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WXUZAHCNPWONDH-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O,CC BY-NC,7508,,Positive,Dimoxystrobin,[M+H]+,25,327.1716,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'}",LC Orbitrap Fusion Tribrid MS,C19H22N2O3,,7.042906 |
|
f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
67 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DMYHGDXADUDKCQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,CC BY-NC,11226,,Positive,Fenazaquin,[M+H]+,14,307.1813,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H22N2O,,7.977267 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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68 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VDLGAVXLJYLFDH-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1,CC BY-NC,5614,,Positive,Fenhexamid,[M+H]+,6,302.0717,"{95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H17NO2Cl2,,6.679342 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
69 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YYJNOYZRYGDPNH-UHFFFAOYSA-N,LC-ESI-Orbitrap,Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,CC BY-NC,10879,,Positive,Fenpyroximate,[M+H]+,90,422.2081,"{91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'}",LC Orbitrap Fusion Tribrid MS,C24H27N3O4,,7.825895 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
70 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RLQJEEJISHYWON-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#CCN=C(c1cnccc1C(F)(F)F)O,CC BY-NC,1609,,Positive,Flonicamid,[M+H]+,22,230.054,"{98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H6N3OF3,,1.603478 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
71 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UFEODZBUAFNAEU-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1,CC BY-NC,7721,,Positive,Fluoxastrobin,[M+H]+,85,459.0882,"{90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H16N4O5ClF,,7.061409 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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parents:
diff
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72 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PTCGDEVVHUXTMP-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C,CC BY-NC,3979,,Positive,Flutolanil,[M+H]+,12,324.1214,"{111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H16NO2F3,,6.193638 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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73 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CIEXPHRYOLIQQD-ZDUSSCGKSA-N,LC-ESI-Orbitrap,COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C,CC BY-NC,3970,,Positive,Furalaxyl,[M+H]+,1,302.1392,"{95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H19NO4,,6.193638 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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74 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PZBPKYOVPCNPJY-AWEZNQCLSA-N,LC-ESI-Orbitrap,C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,CC BY-NC,2732,,Positive,Imazalil,[M+H]+,17,297.0566,"{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H14N2OCl2,,3.913752 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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75 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YWTYJOPNNQFBPC-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl,CC BY-NC,2109,,Positive,Imidacloprid,[M+H]+,36,256.0602,"{99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H10N5O2Cl,,3.079668 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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76 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,KWLVWJPJKJMCSH-JOCHJYFZSA-N,LC-ESI-Orbitrap,C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O,CC BY-NC,7168,,Positive,Mandipropamid,[M+H]+,5,412.1314,"{204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C23H22NO4Cl,,6.964275 |
|
f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
77 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CIFWZNRJIBNXRE-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC#Cc1nc(Nc2ccccc2)nc(c1)C,CC BY-NC,7089,,Positive,Mepanipyrim,[M+H]+,102,224.1185,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H13N3,,6.936112 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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78 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YKBZOVFACRVRJN-ZCFIWIBFSA-N,LC-ESI-Orbitrap,CN=C(NN(=O)=O)NCC1COCC1,CC BY-NC,1471,,Positive,Dinotefuran,[M+H]+,13,203.1141,"{100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C7H14N4O3,,1.502809 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
79 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MIFOMMKAVSCNKQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F,CC BY-NC,8648,,Positive,Metaflumizone,[M+H]+,33,507.1251,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C24H16N4O2F6,,7.19479 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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80 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZQEIXNIJLIKNTD-LBPRGKRZSA-N,LC-ESI-Orbitrap,COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,CC BY-NC,3592,,Positive,Metalaxyl,[M+H]+,24,280.1547,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H21NO4,,5.550616 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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81 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HZJKXKUJVSEEFU-HNNXBMFYSA-N,LC-ESI-Orbitrap,CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,CC BY-NC,4181,,Positive,Myclobutanil,[M+H]+,18,289.1221,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H17N4Cl,,6.259462 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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82 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UWVQIROCRJWDKL-UHFFFAOYSA-N,LC-ESI-Orbitrap,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,CC BY-NC,3029,,Positive,Oxadixyl,[M+H]+,7,279.1344,"{102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H18N2O4,,4.402048 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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83 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,TVLSRXXIMLFWEO-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,CC BY-NC,7968,,Positive,Prochloraz,[M+H]+,3,376.0388,"{265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H16N3O2Cl3,,7.089308 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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84 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ISEUFVQQFVOBCY-UHFFFAOYSA-N,LC-ESI-Orbitrap,COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2214,,Positive,Prometon_1,[M+H]+,16,226.1667,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.185351 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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85 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ISEUFVQQFVOBCY-UHFFFAOYSA-N,LC-ESI-Orbitrap,COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2376,,Positive,Prometon_2,[M+H]+,22,226.1663,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.288845 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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86 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QHMTXANCGGJZRX-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1=NN=C(N(C1)N=Cc1cccnc1)O,CC BY-NC,1328,,Positive,Pymetrozine,[M+H]+,2,218.1044,"{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H11N5O,,1.373368 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
87 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YPCALTGLHFLNGA-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccccc1)C1=C(C)OCCC1,CC BY-NC,3243,,Positive,Pyracarbolid,[M+H]+,8,218.1182,"{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'}",LC Orbitrap Fusion Tribrid MS,C13H15NO2,,4.72542 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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88 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZLIBICFPKPWGIZ-UHFFFAOYSA-N,LC-ESI-Orbitrap,Cc1cc(C)nc(n1)Nc1ccccc1,CC BY-NC,3684,,Positive,Pyrimethanil,[M+H]+,43,200.1186,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H13N3,,5.598423 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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89 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NHDHVHZZCFYRSB-INIZCTEOSA-N,LC-ESI-Orbitrap,CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,CC BY-NC,10159,,Positive,Pyriproxyfen,[M+H]+,21,322.1441,"{91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H19NO3,,7.483148 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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90 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BCTQJXQXJVLSIG-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C,CC BY-NC,5448,,Positive,Mepronil,[M+H]+,8,270.1492,"{91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H19NO2,,6.63015 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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91 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PUYXTUJWRLOUCW-PQUAAJSLSA-N,LC-ESI-Orbitrap,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,CC BY-NC,3190,,Positive,Spiroxamine_2,[M+H]+,4,298.2747,"{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H35NO2,,4.628222 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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92 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZZYSLNWGKKDOML-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,CC BY-NC,8797,,Positive,Tebufenpyrad,[M+H]+,17,334.1692,"{90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H24N3OCl,,7.223254 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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93 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BCQMBFHBDZVHKU-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc([nH]c(n1)OC)NC(C)(C)C,CC BY-NC,2214,,Positive,Terbumeton_1,[M+H]+,16,226.1667,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.185351 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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94 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BCQMBFHBDZVHKU-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc([nH]c(n1)OC)NC(C)(C)C,CC BY-NC,2376,,Positive,Terbumeton_2,[M+H]+,22,226.1663,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.288845 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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95 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WURBVZBTWMNKQT-ZDUSSCGKSA-N,LC-ESI-Orbitrap,O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,CC BY-NC,4753,,Positive,Triadimefon,[M+H]+,34,294.101,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'}",LC Orbitrap Fusion Tribrid MS,C14H16N3O2Cl,,6.495691 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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96 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ONCZDRURRATYFI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,CC BY-NC,8085,,Positive,Trifloxystrobin,[M+H]+,20,409.1378,"{89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H19N2O4F3,,7.117416 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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97 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SOUGWDPPRBKJEX-AWEZNQCLSA-N,LC-ESI-Orbitrap,CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C,CC BY-NC,7511,,Positive,Zoxamide,[M+H]+,7,336.0327,"{122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H16Cl3NO2,,7.042906 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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98 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WRPIRSINYZBGPK-UHFFFAOYSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,CC BY-NC,10658,,Positive,Quinoxyfen,[M+H]+,28,308.0046,"{113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H8NOCl2F,,7.693292 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
99 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JUVIOZPCNVVQFO-NDXORKPFSA-N,LC-ESI-Orbitrap,COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,CC BY-NC,10564,,Positive,Rotenone,[M+H]+,118,395.1498,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C23H22O6,,7.674882 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
100 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZJMZZNVGNSWOOM-ZETCQYMHSA-N,LC-ESI-Orbitrap,CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1,CC BY-NC,2214,,Positive,Secbumeton_1,[M+H]+,16,226.1667,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.185351 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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101 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZJMZZNVGNSWOOM-ZETCQYMHSA-N,LC-ESI-Orbitrap,CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1,CC BY-NC,2376,,Positive,Secbumeton_2,[M+H]+,22,226.1663,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.288845 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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102 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PUYXTUJWRLOUCW-PQUAAJSLSA-N,LC-ESI-Orbitrap,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,CC BY-NC,3100,,Positive,Spiroxamine_1,[M+H]+,4,298.2746,"{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H35NO2,,4.508498 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
103 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UELITFHSCLAHKR-UHFFFAOYSA-N,LC-ESI-Orbitrap,CSC(=O)c1cccc2c1snn2,CC BY-NC,6504,,Positive,Acibenzolar-S-methyl,[M+H]+,19,210.9997,"{90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H6N2OS2,,7.209623 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
104 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DSKJPMWIHSOYEA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C,CC BY-NC,3267,,Positive,Bupirimate,[M+H]+,55,317.1649,"{86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H24N4O3S,,6.076324 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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105 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PRLVTUNWOQKEAI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,CC BY-NC,5627,,Positive,Buprofezin,[M+H]+,7,306.1638,"{86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H23N3OS,,7.028851 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
106 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GYSSRZJIHXQEHQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccccc1)C1=C(C)OCCS1,CC BY-NC,2650,,Positive,Carboxin,[M+H]+,21,236.0745,"{86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H13NO2S,,5.514598 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
107 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SILSDTWXNBZOGF-KUZBFYBWSA-N,LC-ESI-Orbitrap,CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,CC BY-NC,4128,,Positive,Clethodim_1,[M+H]+,93,360.1401,"{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H26NO3ClS,,6.687163 |
|
f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
108 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SILSDTWXNBZOGF-KUZBFYBWSA-N,LC-ESI-Orbitrap,CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,CC BY-NC,7016,,Positive,Clethodim_2,[M+H]+,68,360.1401,"{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H26NO3ClS,,7.277172 |
|
f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
109 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PGOOBECODWQEAB-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(NN(=O)=O)NCc1cnc(s1)Cl,CC BY-NC,1358,,Positive,Clothianidin,[M+H]+,12,250.0162,"{113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C6H8N5O2ClS,,2.767634 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
110 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YXKMMRDKEKCERS-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl,CC BY-NC,4651,,Positive,Cyazofamid,[M+H]+,14,325.0526,"{108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H13N4O2ClS,,6.824718 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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111 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,FNELVJVBIYMIMC-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,CC BY-NC,2873,,Positive,Ethiprole,[M+H]+,11,396.991,"{212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'}",LC Orbitrap Fusion Tribrid MS,C13H9N4OCl2F3S,,5.828761 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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112 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IRCMYGHHKLLGHV-GFCCVEGCSA-N,LC-ESI-Orbitrap,CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,CC BY-NC,3176,,Positive,Ethofumesate,[M+H]+,10,287.0957,"{121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H18O5S,,6.01901 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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113 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LMVPQMGRYSRMIW-KRWDZBQOSA-N,LC-ESI-Orbitrap,CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,CC BY-NC,4022,,Positive,Fenamidone,[M+H]+,23,312.1172,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'}",LC Orbitrap Fusion Tribrid MS,C17H17N3OS,,6.626915 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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114 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZOCSXAVNDGMNBV-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,CC BY-NC,3428,,Positive,Fipronil,[M+H]+,44,436.9474,"{85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H4N4OCl2F6S,,6.367518 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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115 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IANUJLZYFUDJIH-UHFFFAOYSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,CC BY-NC,3663,,Positive,Flufenacet,[M+H]+,5,364.0744,"{124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H13N3O2F4S,,6.476889 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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116 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XGWIJUOSCAQSSV-XHDPSFHLSA-N,LC-ESI-Orbitrap,CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O,CC BY-NC,7986,,Positive,Hexythiazox,[M+H]+,18,353.1096,"{115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H21N2O2ClS,,7.46046 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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117 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XIGAUIHYSDTJHW-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2,CC BY-NC,6090,,Positive,Mefenacet,[M+H]+,10,299.0857,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H14N2O2S,,7.143147 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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118 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,KPUREKXXPHOJQT-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C,CC BY-NC,1880,,Positive,Mesotrione,[M+H]+,21,340.0492,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H13NO7S,,4.438974 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
119 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DDUIUBPJPOKOMV-UHFFFAOYSA-N,LC-ESI-Orbitrap,COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2365,,Positive,Methoprotryne,[M+H]+,15,272.1545,"{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H21N5OS,,4.953537 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
120 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,FOXFZRUHNHCZPX-UHFFFAOYSA-N,LC-ESI-Orbitrap,CSc1nnc(c(=O)n1N)C(C)(C)C,CC BY-NC,1932,,Positive,Metribuzin,[M+H]+,62,215.0965,"{85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H14N4OS,,4.458099 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
121 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,AAEVYOVXGOFMJO-UHFFFAOYSA-N,LC-ESI-Orbitrap,CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2407,,Positive,Prometryne,[M+H]+,15,242.1439,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5S,,4.990861 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
122 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DWFZBUWUXWZWKD-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,CC BY-NC,8415,,Positive,Pyridaben,[M+H]+,3,365.1459,"{147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C19H25N2OClS,,7.556859 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
123 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MGLWZSOBALDPEK-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc(SC)[nH]c(=NCC)[nH]1,CC BY-NC,1608,,Positive,Simetryn,[M+H]+,12,214.1124,"{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H15N5S,,3.75983 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
124 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,OORLZFUTLGXMEF-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,CC BY-NC,2110,,Positive,Sulfentrazone,[M+H]+,48,386.99,"{92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H10N4O3Cl2F2S,,4.825635 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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125 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IROINLKCQGIITA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc([nH]c(n1)SC)NC(C)(C)C,CC BY-NC,2407,,Positive,Terbutryn,[M+H]+,15,242.1439,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5S,,4.990861 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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126 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WJCNZQLZVWNLKY-UHFFFAOYSA-N,LC-ESI-Orbitrap,c1scc(n1)c1nc2c([nH]1)cccc2,CC BY-NC,1232,,Positive,Thiabendazole,[M+H]+,7,202.0437,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H7N3S,,2.44406 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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127 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HOKKPVIRMVDYPB-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#CN=C1SCCN1Cc1ccc(nc1)Cl,CC BY-NC,1685,,Positive,Thiacloprid,[M+H]+,6,253.0315,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H9N4ClS,,4.159843 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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128 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NWWZPOKUUAIXIW-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl,CC BY-NC,1108,,Positive,Thiamethoxam,[M+H]+,10,292.0273,"{131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H10N5O3ClS,,2.35524 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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129 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DQJCHOQLCLEDLL-UHFFFAOYSA-N,LC-ESI-Orbitrap,Cc1cccc2c1n1cnnc1s2,CC BY-NC,2638,,Positive,Tricyclazole,[M+H]+,10,190.0439,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H7N3S,,5.514598 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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130 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NHOWDZOIZKMVAI-KRWDZBQOSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,CC BY-NC,2801,,Positive,Fenarimol,[M+H]+,60,331.0412,"{129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H12N2OCl2,,6.876775 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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parents:
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131 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RQDJADAKIFFEKQ-IBGZPJMESA-N,LC-ESI-Orbitrap,N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,CC BY-NC,3202,,Positive,Fenbuconazole,[M+H]+,9,337.1223,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'}",LC Orbitrap Fusion Tribrid MS,C19H17N4Cl,,7.045859 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
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132 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IJJVMEJXYNJXOJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,CC BY-NC,3422,,Positive,Fluquinconazole,[M+H]+,22,376.0173,"{108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H8N5OCl2F,,7.093534 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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133 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JWUCHKBSVLQQCO-INIZCTEOSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,CC BY-NC,1408,,Positive,Flutriafol,[M+H]+,11,302.1111,"{109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H13N3OF2,,5.240544 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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parents:
diff
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134 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UYJUZNLFJAWNEZ-UHFFFAOYSA-N,LC-ESI-Orbitrap,c1coc(c1)c1nc2c([nH]1)cccc2,CC BY-NC,1202,,Positive,Fuberidazole,[M+H]+,15,185.0715,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H8N2O,,2.456748 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
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135 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UFNOUKDBUJZYDE-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,CC BY-NC,1619,,Positive,Cyproconazole_1,[M+H]+,4,292.122,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}",LC Orbitrap Fusion Tribrid MS,C15H18N3OCl,,6.138374 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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136 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UFNOUKDBUJZYDE-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,CC BY-NC,1786,,Positive,Cyproconazole_2,[M+H]+,4,292.1225,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}",LC Orbitrap Fusion Tribrid MS,C15H18N3OCl,,6.36811 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
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137 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,URDNHJIVMYZFRT-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1,CC BY-NC,2657,,Positive,Diclobutrazol,[M+H]+,11,328.0983,"{122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}",LC Orbitrap Fusion Tribrid MS,C15H19N3OCl2,,6.830443 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
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138 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BQYJATMQXGBDHF-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,CC BY-NC,4342,,Positive,Difenoconazole,[M+H]+,13,406.0727,"{129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C19H17N3O3Cl2,,7.351549 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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139 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,FBOUIAKEJMZPQG-CQSZACIVSA-N,LC-ESI-Orbitrap,Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,CC BY-NC,3119,,Positive,Diniconazole,[M+H]+,52,326.0832,"{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H17N3OCl2,,6.999194 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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140 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZMYFCFLJBGAQRS-IAGOWNOFSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,CC BY-NC,3124,,Positive,Epoxiconazole,[M+H]+,12,330.0806,"{91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H13N3OClF,,6.999194 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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141 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DWRKFAJEBUWTQM-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,CC BY-NC,2581,,Positive,Etaconazole,[M+H]+,10,328.0626,"{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}",LC Orbitrap Fusion Tribrid MS,C14H15N3O2Cl2,,6.802904 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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142 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BBXXLROWFHWFQY-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCCc1c(O)nc(=NCC)[nH]c1C,CC BY-NC,1043,,Positive,Ethirimol,[M+H]+,32,210.1608,"{93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H19N3O,,2.246086 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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143 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,STMIIPIFODONDC-AWEZNQCLSA-N,LC-ESI-Orbitrap,CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,CC BY-NC,2543,,Positive,Hexaconazole,[M+H]+,16,314.0833,"{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H17N3OCl2,,6.793731 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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144 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QTYCMDBMOLSEAM-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,CC BY-NC,3476,,Positive,Ipconazole,[M+H]+,18,334.1694,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H24N3OCl,,7.112235 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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145 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XWPZUHJBOLQNMN-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,CC BY-NC,3161,,Positive,Metconazole,[M+H]+,13,320.1538,"{95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H22N3OCl,,7.017605 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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146 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SAPGTCDSBGMXCD-KRWDZBQOSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,CC BY-NC,1883,,Positive,Nuarimol,[M+H]+,59,315.0705,"{113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H12N2OClF,,6.452959 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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147 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RMOGWMIKYWRTKW-UONOGXRCSA-N,LC-ESI-Orbitrap,OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,CC BY-NC,1764,,Positive,Paclobutrazol,[M+H]+,22,294.1362,"{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'}",LC Orbitrap Fusion Tribrid MS,C15H20N3OCl,,6.358851 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
148 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WKBPZYKAUNRMKP-JTQLQIEISA-N,LC-ESI-Orbitrap,CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,CC BY-NC,2459,,Positive,Penconazole,[M+H]+,5,284.0724,"{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H15N3Cl2,,6.747501 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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149 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,STJLVHWMYQXCPB-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,CC BY-NC,3131,,Positive,Propiconazole,[M+H]+,5,342.0777,"{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H17N3O2Cl2,,6.999194 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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150 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PXMNMQRDXWABCY-INIZCTEOSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,CC BY-NC,2993,,Positive,Tebuconazole,[M+H]+,15,308.1532,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'}",LC Orbitrap Fusion Tribrid MS,C16H22N3OCl,,6.933391 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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151 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LQDARGUHUSPFNL-QMMMGPOBSA-N,LC-ESI-Orbitrap,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,CC BY-NC,1845,,Positive,Tetraconazole,[M+H]+,6,372.0302,"{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H11N3OCl2F4,,6.434036 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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152 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HSMVPDGQOIQYSR-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,CC BY-NC,2640,,Positive,Triflumizole,[M+H]+,2,346.094,"{278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H15N3OClF3,,6.821252 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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153 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PPDBOQMNKNNODG-QGZVFWFLSA-N,LC-ESI-Orbitrap,OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,CC BY-NC,2549,,Positive,Triticonazole,[M+H]+,59,318.1369,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H20N3OCl,,6.793731 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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154 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,KWVYSEWJJXXTEZ-GDMNSMANSA-N,LC-ESI-Orbitrap,CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C,CC BY-NC,3229,,Positive,Spinetoram L,[M+H]+,21,760.5021,"{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C43H69NO10,,6.970665 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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155 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GCKZANITAMOIAR-XWVCPFKXSA-N,LC-ESI-Orbitrap,CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,CC BY-NC,3373,,Positive,Emamectin benzoate,[M+H]+,11,886.5328,"{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C49H75NO13,,6.999389 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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156 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RYAUSSKQMZRMAI-ALOPSCKCSA-N,LC-ESI-Orbitrap,CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,CC BY-NC,1283,,Positive,Fenpropimorph,[M+H]+,14,304.2642,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H33NO,,4.613603 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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157 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DTDSAWVUFPGDMX-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,CC BY-NC,4501,,Positive,Spirodiclofen,[M+H]+,3,411.1127,"{313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H24O4Cl2,,7.279784 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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158 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SRJQTHAZUNRMPR-SFGMUSMWSA-N,LC-ESI-Orbitrap,CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,CC BY-NC,2899,,Positive,Spinosad,[M+H]+,24,732.4695,"{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C41H65NO10,,6.884336 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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159 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CLSVJBIHYWPGQY-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C,CC BY-NC,1978,,Positive,Spirotetramat,[M+H]+,25,374.1972,"{117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H27NO5,,6.637813 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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160 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GOENIMGKWNZVDA-RWGFPKGXSA-N,LC-ESI-Orbitrap,CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C,CC BY-NC,2785,,Positive,Spinetoram J,[M+H]+,19,748.4996,"{87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C42H69NO10,,6.875065 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
161 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IQVNEKKDSLOHHK-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,CC BY-NC,1646,,Positive,Hydramethylnon,[M+H]+,48,495.1986,"{86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'}",LC Orbitrap Fusion Tribrid MS,C25H24N4F6,,6.67979 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
162 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccc(c(c1)C)N(C)C)O,CC BY-NC,742,,Positive,Aminocarb_1,[M+H]+,5,209.129,"{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H16N2O2,,0.8035756 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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163 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccc(c(c1)C)N(C)C)O,CC BY-NC,1198,,Positive,Aminocarb_2,[M+H]+,5,209.129,"{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H16N2O2,,1.13997 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
|
164 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WZZLDXDUQPOXNW-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCOC(=NCCCN(C)C)O,CC BY-NC,687,,Positive,Propamocarb_1,[M+H]+,2,189.1603,"{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H20N2O2,,0.7535679 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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165 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WZZLDXDUQPOXNW-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCOC(=NCCCN(C)C)O,CC BY-NC,1108,,Positive,Propamocarb_2,[M+H]+,2,189.1603,"{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H20N2O2,,1.081971 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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166 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MYPKGPZHHQEODQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc(c1)N=CN(C)C)O,CC BY-NC,711,,Positive,Formetanate_1,[M+H]+,13,222.1239,"{93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15N3O2,,0.7730471 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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167 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MYPKGPZHHQEODQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc(c1)N=CN(C)C)O,CC BY-NC,1161,,Positive,Formetanate_2,[M+H]+,15,222.1239,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15N3O2,,1.13043 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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168 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YNEVBPNZHBAYOA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O,CC BY-NC,1328,,Positive,Mexacarbate,[M+H]+,5,223.1443,"{134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H18N2O2,,1.682191 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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169 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,OGYFATSSENRIKG-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1,CC BY-NC,3999,,Positive,Monceren,[M+H]+,5,329.1426,"{89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C19H21N2OCl,,7.14553 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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170 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WZJZMXBKUWKXTQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O,CC BY-NC,2271,,Positive,Desmedipham,[M+H]+,3,301.1192,"{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H16N2O4,,6.430396 |
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f644c5ec88ac
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58
recetox
parents:
diff
changeset
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171 ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IDOWTHOLJBTAFI-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O,CC BY-NC,2458,,Positive,Phenmedipham,[M+H]+,2,301.1185,"{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H16N2O4,,6.570995 |