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Changeset 16:206ba7b3017a (2024-04-16)

Previous changeset 15:1f063ff015b9 (2024-03-13) Next changeset 17:fb09ed49c70e (2024-04-22)

Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d

added:
test-data/convert/metadata.tsv

removed:
test-data/convert/metadata.csv

diff -r 1f063ff015b9 -r 206ba7b3017a test-data/convert/metadata.csv
--- a/test-data/convert/metadata.csv Wed Mar 13 10:19:35 2024 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b'@@ -1,171 +0,0 @@\n-peak_comments,inchikey,precursor_mz,num_peaks,authors,compound_name,retention_time,formula,instrument_type,ionmode,scannumber,smiles,instrument,spectrumtype,ionization,adduct,license\r\n-,YASYVMFAVPKPKE-SECBINFHSA-N,184.0194,16,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Acephate,1.232997,C4H10NO3PS,LC-ESI-Orbitrap,positive,1161,COP(=O)(N=C(O)C)SC,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n-"{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\'}",CVXBEEMKQHEXEN-UHFFFAOYSA-N,202.0863,1,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carbaryl,5.259445,C12H11NO2,LC-ESI-Orbitrap,positive,2257,CN=C(Oc1cccc2c1cccc2)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n-"{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\'}",VEENJGZXVHKXNB-UHFFFAOYSA-N,238.0844,5,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dicrotophos,2.025499,C8H16NO5P,LC-ESI-Orbitrap,positive,1516,COP(=O)(OC(=CC(=O)N(C)C)C)OC,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n-"{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\'}",MCWXGJITAZMZEV-UHFFFAOYSA-N,230.0072,8,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimethoate,2.866696,C5H12NO3PS2,LC-ESI-Orbitrap,positive,1865,CN=C(CSP(=S)(OC)OC)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n-"{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, Annotati'..b'ical 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\'}",MYPKGPZHHQEODQ-UHFFFAOYSA-N,222.1239,15,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Formetanate_2,1.13043,C11H15N3O2,LC-ESI-Orbitrap,positive,1161,CN=C(Oc1cccc(c1)N=CN(C)C)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n-"{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\'}",YNEVBPNZHBAYOA-UHFFFAOYSA-N,223.1443,5,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mexacarbate,1.682191,C12H18N2O2,LC-ESI-Orbitrap,positive,1328,CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n-"{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\'}",OGYFATSSENRIKG-UHFFFAOYSA-N,329.1426,5,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Monceren,7.14553,C19H21N2OCl,LC-ESI-Orbitrap,positive,3999,Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n-"{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\'}",WZJZMXBKUWKXTQ-UHFFFAOYSA-N,301.1192,3,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Desmedipham,6.430396,C16H16N2O4,LC-ESI-Orbitrap,positive,2271,CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n-"{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\'}",IDOWTHOLJBTAFI-UHFFFAOYSA-N,301.1185,2,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Phenmedipham,6.570995,C16H16N2O4,LC-ESI-Orbitrap,positive,2458,COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n'

diff -r 1f063ff015b9 -r 206ba7b3017a test-data/convert/metadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/metadata.tsv Tue Apr 16 11:23:03 2024 +0000

[

b"@@ -0,0 +1,171 @@\n+scannumber\tlicense\tadduct\tprecursor_mz\tpeak_comments\tspectrumtype\tinstrument\tsmiles\tformula\tauthors\tnum_peaks\tionmode\tcompound_name\tinstrument_type\tretention_time\tionization\tinchikey\n+1161\tCC BY-NC\t[M+H]+\t184.0194\t\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCOP(=O)(N=C(O)C)SC\tC4H10NO3PS\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t16\tpositive\tAcephate\tLC-ESI-Orbitrap\t1.232997\tESI+\tYASYVMFAVPKPKE-SECBINFHSA-N\n+2257\tCC BY-NC\t[M+H]+\t202.0863\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCN=C(Oc1cccc2c1cccc2)O\tC12H11NO2\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t1\tpositive\tCarbaryl\tLC-ESI-Orbitrap\t5.259445\tESI+\tCVXBEEMKQHEXEN-UHFFFAOYSA-N\n+1516\tCC BY-NC\t[M+H]+\t238.0844\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCOP(=O)(OC(=CC(=O)N(C)C)C)OC\tC8H16NO5P\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t5\tpositive\tDicrotophos\tLC-ESI-Orbitrap\t2.025499\tESI+\tVEENJGZXVHKXNB-UHFFFAOYSA-N\n+1865\tCC BY-NC\t[M+H]+\t230.0072\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCN=C(CSP(=S)(OC)OC)O\tC5H12NO3PS2\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t8\tpositive\tDimethoate\tLC-ESI-Orbitrap\t2.866696\tESI+\tMCWXGJITAZMZEV-UHFFFAOYSA-N\n+3852\tCC BY-NC\t[M+H]+\t388.1316\t{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"..b"ass 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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCN=C(Oc1cccc(c1)N=CN(C)C)O\tC11H15N3O2\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t15\tpositive\tFormetanate_2\tLC-ESI-Orbitrap\t1.13043\tESI+\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\n+1328\tCC BY-NC\t[M+H]+\t223.1443\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCN=C(Oc1cc(C)c(c(c1)C)N(C)C)O\tC12H18N2O2\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t5\tpositive\tMexacarbate\tLC-ESI-Orbitrap\t1.682191\tESI+\tYNEVBPNZHBAYOA-UHFFFAOYSA-N\n+3999\tCC BY-NC\t[M+H]+\t329.1426\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tClc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1\tC19H21N2OCl\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t5\tpositive\tMonceren\tLC-ESI-Orbitrap\t7.14553\tESI+\tOGYFATSSENRIKG-UHFFFAOYSA-N\n+2271\tCC BY-NC\t[M+H]+\t301.1192\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O\tC16H16N2O4\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t3\tpositive\tDesmedipham\tLC-ESI-Orbitrap\t6.430396\tESI+\tWZJZMXBKUWKXTQ-UHFFFAOYSA-N\n+2458\tCC BY-NC\t[M+H]+\t301.1185\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCOC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O\tC16H16N2O4\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t2\tpositive\tPhenmedipham\tLC-ESI-Orbitrap\t6.570995\tESI+\tIDOWTHOLJBTAFI-UHFFFAOYSA-N\n"