[
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C4H10NO3PS",
    "inchi": "",
    "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Acephate",
    "num_peaks": "16",
    "precursormz": "184.0194",
    "precursortype": "[M+H]+",
    "retentiontime": "1.232997",
    "scannumber": "1161",
    "smiles": "COP(=O)(N=C(O)C)SC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H11NO2",
    "inchi": "",
    "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Carbaryl",
    "num_peaks": "1",
    "peak_comments": {
      "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"
    },
    "precursormz": "202.0863",
    "precursortype": "[M+H]+",
    "retentiontime": "5.259445",
    "scannumber": "2257",
    "smiles": "CN=C(Oc1cccc2c1cccc2)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C8H16NO5P",
    "inchi": "",
    "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Dicrotophos",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "238.0844",
    "precursortype": "[M+H]+",
    "retentiontime": "2.025499",
    "scannumber": "1516",
    "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C5H12NO3PS2",
    "inchi": "",
    "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Dimethoate",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "230.0072",
    "precursortype": "[M+H]+",
    "retentiontime": "2.866696",
    "scannumber": "1865",
    "smiles": "CN=C(CSP(=S)(OC)OC)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C21H22NO4Cl",
    "inchi": "",
    "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Dimethomorph",
    "num_peaks": "22",
    "peak_comments": {
      "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"
    },
    "precursormz": "388.1316",
    "precursortype": "[M+H]+",
    "retentiontime": "7.060486",
    "scannumber": "3852",
    "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C2H8NO2PS",
    "inchi": "",
    "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Methamidophos",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "142.0089",
    "precursortype": "[M+H]+",
    "retentiontime": "1.153307",
    "scannumber": "1009",
    "smiles": "COP(=O)(SC)N",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C7H13O6P",
    "inchi": "",
    "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Mevinphos",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "225.0525",
    "precursortype": "[M+H]+",
    "retentiontime": "2.876307",
    "scannumber": "1924",
    "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C5H12NO4PS",
    "inchi": "",
    "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Omethoate",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "214.0303",
    "precursortype": "[M+H]+",
    "retentiontime": "1.33423",
    "scannumber": "1246",
    "smiles": "CN=C(CSP(=O)(OC)OC)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C16H20O6P2S3",
    "inchi": "",
    "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Temephos",
    "num_peaks": "44",
    "peak_comments": {
      "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"
    },
    "precursormz": "466.9978",
    "precursortype": "[M+H]+",
    "retentiontime": "7.736881",
    "scannumber": "5447",
    "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C4H8O4Cl3P",
    "inchi": "",
    "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Trichlorfon",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "256.9308",
    "precursortype": "[M+H]+",
    "retentiontime": "2.242985",
    "scannumber": "1625",
    "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C8H18NO4PS2",
    "inchi": "",
    "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Vamidothion",
    "num_peaks": "3",
    "peak_comments": {
      "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"
    },
    "precursormz": "288.0491",
    "precursortype": "[M+H]+",
    "retentiontime": "2.914602",
    "scannumber": "2002",
    "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C7H14N2O4S",
    "inchi": "",
    "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Aldicarb sulfone",
    "num_peaks": "9",
    "peak_comments": {
      "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"
    },
    "precursormz": "223.075",
    "precursortype": "[M+H]+",
    "retentiontime": "1.483623",
    "scannumber": "1209",
    "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C20H30N2O5S",
    "inchi": "",
    "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Benfuracarb",
    "num_peaks": "22",
    "peak_comments": {
      "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"
    },
    "precursormz": "411.1956",
    "precursortype": "[M+H]+",
    "retentiontime": "7.163228",
    "scannumber": "4766",
    "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C7H14N2O4S",
    "inchi": "",
    "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Butoxycarboxim",
    "num_peaks": "9",
    "peak_comments": {
      "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"
    },
    "precursormz": "223.075",
    "precursortype": "[M+H]+",
    "retentiontime": "1.483623",
    "scannumber": "1209",
    "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C18H26N2O5S",
    "inchi": "",
    "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Furathiocarb",
    "num_peaks": "49",
    "peak_comments": {
      "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"
    },
    "precursormz": "383.1642",
    "precursortype": "[M+H]+",
    "retentiontime": "7.19165",
    "scannumber": "4928",
    "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H11N3OS",
    "inchi": "",
    "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Methabenzthiazuron",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "222.0702",
    "precursortype": "[M+H]+",
    "retentiontime": "6.711947",
    "scannumber": "3333",
    "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H16N4OS",
    "inchi": "",
    "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Tebuthiuron",
    "num_peaks": "9",
    "peak_comments": {
      "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"
    },
    "precursormz": "229.1121",
    "precursortype": "[M+H]+",
    "retentiontime": "4.241355",
    "scannumber": "1984",
    "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H8N4OS",
    "inchi": "",
    "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Thidiazuron",
    "num_peaks": "7",
    "peak_comments": {
      "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"
    },
    "precursormz": "221.0497",
    "precursortype": "[M+H]+",
    "retentiontime": "4.909884",
    "scannumber": "2185",
    "smiles": "OC(=Nc1ccccc1)Nc1cnns1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H15NO2S",
    "inchi": "",
    "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Ethiofencarb",
    "num_peaks": "6",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.09",
    "precursortype": "[M+H]+",
    "retentiontime": "5.074083",
    "scannumber": "2307",
    "smiles": "CCSCc1ccccc1OC(=NC)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H15NO2S",
    "inchi": "",
    "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Methiocarb",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.0899",
    "precursortype": "[M+H]+",
    "retentiontime": "6.352629",
    "scannumber": "2724",
    "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H15NO3",
    "inchi": "",
    "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Carbofuran",
    "num_peaks": "10",
    "peak_comments": {
      "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"
    },
    "precursormz": "222.1128",
    "precursortype": "[M+H]+",
    "retentiontime": "4.14677",
    "scannumber": "1753",
    "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H15N2O2Cl",
    "inchi": "",
    "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Chloroxuron",
    "num_peaks": "34",
    "peak_comments": {
      "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"
    },
    "precursormz": "291.09",
    "precursortype": "[M+H]+",
    "retentiontime": "6.824893",
    "scannumber": "4866",
    "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H13N2OCl",
    "inchi": "",
    "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Chlortoluron",
    "num_peaks": "14",
    "peak_comments": {
      "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"
    },
    "precursormz": "213.0795",
    "precursortype": "[M+H]+",
    "retentiontime": "5.193264",
    "scannumber": "2586",
    "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H22N2O",
    "inchi": "",
    "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Cycluron",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "199.1809",
    "precursortype": "[M+H]+",
    "retentiontime": "5.00998",
    "scannumber": "2273",
    "smiles": "CN(C(=NC1CCCCCCC1)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H21NO4",
    "inchi": "",
    "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Diethofencarb",
    "num_peaks": "7",
    "peak_comments": {
      "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"
    },
    "precursormz": "268.1547",
    "precursortype": "[M+H]+",
    "retentiontime": "6.124817",
    "scannumber": "3582",
    "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H9N2O2ClF2",
    "inchi": "",
    "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Diflubenzuron",
    "num_peaks": "3",
    "peak_comments": {
      "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"
    },
    "precursormz": "311.0396",
    "precursortype": "[M+H]+",
    "retentiontime": "6.959446",
    "scannumber": "5619",
    "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H10N2OCl2",
    "inchi": "",
    "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Diuron",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "233.0248",
    "precursortype": "[M+H]+",
    "retentiontime": "5.711479",
    "scannumber": "3192",
    "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H13NO4",
    "inchi": "",
    "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Dioxacarb",
    "num_peaks": "6",
    "peak_comments": {
      "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"
    },
    "precursormz": "224.092",
    "precursortype": "[M+H]+",
    "retentiontime": "2.808769",
    "scannumber": "1320",
    "smiles": "CN=C(Oc1ccccc1C1OCCO1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H13NO4",
    "inchi": "",
    "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Bendiocarb",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "224.092",
    "precursortype": "[M+H]+",
    "retentiontime": "4.036841",
    "scannumber": "1667",
    "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H17NO2",
    "inchi": "",
    "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenobucarb",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "208.1339",
    "precursortype": "[M+H]+",
    "retentiontime": "5.279047",
    "scannumber": "2735",
    "smiles": "CCC(c1ccccc1OC(=NC)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C21H11N2O3ClF6",
    "inchi": "",
    "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Flufenoxuron",
    "num_peaks": "9",
    "peak_comments": {
      "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"
    },
    "precursormz": "489.044",
    "precursortype": "[M+H]+",
    "retentiontime": "7.258582",
    "scannumber": "7794",
    "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H11N2OF3",
    "inchi": "",
    "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fluometuron",
    "num_peaks": "14",
    "peak_comments": {
      "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"
    },
    "precursormz": "233.0903",
    "precursortype": "[M+H]+",
    "retentiontime": "4.295248",
    "scannumber": "1879",
    "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H10N3OCl",
    "inchi": "",
    "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Forchlorfenuron",
    "num_peaks": "6",
    "peak_comments": {
      "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"
    },
    "precursormz": "248.0593",
    "precursortype": "[M+H]+",
    "retentiontime": "6.068144",
    "scannumber": "3521",
    "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H15NO4",
    "inchi": "",
    "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "3-Hydroxycarbofuran",
    "num_peaks": "7",
    "peak_comments": {
      "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"
    },
    "precursormz": "238.1075",
    "precursortype": "[M+H]+",
    "retentiontime": "2.534817",
    "scannumber": "1109",
    "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C22H17N3O7ClF3",
    "inchi": "",
    "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Indoxacarb",
    "num_peaks": "38",
    "peak_comments": {
      "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"
    },
    "precursormz": "528.0795",
    "precursortype": "[M+H]+",
    "retentiontime": "7.23968",
    "scannumber": "7519",
    "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C18H28N2O3",
    "inchi": "",
    "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Iprovalicarb",
    "num_peaks": "9",
    "peak_comments": {
      "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"
    },
    "precursormz": "321.218",
    "precursortype": "[M+H]+",
    "retentiontime": "6.291288",
    "scannumber": "3798",
    "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H18N2O",
    "inchi": "",
    "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Isoproturon",
    "num_peaks": "27",
    "peak_comments": {
      "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"
    },
    "precursormz": "207.1494",
    "precursortype": "[M+H]+",
    "retentiontime": "4.953308",
    "scannumber": "2221",
    "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H10N2O2Cl2",
    "inchi": "",
    "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Linuron",
    "num_peaks": "17",
    "peak_comments": {
      "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"
    },
    "precursormz": "249.0202",
    "precursortype": "[M+H]+",
    "retentiontime": "6.428301",
    "scannumber": "3991",
    "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H11N2O2Br",
    "inchi": "",
    "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Metobromuron",
    "num_peaks": "15",
    "peak_comments": {
      "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"
    },
    "precursormz": "259.0081",
    "precursortype": "[M+H]+",
    "retentiontime": "5.555997",
    "scannumber": "2948",
    "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H11N2O2Cl",
    "inchi": "",
    "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Monolinuron",
    "num_peaks": "16",
    "peak_comments": {
      "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"
    },
    "precursormz": "215.0587",
    "precursortype": "[M+H]+",
    "retentiontime": "5.086284",
    "scannumber": "2345",
    "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H19NO4",
    "inchi": "",
    "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenoxycarb",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "302.1392",
    "precursortype": "[M+H]+",
    "retentiontime": "7.007411",
    "scannumber": "6056",
    "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H12N2O",
    "inchi": "",
    "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenuron",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "165.1026",
    "precursortype": "[M+H]+",
    "retentiontime": "2.603287",
    "scannumber": "1173",
    "smiles": "CN(C(=Nc1ccccc1)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H15NO2",
    "inchi": "",
    "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Isoprocarb",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "194.1181",
    "precursortype": "[M+H]+",
    "retentiontime": "4.552796",
    "scannumber": "2001",
    "smiles": "CN=C(Oc1ccccc1C(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C19H18N3O4Cl",
    "inchi": "",
    "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Pyraclostrobin",
    "num_peaks": "11",
    "peak_comments": {
      "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"
    },
    "precursormz": "388.107",
    "precursortype": "[M+H]+",
    "retentiontime": "7.421628",
    "scannumber": "8910",
    "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H20N2O",
    "inchi": "",
    "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Siduron_1",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "233.1652",
    "precursortype": "[M+H]+",
    "retentiontime": "5.922128",
    "scannumber": "3358",
    "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H20N2O",
    "inchi": "",
    "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Siduron_2",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "233.1654",
    "precursortype": "[M+H]+",
    "retentiontime": "6.048454",
    "scannumber": "3451",
    "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H16NOClS",
    "inchi": "",
    "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Thiobencarb",
    "num_peaks": "3",
    "peak_comments": {
      "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"
    },
    "precursormz": "258.0717",
    "precursortype": "[M+H]+",
    "retentiontime": "7.094566",
    "scannumber": "6489",
    "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H10N2O3ClF3",
    "inchi": "",
    "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Triflumuron",
    "num_peaks": "7",
    "peak_comments": {
      "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"
    },
    "precursormz": "359.0412",
    "precursortype": "[M+H]+",
    "retentiontime": "6.978649",
    "scannumber": "5946",
    "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H13NO2",
    "inchi": "",
    "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Propham",
    "num_peaks": "13",
    "peak_comments": {
      "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"
    },
    "precursormz": "180.1022",
    "precursortype": "[M+H]+",
    "retentiontime": "6.134321",
    "scannumber": "3629",
    "smiles": "CC(OC(=Nc1ccccc1)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H15NO3",
    "inchi": "",
    "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Propoxur",
    "num_peaks": "6",
    "peak_comments": {
      "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"
    },
    "precursormz": "210.1129",
    "precursortype": "[M+H]+",
    "retentiontime": "3.894733",
    "scannumber": "1562",
    "smiles": "CN=C(Oc1ccccc1OC(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H16N2OCl2",
    "inchi": "",
    "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Neburon",
    "num_peaks": "12",
    "peak_comments": {
      "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"
    },
    "precursormz": "275.0721",
    "precursortype": "[M+H]+",
    "retentiontime": "6.834164",
    "scannumber": "4942",
    "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H18N4O2",
    "inchi": "",
    "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Pirimicarb",
    "num_peaks": "16",
    "peak_comments": {
      "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"
    },
    "precursormz": "239.1508",
    "precursortype": "[M+H]+",
    "retentiontime": "2.886323",
    "scannumber": "1410",
    "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H17NO2",
    "inchi": "",
    "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Promecarb",
    "num_peaks": "3",
    "peak_comments": {
      "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"
    },
    "precursormz": "208.1339",
    "precursortype": "[M+H]+",
    "retentiontime": "5.65392",
    "scannumber": "3089",
    "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H17N5S",
    "inchi": "",
    "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Ametryn",
    "num_peaks": "15",
    "peak_comments": {
      "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"
    },
    "precursormz": "228.1282",
    "precursortype": "[M+H]+",
    "retentiontime": "4.38309",
    "scannumber": "2984",
    "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C22H17N3O5",
    "inchi": "",
    "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Azoxystrobin",
    "num_peaks": "46",
    "peak_comments": {
      "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"
    },
    "precursormz": "404.1249",
    "precursortype": "[M+H]+",
    "retentiontime": "6.9269",
    "scannumber": "7002",
    "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C20H23NO3",
    "inchi": "",
    "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Benalaxyl",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "326.1756",
    "precursortype": "[M+H]+",
    "retentiontime": "7.079875",
    "scannumber": "7850",
    "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C18H12N2OCl2",
    "inchi": "",
    "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Boscalid",
    "num_peaks": "27",
    "peak_comments": {
      "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"
    },
    "precursormz": "343.0408",
    "precursortype": "[M+H]+",
    "retentiontime": "6.811709",
    "scannumber": "6328",
    "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H16N2O3",
    "inchi": "",
    "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Carbetamide",
    "num_peaks": "12",
    "peak_comments": {
      "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"
    },
    "precursormz": "237.1238",
    "precursortype": "[M+H]+",
    "retentiontime": "3.923062",
    "scannumber": "2756",
    "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H14N3O3Cl2F3",
    "inchi": "",
    "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Carfentrazone ethyl",
    "num_peaks": "75",
    "peak_comments": {
      "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"
    },
    "precursormz": "412.045",
    "precursortype": "[M+H]+",
    "retentiontime": "6.898515",
    "scannumber": "6914",
    "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C18H14N5O2BrCl2",
    "inchi": "",
    "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Chlorantraniliprole",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "481.9785",
    "precursortype": "[M+H]+",
    "retentiontime": "6.589343",
    "scannumber": "5260",
    "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H8N4Cl2",
    "inchi": "",
    "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Clofentezine",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "303.0207",
    "precursortype": "[M+H]+",
    "retentiontime": "7.397017",
    "scannumber": "9818",
    "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H15N3",
    "inchi": "",
    "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Cyprodinil",
    "num_peaks": "68",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.1346",
    "precursortype": "[M+H]+",
    "retentiontime": "6.669806",
    "scannumber": "5584",
    "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C6H10N6",
    "inchi": "",
    "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Cyromazine_1",
    "num_peaks": "9",
    "peak_comments": {
      "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"
    },
    "precursormz": "167.1043",
    "precursortype": "[M+H]+",
    "retentiontime": "0.7250975",
    "scannumber": "614",
    "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C6H10N6",
    "inchi": "",
    "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Cyromazine_2",
    "num_peaks": "12",
    "peak_comments": {
      "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"
    },
    "precursormz": "167.1043",
    "precursortype": "[M+H]+",
    "retentiontime": "1.057777",
    "scannumber": "946",
    "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C19H22N2O3",
    "inchi": "",
    "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Dimoxystrobin",
    "num_peaks": "25",
    "peak_comments": {
      "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"
    },
    "precursormz": "327.1716",
    "precursortype": "[M+H]+",
    "retentiontime": "7.042906",
    "scannumber": "7508",
    "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C20H22N2O",
    "inchi": "",
    "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenazaquin",
    "num_peaks": "14",
    "peak_comments": {
      "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"
    },
    "precursormz": "307.1813",
    "precursortype": "[M+H]+",
    "retentiontime": "7.977267",
    "scannumber": "11226",
    "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H17NO2Cl2",
    "inchi": "",
    "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenhexamid",
    "num_peaks": "6",
    "peak_comments": {
      "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"
    },
    "precursormz": "302.0717",
    "precursortype": "[M+H]+",
    "retentiontime": "6.679342",
    "scannumber": "5614",
    "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C24H27N3O4",
    "inchi": "",
    "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenpyroximate",
    "num_peaks": "90",
    "peak_comments": {
      "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"
    },
    "precursormz": "422.2081",
    "precursortype": "[M+H]+",
    "retentiontime": "7.825895",
    "scannumber": "10879",
    "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H6N3OF3",
    "inchi": "",
    "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Flonicamid",
    "num_peaks": "22",
    "peak_comments": {
      "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"
    },
    "precursormz": "230.054",
    "precursortype": "[M+H]+",
    "retentiontime": "1.603478",
    "scannumber": "1609",
    "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C21H16N4O5ClF",
    "inchi": "",
    "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fluoxastrobin",
    "num_peaks": "85",
    "peak_comments": {
      "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"
    },
    "precursormz": "459.0882",
    "precursortype": "[M+H]+",
    "retentiontime": "7.061409",
    "scannumber": "7721",
    "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H16NO2F3",
    "inchi": "",
    "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Flutolanil",
    "num_peaks": "12",
    "peak_comments": {
      "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"
    },
    "precursormz": "324.1214",
    "precursortype": "[M+H]+",
    "retentiontime": "6.193638",
    "scannumber": "3979",
    "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H19NO4",
    "inchi": "",
    "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Furalaxyl",
    "num_peaks": "1",
    "peak_comments": {
      "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"
    },
    "precursormz": "302.1392",
    "precursortype": "[M+H]+",
    "retentiontime": "6.193638",
    "scannumber": "3970",
    "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H14N2OCl2",
    "inchi": "",
    "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Imazalil",
    "num_peaks": "17",
    "peak_comments": {
      "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"
    },
    "precursormz": "297.0566",
    "precursortype": "[M+H]+",
    "retentiontime": "3.913752",
    "scannumber": "2732",
    "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H10N5O2Cl",
    "inchi": "",
    "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Imidacloprid",
    "num_peaks": "36",
    "peak_comments": {
      "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"
    },
    "precursormz": "256.0602",
    "precursortype": "[M+H]+",
    "retentiontime": "3.079668",
    "scannumber": "2109",
    "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C23H22NO4Cl",
    "inchi": "",
    "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Mandipropamid",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "412.1314",
    "precursortype": "[M+H]+",
    "retentiontime": "6.964275",
    "scannumber": "7168",
    "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H13N3",
    "inchi": "",
    "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Mepanipyrim",
    "num_peaks": "102",
    "peak_comments": {
      "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"
    },
    "precursormz": "224.1185",
    "precursortype": "[M+H]+",
    "retentiontime": "6.936112",
    "scannumber": "7089",
    "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C7H14N4O3",
    "inchi": "",
    "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Dinotefuran",
    "num_peaks": "13",
    "peak_comments": {
      "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"
    },
    "precursormz": "203.1141",
    "precursortype": "[M+H]+",
    "retentiontime": "1.502809",
    "scannumber": "1471",
    "smiles": "CN=C(NN(=O)=O)NCC1COCC1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C24H16N4O2F6",
    "inchi": "",
    "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Metaflumizone",
    "num_peaks": "33",
    "peak_comments": {
      "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"
    },
    "precursormz": "507.1251",
    "precursortype": "[M+H]+",
    "retentiontime": "7.19479",
    "scannumber": "8648",
    "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H21NO4",
    "inchi": "",
    "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Metalaxyl",
    "num_peaks": "24",
    "peak_comments": {
      "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"
    },
    "precursormz": "280.1547",
    "precursortype": "[M+H]+",
    "retentiontime": "5.550616",
    "scannumber": "3592",
    "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H17N4Cl",
    "inchi": "",
    "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Myclobutanil",
    "num_peaks": "18",
    "peak_comments": {
      "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"
    },
    "precursormz": "289.1221",
    "precursortype": "[M+H]+",
    "retentiontime": "6.259462",
    "scannumber": "4181",
    "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H18N2O4",
    "inchi": "",
    "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Oxadixyl",
    "num_peaks": "7",
    "peak_comments": {
      "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"
    },
    "precursormz": "279.1344",
    "precursortype": "[M+H]+",
    "retentiontime": "4.402048",
    "scannumber": "3029",
    "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H16N3O2Cl3",
    "inchi": "",
    "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Prochloraz",
    "num_peaks": "3",
    "peak_comments": {
      "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"
    },
    "precursormz": "376.0388",
    "precursortype": "[M+H]+",
    "retentiontime": "7.089308",
    "scannumber": "7968",
    "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H19N5O",
    "inchi": "",
    "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Prometon_1",
    "num_peaks": "16",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.1667",
    "precursortype": "[M+H]+",
    "retentiontime": "3.185351",
    "scannumber": "2214",
    "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H19N5O",
    "inchi": "",
    "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Prometon_2",
    "num_peaks": "22",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.1663",
    "precursortype": "[M+H]+",
    "retentiontime": "3.288845",
    "scannumber": "2376",
    "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H11N5O",
    "inchi": "",
    "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Pymetrozine",
    "num_peaks": "2",
    "peak_comments": {
      "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"
    },
    "precursormz": "218.1044",
    "precursortype": "[M+H]+",
    "retentiontime": "1.373368",
    "scannumber": "1328",
    "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C13H15NO2",
    "inchi": "",
    "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Pyracarbolid",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "218.1182",
    "precursortype": "[M+H]+",
    "retentiontime": "4.72542",
    "scannumber": "3243",
    "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H13N3",
    "inchi": "",
    "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Pyrimethanil",
    "num_peaks": "43",
    "peak_comments": {
      "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"
    },
    "precursormz": "200.1186",
    "precursortype": "[M+H]+",
    "retentiontime": "5.598423",
    "scannumber": "3684",
    "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C20H19NO3",
    "inchi": "",
    "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Pyriproxyfen",
    "num_peaks": "21",
    "peak_comments": {
      "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"
    },
    "precursormz": "322.1441",
    "precursortype": "[M+H]+",
    "retentiontime": "7.483148",
    "scannumber": "10159",
    "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H19NO2",
    "inchi": "",
    "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Mepronil",
    "num_peaks": "8",
    "peak_comments": {
      "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"
    },
    "precursormz": "270.1492",
    "precursortype": "[M+H]+",
    "retentiontime": "6.63015",
    "scannumber": "5448",
    "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C18H35NO2",
    "inchi": "",
    "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Spiroxamine_2",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "298.2747",
    "precursortype": "[M+H]+",
    "retentiontime": "4.628222",
    "scannumber": "3190",
    "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C18H24N3OCl",
    "inchi": "",
    "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Tebufenpyrad",
    "num_peaks": "17",
    "peak_comments": {
      "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"
    },
    "precursormz": "334.1692",
    "precursortype": "[M+H]+",
    "retentiontime": "7.223254",
    "scannumber": "8797",
    "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H19N5O",
    "inchi": "",
    "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Terbumeton_1",
    "num_peaks": "16",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.1667",
    "precursortype": "[M+H]+",
    "retentiontime": "3.185351",
    "scannumber": "2214",
    "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H19N5O",
    "inchi": "",
    "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Terbumeton_2",
    "num_peaks": "22",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.1663",
    "precursortype": "[M+H]+",
    "retentiontime": "3.288845",
    "scannumber": "2376",
    "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H16N3O2Cl",
    "inchi": "",
    "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Triadimefon",
    "num_peaks": "34",
    "peak_comments": {
      "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"
    },
    "precursormz": "294.101",
    "precursortype": "[M+H]+",
    "retentiontime": "6.495691",
    "scannumber": "4753",
    "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C20H19N2O4F3",
    "inchi": "",
    "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Trifloxystrobin",
    "num_peaks": "20",
    "peak_comments": {
      "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"
    },
    "precursormz": "409.1378",
    "precursortype": "[M+H]+",
    "retentiontime": "7.117416",
    "scannumber": "8085",
    "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H16Cl3NO2",
    "inchi": "",
    "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Zoxamide",
    "num_peaks": "7",
    "peak_comments": {
      "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"
    },
    "precursormz": "336.0327",
    "precursortype": "[M+H]+",
    "retentiontime": "7.042906",
    "scannumber": "7511",
    "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H8NOCl2F",
    "inchi": "",
    "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Quinoxyfen",
    "num_peaks": "28",
    "peak_comments": {
      "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"
    },
    "precursormz": "308.0046",
    "precursortype": "[M+H]+",
    "retentiontime": "7.693292",
    "scannumber": "10658",
    "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C23H22O6",
    "inchi": "",
    "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Rotenone",
    "num_peaks": "118",
    "peak_comments": {
      "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"
    },
    "precursormz": "395.1498",
    "precursortype": "[M+H]+",
    "retentiontime": "7.674882",
    "scannumber": "10564",
    "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H19N5O",
    "inchi": "",
    "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Secbumeton_1",
    "num_peaks": "16",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.1667",
    "precursortype": "[M+H]+",
    "retentiontime": "3.185351",
    "scannumber": "2214",
    "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H19N5O",
    "inchi": "",
    "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Secbumeton_2",
    "num_peaks": "22",
    "peak_comments": {
      "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"
    },
    "precursormz": "226.1663",
    "precursortype": "[M+H]+",
    "retentiontime": "3.288845",
    "scannumber": "2376",
    "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C18H35NO2",
    "inchi": "",
    "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Spiroxamine_1",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "298.2746",
    "precursortype": "[M+H]+",
    "retentiontime": "4.508498",
    "scannumber": "3100",
    "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C8H6N2OS2",
    "inchi": "",
    "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Acibenzolar-S-methyl",
    "num_peaks": "19",
    "peak_comments": {
      "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"
    },
    "precursormz": "210.9997",
    "precursortype": "[M+H]+",
    "retentiontime": "7.209623",
    "scannumber": "6504",
    "smiles": "CSC(=O)c1cccc2c1snn2",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C13H24N4O3S",
    "inchi": "",
    "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Bupirimate",
    "num_peaks": "55",
    "peak_comments": {
      "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"
    },
    "precursormz": "317.1649",
    "precursortype": "[M+H]+",
    "retentiontime": "6.076324",
    "scannumber": "3267",
    "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C16H23N3OS",
    "inchi": "",
    "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Buprofezin",
    "num_peaks": "7",
    "peak_comments": {
      "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"
    },
    "precursormz": "306.1638",
    "precursortype": "[M+H]+",
    "retentiontime": "7.028851",
    "scannumber": "5627",
    "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H13NO2S",
    "inchi": "",
    "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Carboxin",
    "num_peaks": "21",
    "peak_comments": {
      "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"
    },
    "precursormz": "236.0745",
    "precursortype": "[M+H]+",
    "retentiontime": "5.514598",
    "scannumber": "2650",
    "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H26NO3ClS",
    "inchi": "",
    "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Clethodim_1",
    "num_peaks": "93",
    "peak_comments": {
      "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"
    },
    "precursormz": "360.1401",
    "precursortype": "[M+H]+",
    "retentiontime": "6.687163",
    "scannumber": "4128",
    "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H26NO3ClS",
    "inchi": "",
    "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Clethodim_2",
    "num_peaks": "68",
    "peak_comments": {
      "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"
    },
    "precursormz": "360.1401",
    "precursortype": "[M+H]+",
    "retentiontime": "7.277172",
    "scannumber": "7016",
    "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C6H8N5O2ClS",
    "inchi": "",
    "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Clothianidin",
    "num_peaks": "12",
    "peak_comments": {
      "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"
    },
    "precursormz": "250.0162",
    "precursortype": "[M+H]+",
    "retentiontime": "2.767634",
    "scannumber": "1358",
    "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C13H13N4O2ClS",
    "inchi": "",
    "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Cyazofamid",
    "num_peaks": "14",
    "peak_comments": {
      "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"
    },
    "precursormz": "325.0526",
    "precursortype": "[M+H]+",
    "retentiontime": "6.824718",
    "scannumber": "4651",
    "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C13H9N4OCl2F3S",
    "inchi": "",
    "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Ethiprole",
    "num_peaks": "11",
    "peak_comments": {
      "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"
    },
    "precursormz": "396.991",
    "precursortype": "[M+H]+",
    "retentiontime": "5.828761",
    "scannumber": "2873",
    "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C13H18O5S",
    "inchi": "",
    "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Ethofumesate",
    "num_peaks": "10",
    "peak_comments": {
      "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"
    },
    "precursormz": "287.0957",
    "precursortype": "[M+H]+",
    "retentiontime": "6.01901",
    "scannumber": "3176",
    "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H17N3OS",
    "inchi": "",
    "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenamidone",
    "num_peaks": "23",
    "peak_comments": {
      "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"
    },
    "precursormz": "312.1172",
    "precursortype": "[M+H]+",
    "retentiontime": "6.626915",
    "scannumber": "4022",
    "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H4N4OCl2F6S",
    "inchi": "",
    "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fipronil",
    "num_peaks": "44",
    "peak_comments": {
      "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"
    },
    "precursormz": "436.9474",
    "precursortype": "[M+H]+",
    "retentiontime": "6.367518",
    "scannumber": "3428",
    "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H13N3O2F4S",
    "inchi": "",
    "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Flufenacet",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "364.0744",
    "precursortype": "[M+H]+",
    "retentiontime": "6.476889",
    "scannumber": "3663",
    "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H21N2O2ClS",
    "inchi": "",
    "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Hexythiazox",
    "num_peaks": "18",
    "peak_comments": {
      "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"
    },
    "precursormz": "353.1096",
    "precursortype": "[M+H]+",
    "retentiontime": "7.46046",
    "scannumber": "7986",
    "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C16H14N2O2S",
    "inchi": "",
    "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Mefenacet",
    "num_peaks": "10",
    "peak_comments": {
      "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"
    },
    "precursormz": "299.0857",
    "precursortype": "[M+H]+",
    "retentiontime": "7.143147",
    "scannumber": "6090",
    "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H13NO7S",
    "inchi": "",
    "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Mesotrione",
    "num_peaks": "21",
    "peak_comments": {
      "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"
    },
    "precursormz": "340.0492",
    "precursortype": "[M+H]+",
    "retentiontime": "4.438974",
    "scannumber": "1880",
    "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H21N5OS",
    "inchi": "",
    "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Methoprotryne",
    "num_peaks": "15",
    "peak_comments": {
      "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"
    },
    "precursormz": "272.1545",
    "precursortype": "[M+H]+",
    "retentiontime": "4.953537",
    "scannumber": "2365",
    "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C8H14N4OS",
    "inchi": "",
    "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Metribuzin",
    "num_peaks": "62",
    "peak_comments": {
      "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"
    },
    "precursormz": "215.0965",
    "precursortype": "[M+H]+",
    "retentiontime": "4.458099",
    "scannumber": "1932",
    "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H19N5S",
    "inchi": "",
    "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Prometryne",
    "num_peaks": "15",
    "peak_comments": {
      "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"
    },
    "precursormz": "242.1439",
    "precursortype": "[M+H]+",
    "retentiontime": "4.990861",
    "scannumber": "2407",
    "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C19H25N2OClS",
    "inchi": "",
    "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Pyridaben",
    "num_peaks": "3",
    "peak_comments": {
      "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"
    },
    "precursormz": "365.1459",
    "precursortype": "[M+H]+",
    "retentiontime": "7.556859",
    "scannumber": "8415",
    "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C8H15N5S",
    "inchi": "",
    "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Simetryn",
    "num_peaks": "12",
    "peak_comments": {
      "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"
    },
    "precursormz": "214.1124",
    "precursortype": "[M+H]+",
    "retentiontime": "3.75983",
    "scannumber": "1608",
    "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H10N4O3Cl2F2S",
    "inchi": "",
    "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Sulfentrazone",
    "num_peaks": "48",
    "peak_comments": {
      "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"
    },
    "precursormz": "386.99",
    "precursortype": "[M+H]+",
    "retentiontime": "4.825635",
    "scannumber": "2110",
    "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H19N5S",
    "inchi": "",
    "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Terbutryn",
    "num_peaks": "15",
    "peak_comments": {
      "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"
    },
    "precursormz": "242.1439",
    "precursortype": "[M+H]+",
    "retentiontime": "4.990861",
    "scannumber": "2407",
    "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H7N3S",
    "inchi": "",
    "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Thiabendazole",
    "num_peaks": "7",
    "peak_comments": {
      "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"
    },
    "precursormz": "202.0437",
    "precursortype": "[M+H]+",
    "retentiontime": "2.44406",
    "scannumber": "1232",
    "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C10H9N4ClS",
    "inchi": "",
    "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Thiacloprid",
    "num_peaks": "6",
    "peak_comments": {
      "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"
    },
    "precursormz": "253.0315",
    "precursortype": "[M+H]+",
    "retentiontime": "4.159843",
    "scannumber": "1685",
    "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C8H10N5O3ClS",
    "inchi": "",
    "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Thiamethoxam",
    "num_peaks": "10",
    "peak_comments": {
      "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"
    },
    "precursormz": "292.0273",
    "precursortype": "[M+H]+",
    "retentiontime": "2.35524",
    "scannumber": "1108",
    "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H7N3S",
    "inchi": "",
    "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Tricyclazole",
    "num_peaks": "10",
    "peak_comments": {
      "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"
    },
    "precursormz": "190.0439",
    "precursortype": "[M+H]+",
    "retentiontime": "5.514598",
    "scannumber": "2638",
    "smiles": "Cc1cccc2c1n1cnnc1s2",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H12N2OCl2",
    "inchi": "",
    "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenarimol",
    "num_peaks": "60",
    "peak_comments": {
      "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"
    },
    "precursormz": "331.0412",
    "precursortype": "[M+H]+",
    "retentiontime": "6.876775",
    "scannumber": "2801",
    "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C19H17N4Cl",
    "inchi": "",
    "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenbuconazole",
    "num_peaks": "9",
    "peak_comments": {
      "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"
    },
    "precursormz": "337.1223",
    "precursortype": "[M+H]+",
    "retentiontime": "7.045859",
    "scannumber": "3202",
    "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C16H8N5OCl2F",
    "inchi": "",
    "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fluquinconazole",
    "num_peaks": "22",
    "peak_comments": {
      "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"
    },
    "precursormz": "376.0173",
    "precursortype": "[M+H]+",
    "retentiontime": "7.093534",
    "scannumber": "3422",
    "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C16H13N3OF2",
    "inchi": "",
    "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Flutriafol",
    "num_peaks": "11",
    "peak_comments": {
      "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"
    },
    "precursormz": "302.1111",
    "precursortype": "[M+H]+",
    "retentiontime": "5.240544",
    "scannumber": "1408",
    "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H8N2O",
    "inchi": "",
    "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fuberidazole",
    "num_peaks": "15",
    "peak_comments": {
      "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"
    },
    "precursormz": "185.0715",
    "precursortype": "[M+H]+",
    "retentiontime": "2.456748",
    "scannumber": "1202",
    "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H18N3OCl",
    "inchi": "",
    "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Cyproconazole_1",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "292.122",
    "precursortype": "[M+H]+",
    "retentiontime": "6.138374",
    "scannumber": "1619",
    "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H18N3OCl",
    "inchi": "",
    "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Cyproconazole_2",
    "num_peaks": "4",
    "peak_comments": {
      "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"
    },
    "precursormz": "292.1225",
    "precursortype": "[M+H]+",
    "retentiontime": "6.36811",
    "scannumber": "1786",
    "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H19N3OCl2",
    "inchi": "",
    "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Diclobutrazol",
    "num_peaks": "11",
    "peak_comments": {
      "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"
    },
    "precursormz": "328.0983",
    "precursortype": "[M+H]+",
    "retentiontime": "6.830443",
    "scannumber": "2657",
    "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C19H17N3O3Cl2",
    "inchi": "",
    "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Difenoconazole",
    "num_peaks": "13",
    "peak_comments": {
      "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"
    },
    "precursormz": "406.0727",
    "precursortype": "[M+H]+",
    "retentiontime": "7.351549",
    "scannumber": "4342",
    "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H17N3OCl2",
    "inchi": "",
    "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Diniconazole",
    "num_peaks": "52",
    "peak_comments": {
      "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"
    },
    "precursormz": "326.0832",
    "precursortype": "[M+H]+",
    "retentiontime": "6.999194",
    "scannumber": "3119",
    "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H13N3OClF",
    "inchi": "",
    "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Epoxiconazole",
    "num_peaks": "12",
    "peak_comments": {
      "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"
    },
    "precursormz": "330.0806",
    "precursortype": "[M+H]+",
    "retentiontime": "6.999194",
    "scannumber": "3124",
    "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H15N3O2Cl2",
    "inchi": "",
    "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Etaconazole",
    "num_peaks": "10",
    "peak_comments": {
      "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"
    },
    "precursormz": "328.0626",
    "precursortype": "[M+H]+",
    "retentiontime": "6.802904",
    "scannumber": "2581",
    "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H19N3O",
    "inchi": "",
    "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Ethirimol",
    "num_peaks": "32",
    "peak_comments": {
      "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"
    },
    "precursormz": "210.1608",
    "precursortype": "[M+H]+",
    "retentiontime": "2.246086",
    "scannumber": "1043",
    "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C14H17N3OCl2",
    "inchi": "",
    "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Hexaconazole",
    "num_peaks": "16",
    "peak_comments": {
      "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"
    },
    "precursormz": "314.0833",
    "precursortype": "[M+H]+",
    "retentiontime": "6.793731",
    "scannumber": "2543",
    "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C18H24N3OCl",
    "inchi": "",
    "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Ipconazole",
    "num_peaks": "18",
    "peak_comments": {
      "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"
    },
    "precursormz": "334.1694",
    "precursortype": "[M+H]+",
    "retentiontime": "7.112235",
    "scannumber": "3476",
    "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H22N3OCl",
    "inchi": "",
    "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Metconazole",
    "num_peaks": "13",
    "peak_comments": {
      "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"
    },
    "precursormz": "320.1538",
    "precursortype": "[M+H]+",
    "retentiontime": "7.017605",
    "scannumber": "3161",
    "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H12N2OClF",
    "inchi": "",
    "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Nuarimol",
    "num_peaks": "59",
    "peak_comments": {
      "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"
    },
    "precursormz": "315.0705",
    "precursortype": "[M+H]+",
    "retentiontime": "6.452959",
    "scannumber": "1883",
    "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H20N3OCl",
    "inchi": "",
    "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Paclobutrazol",
    "num_peaks": "22",
    "peak_comments": {
      "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"
    },
    "precursormz": "294.1362",
    "precursortype": "[M+H]+",
    "retentiontime": "6.358851",
    "scannumber": "1764",
    "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C13H15N3Cl2",
    "inchi": "",
    "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Penconazole",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "284.0724",
    "precursortype": "[M+H]+",
    "retentiontime": "6.747501",
    "scannumber": "2459",
    "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H17N3O2Cl2",
    "inchi": "",
    "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Propiconazole",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "342.0777",
    "precursortype": "[M+H]+",
    "retentiontime": "6.999194",
    "scannumber": "3131",
    "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C16H22N3OCl",
    "inchi": "",
    "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Tebuconazole",
    "num_peaks": "15",
    "peak_comments": {
      "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"
    },
    "precursormz": "308.1532",
    "precursortype": "[M+H]+",
    "retentiontime": "6.933391",
    "scannumber": "2993",
    "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C13H11N3OCl2F4",
    "inchi": "",
    "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Tetraconazole",
    "num_peaks": "6",
    "peak_comments": {
      "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"
    },
    "precursormz": "372.0302",
    "precursortype": "[M+H]+",
    "retentiontime": "6.434036",
    "scannumber": "1845",
    "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C15H15N3OClF3",
    "inchi": "",
    "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Triflumizole",
    "num_peaks": "2",
    "peak_comments": {
      "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"
    },
    "precursormz": "346.094",
    "precursortype": "[M+H]+",
    "retentiontime": "6.821252",
    "scannumber": "2640",
    "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C17H20N3OCl",
    "inchi": "",
    "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Triticonazole",
    "num_peaks": "59",
    "peak_comments": {
      "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"
    },
    "precursormz": "318.1369",
    "precursortype": "[M+H]+",
    "retentiontime": "6.793731",
    "scannumber": "2549",
    "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C43H69NO10",
    "inchi": "",
    "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Spinetoram L",
    "num_peaks": "21",
    "peak_comments": {
      "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"
    },
    "precursormz": "760.5021",
    "precursortype": "[M+H]+",
    "retentiontime": "6.970665",
    "scannumber": "3229",
    "smiles": "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",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C49H75NO13",
    "inchi": "",
    "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Emamectin benzoate",
    "num_peaks": "11",
    "peak_comments": {
      "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"
    },
    "precursormz": "886.5328",
    "precursortype": "[M+H]+",
    "retentiontime": "6.999389",
    "scannumber": "3373",
    "smiles": "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",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C20H33NO",
    "inchi": "",
    "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Fenpropimorph",
    "num_peaks": "14",
    "peak_comments": {
      "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"
    },
    "precursormz": "304.2642",
    "precursortype": "[M+H]+",
    "retentiontime": "4.613603",
    "scannumber": "1283",
    "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C21H24O4Cl2",
    "inchi": "",
    "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Spirodiclofen",
    "num_peaks": "3",
    "peak_comments": {
      "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"
    },
    "precursormz": "411.1127",
    "precursortype": "[M+H]+",
    "retentiontime": "7.279784",
    "scannumber": "4501",
    "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C41H65NO10",
    "inchi": "",
    "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Spinosad",
    "num_peaks": "24",
    "peak_comments": {
      "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"
    },
    "precursormz": "732.4695",
    "precursortype": "[M+H]+",
    "retentiontime": "6.884336",
    "scannumber": "2899",
    "smiles": "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",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C21H27NO5",
    "inchi": "",
    "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Spirotetramat",
    "num_peaks": "25",
    "peak_comments": {
      "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"
    },
    "precursormz": "374.1972",
    "precursortype": "[M+H]+",
    "retentiontime": "6.637813",
    "scannumber": "1978",
    "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C42H69NO10",
    "inchi": "",
    "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Spinetoram J",
    "num_peaks": "19",
    "peak_comments": {
      "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"
    },
    "precursormz": "748.4996",
    "precursortype": "[M+H]+",
    "retentiontime": "6.875065",
    "scannumber": "2785",
    "smiles": "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",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C25H24N4F6",
    "inchi": "",
    "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Hydramethylnon",
    "num_peaks": "48",
    "peak_comments": {
      "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"
    },
    "precursormz": "495.1986",
    "precursortype": "[M+H]+",
    "retentiontime": "6.67979",
    "scannumber": "1646",
    "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H16N2O2",
    "inchi": "",
    "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Aminocarb_1",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "209.129",
    "precursortype": "[M+H]+",
    "retentiontime": "0.8035756",
    "scannumber": "742",
    "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H16N2O2",
    "inchi": "",
    "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Aminocarb_2",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "209.129",
    "precursortype": "[M+H]+",
    "retentiontime": "1.13997",
    "scannumber": "1198",
    "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H20N2O2",
    "inchi": "",
    "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Propamocarb_1",
    "num_peaks": "2",
    "peak_comments": {
      "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"
    },
    "precursormz": "189.1603",
    "precursortype": "[M+H]+",
    "retentiontime": "0.7535679",
    "scannumber": "687",
    "smiles": "CCCOC(=NCCCN(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C9H20N2O2",
    "inchi": "",
    "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Propamocarb_2",
    "num_peaks": "2",
    "peak_comments": {
      "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"
    },
    "precursormz": "189.1603",
    "precursortype": "[M+H]+",
    "retentiontime": "1.081971",
    "scannumber": "1108",
    "smiles": "CCCOC(=NCCCN(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H15N3O2",
    "inchi": "",
    "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Formetanate_1",
    "num_peaks": "13",
    "peak_comments": {
      "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"
    },
    "precursormz": "222.1239",
    "precursortype": "[M+H]+",
    "retentiontime": "0.7730471",
    "scannumber": "711",
    "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C11H15N3O2",
    "inchi": "",
    "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Formetanate_2",
    "num_peaks": "15",
    "peak_comments": {
      "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"
    },
    "precursormz": "222.1239",
    "precursortype": "[M+H]+",
    "retentiontime": "1.13043",
    "scannumber": "1161",
    "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C12H18N2O2",
    "inchi": "",
    "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Mexacarbate",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "223.1443",
    "precursortype": "[M+H]+",
    "retentiontime": "1.682191",
    "scannumber": "1328",
    "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C19H21N2OCl",
    "inchi": "",
    "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Monceren",
    "num_peaks": "5",
    "peak_comments": {
      "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"
    },
    "precursormz": "329.1426",
    "precursortype": "[M+H]+",
    "retentiontime": "7.14553",
    "scannumber": "3999",
    "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C16H16N2O4",
    "inchi": "",
    "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Desmedipham",
    "num_peaks": "3",
    "peak_comments": {
      "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"
    },
    "precursormz": "301.1192",
    "precursortype": "[M+H]+",
    "retentiontime": "6.430396",
    "scannumber": "2271",
    "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O",
    "spectrumtype": "Centroid"
  },
  {
    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
    "collisionenergy": "",
    "comment": "",
    "formula": "C16H16N2O4",
    "inchi": "",
    "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N",
    "instrument": "LC Orbitrap Fusion Tribrid MS",
    "instrumenttype": "LC-ESI-Orbitrap",
    "ionization": "ESI+",
    "ionmode": "Positive",
    "license": "CC BY-NC",
    "name": "Phenmedipham",
    "num_peaks": "2",
    "peak_comments": {
      "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"
    },
    "precursormz": "301.1185",
    "precursortype": "[M+H]+",
    "retentiontime": "6.570995",
    "scannumber": "2458",
    "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O",
    "spectrumtype": "Centroid"
  }
]