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config.json
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{
"aminoacids_and_polyamines": {
"Adenine": {
"ions": [306.1197,260.0779,476.1776,431.1436,136.0618,134.0472],
"info": ["Adenine-D", "Adenine-NL", "Adenine-D-D", "Adenine-D-NL", "Adenine-I-pos", "Adenine-I-neg"]
},
"Adenosine": {
"ions": [438.1620, 392.1201, 436.1473, 268.1041, 266.0894],
"info": ["Adenosine-D", "Adenosine-NL", "Adenosine-D-neg", "Adenosine-I-pos", "Adenosine-I-neg"]
},
"Agmatine": {
"ions": [301.1871, 255.1452, 471.2450, 425.2031, 299.1724, 129.1145, 131.1292],
"info": ["Agmatine-D", "Agmatine-NL", "Agmatine-D-D", "Agmatine-D-NL", "Agmatine-D-neg", "Agmatine-I-pos", "Agmatine-I-neg"]
},
"Alanine": {
"ions": [260.1129, 214.0710, 258.0983, 90.0550, 88.0404],
"info": ["Alanine-D", "Alanine-NL", "Alanine-D-neg", "Alanine-I-pos", "Alanine-I-neg"]
},
"Arginine": {
"ions": [345.1769, 299.1350, 515.2348, 469.1930, 343.1623, 175.1190, 173.1044],
"info": ["Arginine-D", "Arginine-NL", "Arginine-D-D", "Arginine-D-NL", "Arginine-D-neg", "Arginine-I-pos", "Arginine-I-neg"]
},
"Asparagine": {
"ions": [303.1187, 259.0925, 473.1766, 427.1348, 301.10410, 133.0608, 131.0462],
"info": ["Asparagine-D", "Asparagine-NL", "Asparagine-D-D", "Asparagine-D-NL", "Asparagine-D-neg", "Asparagine-I-pos", "Asparagine-I-neg"]
},
"Aspartic acid": {
"ions": [304.1027, 258.0609, 302.0881, 134.0448, 132.0302],
"info": ["Aspartic acid-D", "Aspartic acid-NL", "Aspartic acid-D-neg", "Aspartic acid-I-pos", "Aspartic acid-I-neg"]
},
"Betaine": {
"ions": [118.0863],
"info": ["Betaine-I-pos"]
},
"Cadaverine": {
"ions": [273.1809, 227.1391, 443.2388, 397.1970, 271.1663, 103.1230, 101.1084],
"info": ["Cadaverine-D", "Cadaverine-NL", "Cadaverine-D-D", "Cadaverine-D-NL", "Cadaverine-D-neg", "Cadaverine-I-pos", "Cadaverine-I-neg"]
},
"CaNeine": {
"ions": [365.1456, 195.0877],
"info": ["CaNeine-D", "CaNeine-I-pos"]
},
"Choline": {
"ions": [104.1070],
"info": ["Choline-I-pos"]
},
"Citrulline": {
"ions": [346.1609, 300.1191, 516.2188, 472.1926, 344.1463, 176.1030, 174.0884],
"info": ["Citrulline-D", "Citrulline-NL", "Citrulline-D-D", "Citrulline-D-NL", "Citrulline-D-neg", "Citrulline-I-pos", "Citrulline-I-neg"]
},
"Cysteine": {
"ions": [292.0850, 246.0431, 462.1434, 416.1010, 290.0703, 122.0271, 120.0124],
"info": ["Cysteine-D", "Cysteine-NL", "Cysteine-D-D", "Cysteine-D-NL", "Cysteine-D-neg", "Cysteine-I-pos", "Cysteine-I-neg"]
},
"DOPA": {
"ions": [368.1340, 322.0922, 366.1194, 198.0761, 196.0615],
"info": ["DOPA-D", "DOPA-NL", "DOPA-D-neg", "DOPA-I-pos", "DOPA-I-neg"]
},
"Dopamine": {
"ions": [324.1442, 278.1023, 322.1296, 154.0863, 152.0717],
"info": ["Dopamine-D", "Dopamine-NL", "Dopamine-D-neg", "Dopamine-I-pos", "Dopamine-I-neg"]
},
"GABA": {
"ions": [274.1286, 228.0867, 272.1139, 104.0707, 102.0560],
"info": ["GABA-D", "GABA-NL", "GABA-D-neg", "GABA-I-pos", "GABA-I-neg"]
},
"Glutamic acid": {
"ions": [304.1027, 272.0765, 302.0881, 148.0605, 146.0458],
"info": ["Glutamic acid-D", "Glutamic acid-NL", "Glutamic acid-D-neg", "Glutamic acid-I-pos", "Glutamic acid-I-neg"]
},
"Glutamine": {
"ions": [317.1344, 271.0925, 315.1197, 147.0765, 145.0618],
"info": ["Glutamine-D", "Glutamine-NL", "Glutamine-D-neg", "Glutamine-I-pos", "Glutamine-I-neg"]
},
"Glycine": {
"ions": [246.0973, 200.0554, 244.0826, 76.0394, 74.0247],
"info": ["Glycine-D", "Glycine-NL", "Glycine-D-neg", "Glycine-I-pos", "Glycine-I-neg"]
},
"Histamine": {
"ions": [282.1449, 236.1030, 280.1302, 112.0870, 110.0723],
"info": ["Histamine-D", "Histamine-NL", "Histamine-D-neg", "Histamine-I-pos", "Histamine-I-neg"]
},
"Histidine": {
"ions": [326.1347, 280.0928, 452.2028, 450.1508, 324.1201, 156.0768, 154.0622],
"info": ["Histidine-D", "Histidine-NL", "Histidine-D-D", "Histidine-D-NL", "Histidine-D-neg", "Histidine-I-pos", "Histidine-I-neg"]
},
"Homocitrulline": {
"ions": [360.1766, 314.1347, 358.1619, 190.1187, 188.1040],
"info": ["Homocitrulline-D", "Homocitrulline-NL", "Homocitrulline-D-neg", "Homocitrulline-I-pos", "Homocitrulline-I-neg"]
},
"Hypoxanthine": {
"ions": [307.1037, 305.0891, 137.0458, 135.0312],
"info": ["Hypoxanthine-D", "Hypoxanthine-D-neg", "Hypoxanthine-I-pos", "Hypoxanthine-I-neg"]
},
"Kynurenine": {
"ions": [379.1500, 333.1082, 549.2079, 503.1661, 377.1354, 547.1933, 209.0921, 207.0775],
"info": ["Kynurenine-D", "Kynurenine-NL", "Kynurenine-D-D", "Kynurenine-D-NL", "Kynurenine-D-neg", "Kynurenine-D-D-neg", "Kynurenine-I-pos", "Kynurenine-I-neg"]
},
"(Iso)Leucine": {
"ions": [302.1599, 258.1336, 300.1452, 132.1020, 130.0873],
"info": ["(Iso)Leucine-D", "(Iso)Leucine-NL", "(Iso)Leucine-D-neg", "(Iso)Leucine-I-pos", "(Iso)Leucine-I-neg"]
},
"Lysine": {
"ions": [317.1708, 271.1289, 487.2287, 441.1868, 315.1561, 485.2140, 147.1129, 145.0982],
"info": ["Lysine-D", "Lysine-NL", "Lysine-D-D", "Lysine-D-NL", "Lysine-D-neg", "Lysine-D-D-neg", "Lysine-I-pos", "Lysine-I-neg"]
},
"Methionine": {
"ions": [320.1163, 274.0744, 318.1016, 150.0584, 148.0437],
"info": ["Methionine-D", "Methionine-NL", "Methionine-D-neg", "Methionine-I-pos", "Methionine-I-neg"]
},
"NH3": {
"ions": [188.0918, 142.0499, 358.1497, 312.1078, 186.0771],
"info": ["NH3-D", "NH3-NL", "NH3-D-D", "NH3-D-NL", "NH3-D-neg", "NH3-I-pos", "NH3-I-neg"]
},
"Niacinamide": {
"ions": [293.1132, 247.0714, 123.0553],
"info": ["Niacinamide-D", "Niacinamide-NL", "Niacinamide-I-pos"]
},
"Ornithine": {
"ions": [303.1551, 257.1132, 473.2130, 427.1712, 301.1405, 471.1984, 133.0972, 131.0826],
"info": ["Ornithine-D", "Ornithine-NL", "Ornithine-D-D", "Ornithine-D-NL", "Ornithine-D-neg", "Ornithine-D-D-neg", "Ornithine-I-pos", "Ornithine-I-neg"]
},
"Orotic acid": {
"ions": [327.0823, 497.1402, 325.0677, 157.0244, 155.0098],
"info": ["Orotic acid-D", "Orotic acid-D-D", "Orotic acid-D-neg", "Orotic acid-I-pos", "Orotic acid-I-neg"]
},
"Phenylalanine": {
"ions": [336.1442, 290.1023, 334.1296, 166.0863, 164.0717],
"info": ["Phenylalanine-D", "Phenylalanine-NL", "Phenylalanine-D-neg", "Phenylalanine-I-pos", "Phenylalanine-I-neg"]
},
"Proline": {
"ions": [286.1286, 284.1139, 116.0707, 114.0560],
"info": ["Proline-D", "Proline-D-neg", "Proline-I-pos", "Proline-I-neg"]
},
"Putrescine": {
"ions": [259.1653, 213.1234, 429.2232, 383.1813, 89.1074, 87.0927],
"info": ["Putrescine-D", "Putrescine-NL", "Putrescine-D-D", "Putrescine-D-NL", "Putrescine-I-pos", "Putrescine-I-neg"]
},
"Riboflavin": {
"ions": [547.2035, 545.1889, 377.1456, 375.1310],
"info": ["Riboflavin-D", "Riboflavin-D-neg", "Riboflavin-I-pos", "Riboflavin-I-neg"]
},
"SAM": {
"ions": [569.2025, 739.2604, 399.1446, 398.1372],
"info": ["SAM-D", "SAM-D-D", "SAM-I-pos", "SAM-I-neg"]
},
"Serine": {
"ions": [276.1078, 230.0660, 274.0932, 106.0499, 104.0353],
"info": ["Serine-D", "Serine-NL", "Serine-D-neg", "Serine-I-pos", "Serine-I-neg"]
},
"Serotonin": {
"ions": [347.1602, 301.1183, 345.1455, 177.1023, 175.0876],
"info": ["Serotonin-D", "Serotonin-NL", "Serotonin-D-neg", "Serotonin-I-pos", "Serotonin-I-neg"]
},
"Spermidine": {
"ions": [316.2231, 270.1813, 486.2810, 440.2392, 314.2085, 146.1652, 144.1506],
"info": ["Spermidine-D", "Spermidine-NL", "Spermidine-D-D", "Spermidine-D-NL", "Spermidine-D-neg", "Spermidine-I-pos", "Spermidine-I-neg"]
},
"Spermine": {
"ions": [373.2810, 327.2391, 543.3389, 497.2970, 371.2663, 203.2231, 201.2084],
"info": ["Spermine-D", "Spermine-NL", "Spermine-D-D", "Spermine-D-NL", "Spermine-D-neg", "Spermine-I-pos", "Spermine-I-neg"]
},
"TMAO": {
"ions": [230.1387, 115.5730, 76.0757],
"info": ["TMAO-D", "TMAO-NL", "TMAO-I-pos"]
},
"Taurine": {
"ions": [296.0799, 250.0380, 294.0652, 126.0220, 124.0073],
"info": ["Taurine-D", "Taurine-NL", "Taurine-D-neg", "Taurine-I-pos", "Taurine-I-neg"]
},
"Threonine": {
"ions": [290.1235, 244.0816, 288.1088, 120.0656, 118.0509],
"info": ["Threonine-D", "Threonine-D-NL", "Threonine-D-neg", "Threonine-I-pos", "Threonine-I-neg"]
},
"Tryptamine": {
"ions": [331.1653, 285.1234, 501.2232, 455.1813, 329.1506, 161.1074, 159.0927],
"info": ["Tryptamine-D", "Tryptamine-NL", "Tryptamine-D-D", "Tryptamine-D-NL", "Tryptamine-D-neg", "Tryptamine-I-pos", "Tryptamine-I-neg"]
},
"Tryptophan": {
"ions": [375.1551, 329.1132, 373.1405, 205.0972, 203.0826],
"info": ["Tryptophan-D", "Tryptophan-NL", "Tryptophan-D-neg", "Tryptophan-I-pos", "Tryptophan-I-neg"]
},
"Tyrosine": {
"ions": [352.1391, 306.0973, 350.1245, 182.0812, 180.0666],
"info": ["Tyrosine-D", "Tyrosine-NL", "Tyrosine-D-neg", "Tyrosine-I-pos", "Tyrosine-I-neg"]
},
"Uracil": {
"ions": [283.0925, 453.1504, 113.0346],
"info": ["Uracil-D", "Uracil-D-D", "Uracil-I-pos"]
},
"Uridine": {
"ions": [415.1348, 413.1201, 371.1086, 245.0769, 243.0622],
"info": ["Uridine-D", "Uridine-D-neg", "Uridine-NL", "Uridine-I-pos", "Uridine-I-neg"]
},
"Urea": {
"ions": [231.0976, 185.0557, 401.1555, 355.1136, 229.0829, 61.0397, 59.0250],
"info": ["Urea-D", "Urea-NL", "Urea-D-D", "Urea-D-NL", "Urea-D-neg", "Urea-I-pos", "Urea-I-neg"]
},
"Valine": {
"ions": [288.1442, 242.1023, 286.1296, 118.0863, 116.0177],
"info": ["Valine-D", "Valine-NL", "Valine-D-neg", "Valine-I-pos", "Valine-I-neg"]
},
"Carbamoyl Phosphate": {
"ions": [312.0479, 266.0061, 310.0333,141.9900,139.9754],
"info": ["Carbamoyl phosphate-D", "Carbamoyl phosphate-NL", "Carbamoyl phosphate-D-neg","Carbamoyl phosphate-I-pos","Carbamoyl phosphate-I-neg"]
},
"Aminoadipic acid": {
"ions": [332.1340, 286.0922, 330.1194, 162.0761, 160.0615],
"info": ["Aminoadipic acid-D", "Aminoadipic acid-NL", "Aminoadipic acid-D-neg", "Aminoadipic acid-I-pos", "Aminoadipic acid-I-neg"]
}
},
"scfas": {
"Formate": {
"ions": [47.0128, 44.9982, 91.0026],
"info": ["Formate-(+)", "Formate-(-)", "Formate dimer (+)"]
},
"Acetate": {
"ions": [61.0284, 59.0139],
"info": ["Acetate-(+)", "Acetate-(-)"]
},
"Butyrate": {
"ions": [89.0597, 87.04515],
"info": ["Butyrate-(+)", "Butyrate-(-)"]
},
"Propionate": {
"ions": [75.0441, 73.0295],
"info": ["Propionate-(+)", "Propionate-(-)"]
}
},
"flavonoids": {
"Apigenin": {
"ions":[],
"info":[]
},
"Catechin": {
"ions":[],
"info":[]
},
"Chrysin": {
"ions":[],
"info":[]
},
"Galangin": {
"ions":[],
"info":[]
},
"Genistein": {
"ions":[],
"info":[]
},
"Isorhamnetin": {
"ions":[],
"info":[]
},
"Kaempferol": {
"ions":[],
"info":[]
},
"Luteolin": {
"ions":[],
"info":[]
},
"Myricetin": {
"ions":[],
"info":[]
},
"Pinobanksin": {
"ions":[],
"info":[]
},
"Pinocembrin": {
"ions":[],
"info":[]
},
"Quercetin": {
"ions":[],
"info":[]
},
"Rutin": {
"ions":[],
"info":[]
}
},
"terpenoids": {
"Isoprene": {
"ions":[69.0699, 67.0554],
"info":["Isoprene-(+)", "Isoprene-(-)"]
},
"Linalool": {
"ions":[155.14304, 153.1285],
"info":["Linalool-(+)", "Linalool-(-)"]
},
"Menthol": {
"ions":[157.1587, 155.1441],
"info":["Menthol-(+)", "Menthol-(-)"]
},
"Farnesol": {
"ions":[223.2056, 221.1911],
"info":["Farnesol-(+)", "Farnesol-(-)"]
},
"Hydroxyserrulatenoate": {
"ions":[317.2112, 315.1965],
"info":["8-hydroxyserrulat-14-en-19-oic acid-(+)", "8-hydroxyserrulat-14-en-19-oic acid-(-)"]
},
"Eremogosane A": {
"ions":[247.0971],
"info":["Eremogosane A-(-)"]
},
"Eremogosane B": {
"ions":[277.1446],
"info":["Eremogosane B-(-)"]
},
"Eremogosane C": {
"ions":[333.2073],
"info":["Eremogosane C-(-)"]
},
"Eremogosane D1/D2": {
"ions":[347.1870],
"info":["Eremogosane D-(-)"]
},
"Eremogosane E": {
"ions":[341.1378],
"info":["Eremogosane E-(-)"]
},
"Eremogosane F": {
"ions":[341.1385],
"info":["Eremogosane F-(-)"]
},
"Eremogosane G": {
"ions":[347.1857],
"info":["Eremogosane G-(-)"]
},
"Eremogosane H": {
"ions":[315.1617],
"info":["Eremogosane H-(-)"]
},
"Eremogosane I": {
"ions":[289.1442],
"info":["Eremogosane I-(-)"]
},
"Eremogosane J": {
"ions":[345.2415],
"info":["Eremogosane J-(+)+Na+"]
},
"Eremogosane K": {
"ions":[317.2109],
"info":["Eremogosane K-(-)"]
},
"Eremogosane L": {
"ions":[331.1903],
"info":["Eremogosane L-(-)"]
},
"Eremogosane M": {
"ions":[335.1875],
"info":["Eremogosane M-(-)"]
},
"Eremogosane N": {
"ions":[345.2415],
"info":["Eremogosane N-(-)"]
}
},
"phenolic_acids": {
"Abscisic acid": {
"ions":[265.14344, 263.12888],
"info":["Abscisic acid-(+)", "Abscisic acid-(-)"]
},
"Caffeic acid": {
"ions":[181.04954, 179.03498],
"info":["Caffeic acid-(+)", "Caffeic acid-(-)"]
},
"Chlorogenic acid": {
"ions":[355.10236, 353.08781],
"info":["Chlorogenic acid-(+)", "Chlorogenic acid-(-)"]
},
"Cinnamic acid": {
"ions":[149.05971, 147.04515],
"info":["Cinnamic acid-(+)", "Cinnamic acid-(-)"]
},
"Ellagic acid": {
"ions":[303.01354, 300.99899],
"info":["Ellagic acid-(+)", "Ellagic acid-(-)"]
},
"Ferulic acid": {
"ions":[195.06519, 193.05063],
"info":["Ferulic acid-(+)", "Ferulic acid-(-)"]
},
"Gallic acid": {
"ions":[171.02880, 169.01425],
"info":["Gallic acid-(+)", "Gallic acid-(-)"]
},
"p-Coumaric acid": {
"ions":[165.05462, 163.04007],
"info":["p-Coumaric acid-(+)", "p-Coumaric acid-(-)"]
},
"Salicylic acid": {
"ions":[139.03897, 137.02442],
"info":["Salicylic acid-(+)", "Salicylic acid-(-)"]
},
"Protocatechuic acid": {
"ions":[155.03389, 153.01933],
"info":["Protocatechuic acid-(+)", "Protocatechuic acid-(-)"]
},
"Sinapinic acid": {
"ions":[225.07575, 223.06119],
"info":["Synapinic acid-(+)", "Sinapinic acid-(-)"]
},
"Syringic acid": {
"ions":[199.06010, 197.04555],
"info":["Syringic acid-(+)", "Syringic acid-(-)"]
},
"Vanillic acid": {
"ions":[169.04954, 167.03498],
"info":["Vanillic acid-(+)", "Vanillic acid-(-)"]
}
},
"fatty_acids": {
"Palmitic acid": {
"ions": [145.065, 143.0503],
"info": ["Palmitic acid-(+)", "Palmitic acid-(-)"]
},
"Myristic acid": {
"ions": [183.087, 181.0723],
"info": ["Myristic acid-(+)", "Myristic acid-(-)"]
},
"Ethylbutyrate": {
"ions": [137.0539, 136.0392],
"info": ["Ethylbutyrate-(+)", "Ethylbutyrate-(-)"]
}
},
"gasoline_components": {
"p-xylene": {
"ions":[51.0, 77.0, 105.0, 106.0, 91.0],
"info":[]
},
"n-nonane": {
"ions":[57.0, 71.0, 85.0, 127.0, 128.0],
"info":[]
},
"1,2,4-trimethylbenzene": {
"ions":[39.0, 77.0, 105.0, 119.0, 120.0],
"info":[]
},
"n-decane": {
"ions":[141.0, 99.0, 86.0, 85.0, 84.0],
"info":[]
},
"n-hexane": {
"ions":[57.0, 56.0, 43.0, 42.0, 40.0],
"info":[]
},
"n-heptane": {
"ions":[71.0, 57.0, 43.0, 41.0, 29.0],
"info":[]
},
"n-octane": {
"ions":[85.0, 71.0, 57.0, 56.0, 43.0],
"info":[]
},
"1,2,4,5-tetramethylbenzene": {
"ions":[134.0, 133.0, 119.0, 120.0, 91.0],
"info":[]
},
"n-tridecane": {
"ions":[85.0, 71.0, 57.0, 43.0, 41.0],
"info":[]
},
"methylnaphtalene": {
"ions":[142.0, 141.0, 115.0, 70.0, 140.0],
"info":[]
}
}
}