[{"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/3 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3beta-Acetoxyfern-9(11)-ene-12-one", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@]12CC[C@]([C@]3(C)C1CC[C@@H]2C(C)C)(C)C4CCC5C(C)(C)[C@@H](OC(C)=O)CCC5(C)C4=CC3=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "482.376", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718462", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "483.383545", "FORMULA": "C32H50O3", "INCHI": "InChI=1S/C32H50O3/c1-19(2)21-10-13-25-30(21,7)16-17-31(8)22-11-12-24-28(4,5)27(35-20(3)33)14-15-29(24,6)23(22)18-26(34)32(25,31)9/h18-19,21-22,24-25,27H,10-17H2,1-9H3/t21-,22?,24?,25?,27+,29?,30-,31-,32-/m1/s1", "INCHIAUX": "BPPPHUNQHQJHQW-XESCXVNUSA-N", "SELFIES": "[C][C@][C][C][C@][Branch2][Ring1][C][C@][Branch1][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][#Branch2][C][Branch1][C][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C][Ring1][N][Branch1][C][C][C][Ring1][P][=C][C][Ring2][Ring1][=N][=O]", "SPLASH": "splash10-001i-3720900000-442807a61d659e76a6eb"}, "peaks": [[55.054317474365234, 42387.05078125], [57.06987762451172, 23435.216796875], [67.05426025390625, 44530.84375], [69.06982421875, 58871.87890625], [71.41236114501953, 9874.087890625], [78.2214584350586, 13602.1845703125], [79.0542984008789, 45830.046875], [81.07005310058594, 108163.4375], [83.0853500366211, 17377.1953125], [89.8210220336914, 11874.681640625], [91.05406951904297, 83309.171875], [93.06993103027344, 117788.6015625], [95.04930877685547, 13700.4833984375], [95.08552551269531, 151486.515625], [105.06986999511719, 103941.5625], [107.07697296142578, 13694.875], [107.08561706542969, 164225.53125], [109.06478118896484, 11718.017578125], [109.10173797607422, 55025.11328125], [117.070068359375, 18098.650390625], [119.08570098876953, 91075.203125], [121.10118103027344, 85800.9765625], [123.11661529541016, 52146.3671875], [131.08567810058594, 39626.18359375], [133.1011199951172, 68641.9140625], [135.1170196533203, 159640.6875], [137.1326446533203, 45285.015625], [143.08604431152344, 20497.728515625], [145.1011962890625, 36959.0234375], [147.11688232421875, 54226.84375], [149.1327362060547, 72831.546875], [157.1009521484375, 31228.919921875], [159.1173858642578, 35915.97265625], [161.13233947753906, 41568.3203125], [163.14817810058594, 20919.791015625], [171.1173553466797, 26728.16796875], [173.13209533691406, 26808.599609375], [175.1486053466797, 32951.5625], [177.16378784179688, 61960.73828125], [185.13217163085938, 30976.005859375], [187.1480712890625, 28690.443359375], [189.16319274902344, 19476.662109375], [197.13319396972656, 16743.828125], [199.14808654785156, 16729.826171875], [211.14813232421875, 18584.11328125], [213.16261291503906, 15104.1279296875], [227.17979431152344, 15412.5517578125], [229.1962432861328, 57315.17578125], [229.2206573486328, 10440.64453125], [241.1943817138672, 13696.857421875], [243.2100372314453, 20469.2734375], [247.20452880859375, 26514.833984375], [250.70352172851562, 10948.9033203125], [253.1938018798828, 13365.962890625], [255.21202087402344, 21438.69140625], [257.2287292480469, 13276.080078125], [267.2108154296875, 21336.87890625], [269.2261047363281, 67791.0234375], [273.2203674316406, 14036.716796875], [281.2264099121094, 16020.970703125], [283.2419128417969, 23535.537109375], [285.2203674316406, 17932.921875], [286.8448486328125, 10681.345703125], [287.2366943359375, 57798.4296875], [299.2360534667969, 16576.341796875], [301.25225830078125, 29714.58203125], [405.3529968261719, 71007.9765625], [423.3622131347656, 210041.03125], [455.35382080078125, 13827.6689453125], [465.373291015625, 203638.46875], [483.3836975097656, 1233901.875], [484.385009765625, 25600.291015625]], "ms2_explained_intensity": 0.7018}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/11 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "alpha-Acetylconstictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(OC)C(C([H])=O)=C2OC(C(C(O)OC3=O)=C3C(O)=C4COC(C)=O)=C4O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "444.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718463", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "443.061562", "FORMULA": "C21H16O11", "INCHI": "InChI=1S/C21H16O11/c1-7-4-11(28-3)9(5-22)16-12(7)19(25)31-17-10(6-29-8(2)23)15(24)13-14(18(17)30-16)21(27)32-20(13)26/h4-5,21,24,27H,6H2,1-3H3", "INCHIAUX": "DAMFKFMEZQUFKW-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Ring1][N][O][C][Branch2][Ring1][#Branch2][C][Branch1][Branch2][C][Branch1][C][O][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][C][O][C][Branch1][C][C][=O][=C][Ring1][#Branch1][O][Ring2][Ring1][S]", "SPLASH": "splash10-052f-6155900000-1b350727dc18e72c9622"}, "peaks": [[50.6109619140625, 21426.5859375], [59.01386642456055, 2041313.75], [61.656776428222656, 24432.87109375], [64.32670593261719, 21340.310546875], [121.03076171875, 27414.025390625], [163.0409393310547, 41468.06640625], [167.05023193359375, 68244.2421875], [170.16029357910156, 23154.626953125], [183.04612731933594, 38207.171875], [191.52064514160156, 23860.92578125], [195.04458618164062, 89338.6484375], [196.0530548095703, 102012.7421875], [202.1625213623047, 24811.861328125], [211.0402374267578, 37686.63671875], [212.04830932617188, 25281.296875], [223.0395050048828, 54819.8125], [224.0481719970703, 133192.609375], [236.0479736328125, 117198.0078125], [239.03448486328125, 34540.35546875], [239.07044982910156, 60331.21484375], [240.04354858398438, 61108.50390625], [250.025390625, 63853.75], [251.03359985351562, 35627.44140625], [252.04302978515625, 281053.15625], [255.06646728515625, 23142.869140625], [267.0322570800781, 34669.0390625], [267.06597900390625, 166398.265625], [268.0381164550781, 77038.6953125], [280.0374450683594, 117740.171875], [283.0610656738281, 70647.34375], [295.0598449707031, 205121.71875], [296.0318908691406, 127839.265625], [309.003173828125, 26531.095703125], [311.0562744140625, 239651.09375], [324.0284423828125, 38290.46484375], [325.0351257324219, 68548.5078125], [339.0506896972656, 1334532.25], [357.06060791015625, 27687.970703125], [379.8879699707031, 25069.07421875], [383.04071044921875, 45218.7109375], [443.0616149902344, 2805476.5]], "ms2_explained_intensity": 0.6627}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/12 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "alpha-Acetylhypoconstictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(OC)C(C)=C2OC(C(C(O)OC3=O)=C3C(O)=C4COC(C)=O)=C4O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718464", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.081686", "FORMULA": "C21H18O10", "INCHI": "InChI=1S/C21H18O10/c1-7-5-11(27-4)8(2)16-12(7)19(24)30-17-10(6-28-9(3)22)15(23)13-14(18(17)29-16)21(26)31-20(13)25/h5,21,23,26H,6H2,1-4H3", "INCHIAUX": "SRDNMEWJNORVFP-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][Branch2][Ring1][#Branch2][C][Branch1][Branch2][C][Branch1][C][O][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][C][O][C][Branch1][C][C][=O][=C][Ring1][#Branch1][O][Ring2][Ring1][=C]", "SPLASH": "splash10-056r-9052800000-2fc849acb54b1f0655b9"}, "peaks": [[53.01023483276367, 593617.25], [59.01385498046875, 35781052.0], [81.0337905883789, 613507.8125], [81.66985321044922, 651649.5], [83.83552551269531, 657898.1875], [92.99844360351562, 844785.1875], [113.68637084960938, 591341.25], [153.84381103515625, 615344.0], [181.0653839111328, 842206.75], [197.06044006347656, 753174.5625], [209.06069946289062, 2447798.75], [210.06863403320312, 1612277.75], [222.0684356689453, 670857.9375], [232.3522491455078, 622625.125], [238.06365966796875, 2994021.75], [253.0877685546875, 3648199.25], [266.0586853027344, 4917752.5], [281.08245849609375, 2757078.0], [282.0533752441406, 1033624.25], [297.0769958496094, 1719855.5], [310.04827880859375, 1207885.75], [325.07147216796875, 10507060.0], [429.0823059082031, 39107068.0]], "ms2_explained_intensity": 0.6281}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/15 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Alectorialic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OCC2=CC(=C(C(=C2C(=O)O)O)C)O)O)C=O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "376.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718466", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "377.086365", "FORMULA": "C18H16O9", "INCHI": "InChI=1S/C18H16O9/c1-7-3-12(21)10(5-19)16(23)13(7)18(26)27-6-9-4-11(20)8(2)15(22)14(9)17(24)25/h3-5,20-23H,6H2,1-2H3,(H,24,25)", "INCHIAUX": "AUHQGXIVPHNDEE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][O][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][S][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][O][O][C][=O][O]", "SPLASH": "splash10-0059-0911000000-49bb2a90deda52e18949"}, "peaks": [[53.03855895996094, 11689.0361328125], [57.069515228271484, 6370.7841796875], [60.51006317138672, 6071.28564453125], [65.03866577148438, 11172.92578125], [67.01787567138672, 101064.90625], [67.02204895019531, 10530.314453125], [67.05419158935547, 13221.7685546875], [68.99703216552734, 14779.9560546875], [69.75562286376953, 5896.3544921875], [77.03873443603516, 19193.498046875], [79.05431365966797, 34974.81640625], [83.01278686523438, 10359.5986328125], [91.0540542602539, 9744.80859375], [93.0335922241211, 18584.7578125], [95.04943084716797, 37884.609375], [105.04447174072266, 12118.1455078125], [107.0492172241211, 47199.6875], [108.0136947631836, 6200.5986328125], [109.02845001220703, 13824.3486328125], [110.03585052490234, 8370.32421875], [121.02828979492188, 11359.896484375], [123.04434204101562, 10511.958984375], [125.05936431884766, 17348.677734375], [129.06983947753906, 11947.5107421875], [131.08567810058594, 10184.734375], [135.0440673828125, 415707.3125], [137.0599365234375, 16610.888671875], [149.0233917236328, 14020.369140625], [157.0642852783203, 7526.4296875], [159.080078125, 16849.427734375], [160.0514373779297, 7767.109375], [161.0592041015625, 10356.302734375], [163.03904724121094, 165315.15625], [175.07518005371094, 18054.080078125], [177.0182647705078, 186066.53125], [179.03387451171875, 1267577.5], [181.0495147705078, 1148441.125], [187.075439453125, 23151.1171875], [191.0342559814453, 37253.0], [195.02883911132812, 107182.5703125], [197.04434204101562, 102465.703125], [203.0703582763672, 17551.23828125], [209.04405212402344, 63421.765625], [245.07960510253906, 7002.55908203125], [271.0600891113281, 351750.9375], [273.7276306152344, 5834.2314453125], [292.15509033203125, 6626.12841796875], [313.07415771484375, 11819.689453125], [315.0865783691406, 132838.40625], [325.7375793457031, 5970.7744140625], [333.0979919433594, 74219.96875], [341.0658264160156, 188008.21875], [359.07635498046875, 184399.875], [377.08740234375, 32653.607421875]], "ms2_explained_intensity": 0.9796}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/16 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Alectorialin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OCC2=CC(=C(C(=C2)O)C)O)O)C=O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "332.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718467", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "333.096608", "FORMULA": "C17H16O7", "INCHI": "InChI=1S/C17H16O7/c1-8-3-14(21)11(6-18)16(22)15(8)17(23)24-7-10-4-12(19)9(2)13(20)5-10/h3-6,19-22H,7H2,1-2H3", "INCHIAUX": "OFGVBNPUDVPMGT-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch2][Ring1][S][C][=Branch2][Ring1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][O][C][=O][O]", "SPLASH": "splash10-000i-1900000000-2c62c8cd3dc53bcd031e"}, "peaks": [[53.03849411010742, 96461.859375], [54.341156005859375, 38941.3046875], [55.01803207397461, 90897.5625], [65.03860473632812, 577861.875], [67.017822265625, 56461.7109375], [67.05406188964844, 98542.484375], [68.997314453125, 45781.453125], [69.03340911865234, 71397.40625], [74.9156494140625, 46839.91796875], [76.58760833740234, 42114.74609375], [78.13804626464844, 38943.20703125], [79.01795959472656, 314155.8125], [79.05420684814453, 578979.5625], [81.0699691772461, 697046.1875], [83.0129623413086, 87384.6796875], [89.79769897460938, 44964.90234375], [91.0542221069336, 1871320.5], [94.04130554199219, 84954.6484375], [95.04922485351562, 176933.109375], [109.06465911865234, 476095.625], [119.04908752441406, 316021.53125], [121.0279541015625, 55759.96484375], [137.05966186523438, 31457100.0], [155.06993103027344, 67364.8359375], [159.54571533203125, 44582.6953125], [177.0181121826172, 306476.21875], [179.03369140625, 1999797.875], [189.05581665039062, 76648.1015625], [191.0337371826172, 89901.6328125], [195.02919006347656, 119009.7421875], [197.04483032226562, 57319.61328125], [209.04501342773438, 131242.3125], [297.0776062011719, 54988.60546875], [315.08697509765625, 331149.0], [333.0970764160156, 1989681.5]], "ms2_explained_intensity": 0.9473}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/17 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "alpha-Alectoronic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC(CC1=C2C(OC3=C(OC2=O)C=C(O)C4=C3C[C@](CCCCC)(O)OC4=O)=CC(O)=C1)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "512.205", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718468", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "513.211352", "FORMULA": "C28H32O9", "INCHI": "InChI=1S/C28H32O9/c1-3-5-7-9-17(29)11-16-12-18(30)13-21-23(16)26(32)36-22-14-20(31)24-19(25(22)35-21)15-28(34,37-27(24)33)10-8-6-4-2/h12-14,30-31,34H,3-11,15H2,1-2H3/t28-/m1/s1", "INCHIAUX": "WXVYEDQSVKIIFW-MUUNZHRXSA-N", "SELFIES": "[C][C][C][C][C][C][Branch2][Branch1][Branch1][C][C][=C][C][Branch2][Ring2][Branch1][O][C][=C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][C@][Branch1][=Branch1][C][C][C][C][C][Branch1][C][O][O][C][Ring1][N][=O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=N][=O]", "SPLASH": "splash10-01ot-1114940000-d7487a40488e7414246e"}, "peaks": [[62.562522888183594, 610975.0], [71.08560180664062, 6526580.0], [92.31932830810547, 579178.25], [99.08036041259766, 4565156.0], [123.04412841796875, 795712.25], [135.0449676513672, 579409.375], [135.47715759277344, 670137.75], [150.0316162109375, 2737341.0], [152.7776336669922, 564068.4375], [163.03831481933594, 1126484.625], [192.04150390625, 991205.75], [205.2020263671875, 611815.8125], [229.05125427246094, 686548.0625], [248.10476684570312, 1539262.375], [271.060546875, 727591.375], [273.072998046875, 801025.375], [297.0393371582031, 1689499.75], [299.0559387207031, 2173940.25], [311.0577087402344, 586290.4375], [329.1386413574219, 1086445.0], [352.26531982421875, 686803.25], [355.11669921875, 2899095.5], [369.1334533691406, 2604186.5], [371.1485290527344, 2808202.25], [379.1184387207031, 3621147.5], [397.1287841796875, 19307390.0], [415.1387023925781, 1883867.875], [421.12774658203125, 619186.0625], [425.12030029296875, 1030995.625], [427.20855712890625, 1894074.75], [451.2129211425781, 2411238.75], [453.1913757324219, 16373646.0], [469.22491455078125, 1986576.375], [477.1888122558594, 4499853.0], [495.2017517089844, 35934804.0], [513.212646484375, 30743674.0], [513.31005859375, 1006805.125], [519.7119750976562, 697195.75]], "ms2_explained_intensity": 0.7699}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/18 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "beta-Alectoronic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC(CC1=C2C(OC3=C(OC2=O)C=C(O)C4=C3C[C@@](CCCCC)(O)OC4=O)=CC(O)=C1)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "512.205", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718469", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "513.211132", "FORMULA": "C28H32O9", "INCHI": "InChI=1S/C28H32O9/c1-3-5-7-9-17(29)11-16-12-18(30)13-21-23(16)26(32)36-22-14-20(31)24-19(25(22)35-21)15-28(34,37-27(24)33)10-8-6-4-2/h12-14,30-31,34H,3-11,15H2,1-2H3/t28-/m0/s1", "INCHIAUX": "WXVYEDQSVKIIFW-NDEPHWFRSA-N", "SELFIES": "[C][C][C][C][C][C][Branch2][Branch1][Branch1][C][C][=C][C][Branch2][Ring2][Branch1][O][C][=C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][C@@][Branch1][=Branch1][C][C][C][C][C][Branch1][C][O][O][C][Ring1][N][=O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=N][=O]", "SPLASH": "splash10-03dj-0730790000-09f7f813b6b9062f13c6"}, "peaks": [[67.0539779663086, 310350.84375], [76.52882385253906, 238759.140625], [81.06990051269531, 779219.1875], [91.0541000366211, 435912.46875], [95.04907989501953, 565050.5625], [95.0855941772461, 324103.78125], [121.02823638916016, 467818.5], [122.03655242919922, 912065.375], [123.0439453125, 3229300.0], [135.0441131591797, 743030.6875], [149.05947875976562, 410839.625], [150.03115844726562, 12088166.0], [151.039306640625, 316995.21875], [161.0601043701172, 383633.6875], [163.0391845703125, 2269279.75], [164.04653930664062, 466151.65625], [166.0265655517578, 286264.46875], [168.0409393310547, 318763.21875], [177.01803588867188, 422275.53125], [177.05416870117188, 585976.1875], [187.07582092285156, 301056.84375], [191.0330810546875, 888308.875], [192.0417022705078, 2745871.0], [193.27833557128906, 250805.765625], [197.0594024658203, 716999.9375], [205.0499267578125, 387727.5625], [211.07479858398438, 301630.75], [212.083251953125, 462336.5625], [215.07090759277344, 880878.0], [221.1172332763672, 1270888.5], [229.08477783203125, 487014.1875], [230.09384155273438, 1612773.625], [247.09703063964844, 1307215.125], [248.07518005371094, 428671.6875], [248.10446166992188, 4176815.0], [249.11126708984375, 1231009.625], [261.11151123046875, 536423.6875], [321.7790832519531, 238410.984375], [326.3338928222656, 274728.96875], [351.1231994628906, 803975.375], [355.8506774902344, 249823.203125], [369.1329345703125, 434248.65625], [377.1390686035156, 322808.8125], [397.1296081542969, 755174.375], [449.19744873046875, 1119230.25], [451.2115173339844, 504602.5625], [461.0134582519531, 238887.6875], [469.22265625, 3067959.75], [477.1923522949219, 2231252.25], [495.20147705078125, 20491122.0], [496.20758056640625, 396904.0], [513.2120971679688, 31733736.0]], "ms2_explained_intensity": 0.6837}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/19 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Allorhizin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(C)=C2OC(C(C([H])=O)=C(Cl)C(OC)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "396.017", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718470", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "395.009125", "FORMULA": "C18H14Cl2O6", "INCHI": "InChI=1S/C18H14Cl2O6/c1-6-10-14(7(2)13(22)11(6)19)25-17-9(5-21)12(20)15(24-4)8(3)16(17)26-18(10)23/h5,22H,1-4H3", "INCHIAUX": "LQJWIBZWOALGCL-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0002-0009000000-5c7d491f4d56f6dd4254"}, "peaks": [[154.22496032714844, 50255.48828125], [195.0453643798828, 68502.15625], [196.05416870117188, 49265.38671875], [206.0166473388672, 60031.90625], [208.05319213867188, 69707.09375], [223.03988647460938, 85166.1640625], [231.0216827392578, 108848.65625], [236.0478973388672, 53858.5234375], [259.0172119140625, 136471.0625], [264.0437316894531, 82408.6484375], [271.0180969238281, 127643.6171875], [272.0247497558594, 107900.5625], [288.0184326171875, 62552.1953125], [299.0113525390625, 48849.92578125], [300.01934814453125, 213993.46875], [305.02105712890625, 63943.15234375], [307.999755859375, 58452.36328125], [316.015380859375, 557737.75], [317.0225830078125, 51758.9140625], [331.0374755859375, 322061.25], [335.9963684082031, 2164050.75], [344.0081787109375, 582580.6875], [345.0168762207031, 107597.03125], [351.0184326171875, 263449.375], [351.9919738769531, 84397.578125], [358.9754943847656, 77467.4296875], [359.03240966796875, 1576926.5], [395.0090026855469, 7697132.5]], "ms2_explained_intensity": 0.476}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/20 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Alternariol", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "258.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718471", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "259.059645", "FORMULA": "C14H10O5", "INCHI": "InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3", "INCHIAUX": "CEBXXEKPIIDJHL-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][Ring1][=N][O]", "SPLASH": "splash10-0a4i-0190000000-565530146e6fa2c7eaec"}, "peaks": [[53.97030258178711, 1554651.5], [68.99713897705078, 7322477.0], [89.27324676513672, 1586344.25], [92.99646759033203, 1267436.625], [113.43448638916016, 1365705.25], [115.05435180664062, 2184817.0], [126.70751953125, 1262432.625], [128.0623779296875, 3515752.0], [129.06971740722656, 4214274.0], [131.084716796875, 1582750.625], [139.0538787841797, 2132126.75], [157.06471252441406, 5806087.5], [161.05972290039062, 5850660.5], [167.04916381835938, 1665850.5], [171.2496795654297, 1438747.375], [185.0597381591797, 22642838.0], [200.0478515625, 1595933.875], [203.14974975585938, 1483776.0], [213.05499267578125, 13885654.0], [216.04058837890625, 1574830.875], [217.05032348632812, 2914948.5], [241.0497589111328, 5162062.0], [244.0374298095703, 9314968.0], [259.0600280761719, 350199232.0]], "ms2_explained_intensity": 0.2052}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/24 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Anziaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718473", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.190815", "FORMULA": "C24H30O7", "INCHI": "InChI=1S/C24H30O7/c1-3-5-7-9-15-11-17(25)13-19(26)22(15)24(30)31-18-12-16(10-8-6-4-2)21(23(28)29)20(27)14-18/h11-14,25-27H,3-10H2,1-2H3,(H,28,29)", "INCHIAUX": "BEFYPHLCGVCBFF-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][C][C][C][C]", "SPLASH": "splash10-00di-0290000000-3576170a4cb4967f80e7"}, "peaks": [[56.85053634643555, 317682.8125], [61.68740463256836, 306051.78125], [63.02399444580078, 940243.8125], [79.05525207519531, 600667.375], [81.03458404541016, 3022091.0], [91.0189437866211, 6480211.0], [92.92750549316406, 251325.734375], [105.0346908569336, 788513.0625], [122.03684997558594, 1520181.625], [135.08094787597656, 411712.3125], [135.11798095703125, 4367702.5], [137.09722900390625, 9550433.0], [161.0972900390625, 2582460.0], [179.10777282714844, 19046660.0], [205.08700561523438, 10826482.0], [205.1121063232422, 435253.65625], [223.0974578857422, 135905728.0], [263.438720703125, 299351.03125], [341.2110900878906, 302206.71875], [355.2444152832031, 286385.9375], [358.9479675292969, 279480.46875], [360.4561462402344, 255651.140625], [390.620361328125, 267467.53125], [417.32684326171875, 266281.8125], [429.1912841796875, 12454087.0]], "ms2_explained_intensity": 0.9272}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/25 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Aphthosin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC4=CC(=C(C(=C4)C)C(=O)OC)O)O)O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "646.169", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718474", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "645.161398", "FORMULA": "C34H30O13", "INCHI": "InChI=1S/C34H30O13/c1-15-7-19(43-5)11-23(35)28(15)32(40)46-21-9-17(3)30(25(37)13-21)34(42)47-22-10-18(4)29(26(38)14-22)33(41)45-20-8-16(2)27(24(36)12-20)31(39)44-6/h7-14,35-38H,1-6H3", "INCHIAUX": "VIOAANSIBLJPLO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][=Branch1][P][=C][C][=Branch2][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][O][O][O][O][C]", "SPLASH": "splash10-052b-0930100000-968f49b96bad5c830505"}, "peaks": [[69.85863494873047, 5644.79345703125], [88.58423614501953, 5488.58740234375], [105.03450775146484, 57900.26953125], [122.02664947509766, 5692.994140625], [127.73545837402344, 5818.1005859375], [149.0243682861328, 117558.3984375], [167.0349884033203, 18448.9140625], [255.06582641601562, 37257.52734375], [299.0555419921875, 45983.0], [331.0816650390625, 14202.8369140625], [463.0980529785156, 5850.6748046875], [481.11260986328125, 18298.966796875], [645.1609497070312, 14571.4736328125], [668.7564086914062, 6229.783203125]], "ms2_explained_intensity": 0.879}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/26 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Argopsin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "396.017", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718475", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "395.009094", "FORMULA": "C18H14Cl2O6", "INCHI": "InChI=1S/C18H14Cl2O6/c1-6-10-17(9(5-21)13(22)11(6)19)25-15-7(2)12(20)14(24-4)8(3)16(15)26-18(10)23/h5,22H,1-4H3", "INCHIAUX": "SNNDIPJEAQAKTJ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][=O][O][C][=C][Branch2][Ring1][Branch2][C][=Branch2][Ring1][Ring1][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][O][C][Ring2][Ring1][C][=O][C][O][C][Cl][C]", "SPLASH": "splash10-0002-1009000000-2b27b7ef4b13b174e934"}, "peaks": [[67.8665771484375, 5463.072265625], [68.9982681274414, 44802.20703125], [138.9960174560547, 5177.9560546875], [170.0152587890625, 6297.48095703125], [198.51361083984375, 5184.3330078125], [204.96566772460938, 4808.369140625], [248.6395721435547, 5696.69873046875], [308.002197265625, 21974.248046875], [316.0145568847656, 12811.8505859375], [331.0361633300781, 9942.3056640625], [335.9964599609375, 26606.513671875], [351.0192565917969, 8916.08984375], [358.9834899902344, 6537.35205078125], [359.0299377441406, 27767.712890625], [395.00933837890625, 267441.15625]], "ms2_explained_intensity": 0.3681}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/27 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Arthoniaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)OC)C(=O)O)CC(=O)CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "528.236", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718476", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "527.228516", "FORMULA": "C29H36O9", "INCHI": "InChI=1S/C29H36O9/c1-4-6-8-10-20(30)12-18-14-22(32)16-24(33)26(18)29(36)38-23-15-19(13-21(31)11-9-7-5-2)27(28(34)35)25(17-23)37-3/h14-17,32-33H,4-13H2,1-3H3,(H,34,35)", "INCHIAUX": "DGXLEDCXMIJNPJ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][C][=C][C][=Branch1][P][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][C][C][C]", "SPLASH": "splash10-00kb-1390000000-6fbfd820af64671b6fde"}, "peaks": [[63.02399826049805, 118414.0859375], [65.00321197509766, 39163.78125], [68.11149597167969, 16923.65625], [78.93340301513672, 19251.66796875], [81.03457641601562, 370536.375], [83.8965835571289, 23576.220703125], [105.03459167480469, 379896.8125], [122.03730773925781, 276030.59375], [123.0451431274414, 233487.1875], [137.06117248535156, 138617.203125], [137.09716796875, 69945.1328125], [146.03768920898438, 129875.9609375], [149.02435302734375, 480762.59375], [150.6076202392578, 18582.33203125], [161.0975341796875, 26855.861328125], [163.23179626464844, 15735.6259765625], [167.03536987304688, 51175.6796875], [190.0287322998047, 18239.83203125], [221.11849975585938, 188687.53125], [227.0709228515625, 23666.400390625], [228.07814025878906, 24291.115234375], [235.13380432128906, 240956.9375], [243.10211181640625, 55115.7578125], [247.09750366210938, 2266480.75], [265.10797119140625, 1999932.375], [279.12408447265625, 245652.328125], [341.17529296875, 76790.8203125], [439.2488098144531, 72088.0703125], [527.2297973632812, 62195.0234375]], "ms2_explained_intensity": 0.9797}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/28 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Arthothelin or 2,4,5-Trichloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)O)Cl)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "359.936", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718477", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "358.928192", "FORMULA": "C14H7Cl3O5", "INCHI": "InChI=1S/C14H7Cl3O5/c1-3-2-4(18)7(15)13-5(3)10(19)6-11(20)8(16)12(21)9(17)14(6)22-13/h2,18,20-21H,1H3", "INCHIAUX": "NTAXLEHKEDVPRK-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][#C][=C][Branch1][O][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][Cl][O][Cl][O][Cl][O]", "SPLASH": "splash10-0a4i-0019000000-7d01a999dc3e214ea956"}, "peaks": [[79.95606231689453, 762157.1875], [86.09022521972656, 631429.875], [116.1064682006836, 631073.875], [138.9948272705078, 1035830.625], [148.42864990234375, 720889.4375], [167.0144805908203, 1554351.875], [174.9952392578125, 1557445.0], [182.9854736328125, 2291120.75], [191.86231994628906, 665413.5], [195.0091552734375, 1423566.75], [202.9912567138672, 2017674.0], [230.9862060546875, 5510624.5], [231.9932098388672, 875708.5], [258.97894287109375, 1681806.625], [266.9622497558594, 6491705.5], [281.10076904296875, 646730.0625], [286.97589111328125, 939543.0], [294.95697021484375, 2296938.0], [357.4090576171875, 743577.125], [358.92840576171875, 132374672.0]], "ms2_explained_intensity": 0.1679}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/29 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Ascomatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(O)=O)C(OC)=CC2=C1C3=C(C)C=C(OC)C=C3O2", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "300.1", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718478", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "299.092302", "FORMULA": "C17H16O5", "INCHI": "InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)15-9(2)16(17(18)19)11(21-4)7-13(15)22-12/h5-7H,1-4H3,(H,18,19)", "INCHIAUX": "AVVSZZOYGZWHMW-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][Ring1][N]", "SPLASH": "splash10-004i-0090000000-2caf02acbbc1c3cc6d7d"}, "peaks": [[55.60424041748047, 711591.75], [78.17806243896484, 559430.75], [128.6241912841797, 636589.9375], [130.23828125, 712135.125], [181.0651092529297, 887045.0625], [195.08116149902344, 743402.4375], [196.05223083496094, 971204.0625], [210.06875610351562, 57674172.0], [211.0762481689453, 1240004.375], [213.054443359375, 1089998.5], [225.0922088623047, 144450384.0], [228.14601135253906, 618615.9375], [248.41693115234375, 627709.875], [255.10279846191406, 46010168.0], [299.092529296875, 21665304.0]], "ms2_explained_intensity": 0.9084}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/30 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Asemone or 4,5,7-Trichloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C2=O)C(=CC(=C3Cl)O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "359.936", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718479", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "360.943207", "FORMULA": "C14H7Cl3O5", "INCHI": "InChI=1S/C14H7Cl3O5/c1-3-6-11(20)7-4(18)2-5(19)9(16)14(7)22-13(6)10(17)12(21)8(3)15/h2,18-19,21H,1H3", "INCHIAUX": "FQWPRMRWVYNNSY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][Cl][O][C][=C][Branch1][Branch1][C][Ring1][N][=O][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][Cl][O][O]", "SPLASH": "splash10-03di-0019000000-86e88a5abb627404d794"}, "peaks": [[58.99764633178711, 145269.265625], [102.35545349121094, 132965.53125], [199.03973388671875, 239917.65625], [201.10902404785156, 148116.859375], [206.01283264160156, 232421.390625], [234.0076904296875, 511497.84375], [235.015380859375, 648440.625], [262.0019836425781, 634218.125], [263.0108947753906, 3138705.0], [268.9768981933594, 193826.59375], [279.9681091308594, 199992.796875], [291.00616455078125, 1355500.875], [295.96282958984375, 229196.953125], [296.9719543457031, 1048453.75], [297.97943115234375, 810018.875], [323.0462341308594, 152021.0625], [324.96636962890625, 1897470.25], [325.97467041015625, 4537986.5], [330.4132385253906, 163598.59375], [360.943359375, 45920932.0]], "ms2_explained_intensity": 0.2515}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/31 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Atranorin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "374.1", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718480", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "373.092277", "FORMULA": "C19H18O8", "INCHI": "InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3", "INCHIAUX": "YLOYKYXNDHOHHT-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=C][=C][Branch2][Ring2][Branch2][C][=Branch2][Ring2][Ring1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][C][O][C][=O][O]", "SPLASH": "splash10-03fs-0900000000-475748a83db8426d4103"}, "peaks": [[58.86362075805664, 36147.11328125], [63.02405548095703, 69573.7421875], [65.00340270996094, 182010.390625], [68.99820709228516, 676609.4375], [77.0395278930664, 53882.8515625], [82.96883392333984, 34600.296875], [89.0394058227539, 38078.68359375], [96.1164779663086, 36501.75], [105.0345230102539, 433285.625], [107.01396942138672, 110111.984375], [107.05047607421875, 35482.32421875], [109.02978515625, 48827.92578125], [119.05028533935547, 3047827.25], [123.04580688476562, 49774.9921875], [133.02944946289062, 636982.0625], [151.0398712158203, 95053.4765625], [160.7031707763672, 35557.85546875], [163.04014587402344, 7907779.5], [177.01939392089844, 7344314.5], [181.05091857910156, 393303.90625], [195.06634521484375, 4441547.5], [226.48924255371094, 42527.59375], [310.3688049316406, 35788.86328125], [341.0623474121094, 42737.703125], [357.9210510253906, 41898.36328125], [372.94281005859375, 56568.7109375], [373.0933532714844, 530996.6875]], "ms2_explained_intensity": 0.9662}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/32 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Baeomycesic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "374.1", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718481", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "373.091857", "FORMULA": "C19H18O8", "INCHI": "InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24)", "INCHIAUX": "DUIBXZLCROUOFD-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][O][C][=Branch1][C][=O][C][=C][Branch1][S][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][C][=O][O]", "SPLASH": "splash10-001i-0902000000-02e5b1c120c4cd1c9c69"}, "peaks": [[55.01897048950195, 1672803.125], [56.120506286621094, 785796.375], [72.01287078857422, 676740.75], [74.14393615722656, 617867.625], [77.03950500488281, 818683.5], [81.03462982177734, 1537051.625], [86.35523223876953, 775452.0625], [93.0709228515625, 3311869.25], [95.05052185058594, 1117391.75], [119.05028533935547, 14096657.0], [137.06068420410156, 16427306.0], [163.04019165039062, 19443378.0], [181.0507049560547, 79097528.0], [209.0455322265625, 2767257.75], [329.10107421875, 881840.4375], [373.0922546386719, 28136060.0]], "ms2_explained_intensity": 0.82}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/33 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Barbatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "360.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718482", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.112640", "FORMULA": "C19H20O7", "INCHI": "InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)", "INCHIAUX": "NMKBRSYSHBPUPY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][N][=C][Branch2][Ring2][#Branch1][C][=Branch2][Ring2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][Ring2][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][C][O][C][O][C]", "SPLASH": "splash10-001i-0902000000-e474d43841b84584212c"}, "peaks": [[55.018890380859375, 1101015.75], [60.906856536865234, 630742.25], [62.50688934326172, 686361.5625], [81.03438568115234, 901403.4375], [93.07097625732422, 3028390.0], [119.05027770996094, 8299929.5], [120.67237854003906, 767137.25], [137.06085205078125, 17858560.0], [163.04022216796875, 43517652.0], [181.05072021484375, 138983344.0], [287.00927734375, 603924.75], [319.0512390136719, 700306.5625], [359.113525390625, 65336336.0]], "ms2_explained_intensity": 0.7567}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/34 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Barbatolin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OCC1=CC(O)=C(C([H])=O)C(O)=C1)C2=C(C)C=C(O)C(C([H])=O)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "346.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718483", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "345.060800", "FORMULA": "C17H14O8", "INCHI": "InChI=1S/C17H14O8/c1-8-2-12(20)11(6-19)16(23)15(8)17(24)25-7-9-3-13(21)10(5-18)14(22)4-9/h2-6,20-23H,7H2,1H3", "INCHIAUX": "UMUVVQVTFYMPPV-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch2][O][C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][H][=O][C][Branch1][C][O][=C][Ring1][O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Ring1][O][O]", "SPLASH": "splash10-0002-1904000000-494da5e4c7b557230ee4"}, "peaks": [[53.22981643676758, 335886.46875], [68.99830627441406, 1174392.25], [79.05547332763672, 1610353.25], [81.03470611572266, 1604350.5], [90.7326431274414, 270632.84375], [97.02951049804688, 390429.875], [105.03487396240234, 1303171.875], [116.99153900146484, 264692.25], [123.04524993896484, 6793010.5], [133.02960205078125, 432442.125], [149.02493286132812, 1162830.625], [151.04014587402344, 2631908.25], [161.32467651367188, 290667.96875], [167.03494262695312, 4863787.5], [177.01943969726562, 6114646.5], [187.07652282714844, 865745.875], [189.056396484375, 829169.75], [193.0136260986328, 267650.90625], [195.030029296875, 20512280.0], [203.07135009765625, 331885.6875], [231.0693817138672, 371567.90625], [273.0774841308594, 2454246.0], [299.05584716796875, 787804.375], [301.07208251953125, 5268553.5], [317.06781005859375, 432475.0], [327.0542297363281, 306029.28125], [337.23870849609375, 322947.5], [345.0614013671875, 16458880.0]], "ms2_explained_intensity": 0.7665}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/35 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Chlorolecideoidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(Cl)=C2OC(C(C)=C(C(OC)=O)C(O)=C3Cl)=C3O1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "431.957", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718484", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "432.964050", "FORMULA": "C17H11Cl3O7", "INCHI": "InChI=1S/C17H11Cl3O7/c1-4-7-14(10(20)12(22)8(4)18)26-13-5(2)6(16(23)25-3)11(21)9(19)15(13)27-17(7)24/h21-22H,1-3H3", "INCHIAUX": "CEVXIEGSMSMJTM-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][Cl][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-00e9-0128900000-f78f8b3cdeca080e502f"}, "peaks": [[102.95824432373047, 290292.15625], [115.05406951904297, 218076.0], [121.9569320678711, 94469.0859375], [126.0457992553711, 103319.1171875], [149.01498413085938, 579399.9375], [150.02413940429688, 110349.359375], [162.02391052246094, 194767.28125], [177.01116943359375, 117887.765625], [178.01773071289062, 391051.40625], [184.99229431152344, 185739.890625], [185.7522430419922, 92829.6796875], [202.01805114746094, 98046.65625], [205.0045623779297, 224637.9375], [206.0125732421875, 254994.109375], [212.98692321777344, 419020.78125], [218.01327514648438, 242354.125], [219.01976013183594, 122444.6484375], [240.98268127441406, 701729.8125], [252.98182678222656, 420981.34375], [264.98150634765625, 144409.25], [268.9767761230469, 809085.125], [280.9765930175781, 348665.3125], [281.985107421875, 400792.5625], [292.9763488769531, 170706.703125], [296.9737854003906, 339134.25], [298.98516845703125, 206032.15625], [308.9720764160156, 343533.96875], [309.9793395996094, 247386.109375], [316.95147705078125, 449426.25], [324.9667053222656, 6449759.0], [336.96875, 100846.53125], [342.97784423828125, 317291.625], [344.94915771484375, 929663.6875], [356.9482421875, 2102180.5], [364.9623718261719, 138504.84375], [372.94354248046875, 4267524.0], [400.93798828125, 2191464.75], [418.9490051269531, 3951306.0], [419.0055236816406, 64629.171875], [432.9645690917969, 9658395.0]], "ms2_explained_intensity": 0.7425}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/36 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Boninic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2OC)OC)CCC)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "460.21", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718485", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "459.201853", "FORMULA": "C25H32O8", "INCHI": "InChI=1S/C25H32O8/c1-6-8-9-11-16-13-19(32-5)23(22(26)21(16)24(27)28)33-25(29)20-15(10-7-2)12-17(30-3)14-18(20)31-4/h12-14,26H,6-11H2,1-5H3,(H,27,28)", "INCHIAUX": "GOWJVQGHIKADDP-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][C][C][C][O][C]", "SPLASH": "splash10-0a4i-0640900000-6335c4ac5f91354c7abb"}, "peaks": [[53.751075744628906, 279685.71875], [68.45398712158203, 336917.15625], [74.30916595458984, 303572.34375], [86.21304321289062, 308915.75], [90.46565246582031, 328851.21875], [109.02937316894531, 2265649.75], [110.08415222167969, 290148.75], [137.02447509765625, 43203964.0], [138.03253173828125, 1498484.375], [151.04098510742188, 381518.625], [165.09210205078125, 6944360.5], [165.10841369628906, 572993.125], [191.1085205078125, 309714.46875], [193.08700561523438, 4640406.0], [194.0949249267578, 44897252.0], [195.10227966308594, 899954.0], [208.1105194091797, 2615992.75], [209.11842346191406, 58564480.0], [223.096923828125, 280854.65625], [223.10440063476562, 386259.9375], [223.13389587402344, 4642628.0], [237.07554626464844, 384283.75], [252.10081481933594, 879773.625], [253.10833740234375, 1220572.875], [400.18902587890625, 1344487.125], [415.21197509765625, 1350917.375], [459.2022705078125, 135602656.0], [460.2078857421875, 441025.3125], [468.77227783203125, 264235.59375]], "ms2_explained_intensity": 0.559}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/37 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Boryquinone or 3-Ethyl-2,5,7,8-tetrahydroxy-6-methylnaphtho-1,4-quinone, 6-Methylnorcristazarin\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C(CC)=C(O)C(C2=C1C(O)=C(C)C(O)=C2O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "264.063", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718486", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "263.056000", "FORMULA": "C13H12O6", "INCHI": "InChI=1S/C13H12O6/c1-3-5-10(16)6-7(13(19)11(5)17)12(18)9(15)4(2)8(6)14/h14-15,17-18H,3H2,1-2H3", "INCHIAUX": "AXJZCFOOCLKHHS-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][=O]", "SPLASH": "splash10-03di-0090000000-10eae1182c9dfad88d60"}, "peaks": [[50.19059753417969, 51826.140625], [76.83892059326172, 50677.140625], [113.79285430908203, 53435.3203125], [135.9282989501953, 55115.3359375], [175.03970336914062, 61288.74609375], [191.03477478027344, 86482.5625], [191.0713653564453, 66702.8125], [203.034912109375, 157808.53125], [209.72232055664062, 57113.453125], [217.05126953125, 108392.140625], [219.03009033203125, 1221775.625], [220.0382080078125, 614185.125], [235.0620880126953, 387127.28125], [245.04598999023438, 86078.8984375], [248.0330352783203, 206628.203125], [263.0562438964844, 9804748.0], [264.05975341796875, 98323.7421875]], "ms2_explained_intensity": 0.2276}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/39 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Brialmontin 1", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C)OC)C)OC)C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718488", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.186269", "FORMULA": "C22H28O5", "INCHI": "InChI=1S/C22H28O5/c1-11-10-17(24-7)15(5)20(12(11)2)27-22(23)18-13(3)14(4)19(25-8)16(6)21(18)26-9/h10H,1-9H3", "INCHIAUX": "RTPOSGIWSAXENH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][#Branch2][=C][Branch2][Ring2][Branch1][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][O][C][C][O][C][C][O][C]", "SPLASH": "splash10-00di-0209000000-cf20234df8ef139094ca"}, "peaks": [[51.33230972290039, 5399.08203125], [51.74369430541992, 5235.94384765625], [98.3193130493164, 6700.154296875], [103.8817138671875, 6853.880859375], [110.35768127441406, 5789.2939453125], [116.9292221069336, 7563.57177734375], [150.06866455078125, 140292.4375], [163.0767364501953, 20827.0], [165.09228515625, 271683.21875], [176.04849243164062, 13338.1044921875], [191.07199096679688, 66548.0078125], [237.47525024414062, 6090.17431640625], [237.5058135986328, 5537.26220703125], [239.1072235107422, 12456.07421875], [267.10205078125, 34562.1953125], [268.07366943359375, 12798.23828125], [281.1186218261719, 25788.609375], [282.1263122558594, 12845.90234375], [283.0980224609375, 18013.578125], [295.0965881347656, 30888.4765625], [297.1514892578125, 7422.453125], [309.11395263671875, 16513.3984375], [310.12158203125, 56626.03125], [311.093017578125, 14468.0732421875], [325.1448669433594, 263285.15625], [341.13934326171875, 134315.453125], [356.1627502441406, 101490.0078125], [371.1863098144531, 1193878.5]], "ms2_explained_intensity": 0.5022}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/40 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Brialmontin 2", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C)OC)C)O)C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "358.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718489", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "357.170171", "FORMULA": "C21H26O5", "INCHI": "InChI=1S/C21H26O5/c1-10-9-16(24-7)14(5)20(11(10)2)26-21(23)17-12(3)13(4)19(25-8)15(6)18(17)22/h9,22H,1-8H3", "INCHIAUX": "NJHFJFIKXZJXPS-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring2][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][O][C][C][O][C][O][C]", "SPLASH": "splash10-014i-0901000000-2606a2f03cb15241c581"}, "peaks": [[53.54865646362305, 7755.07470703125], [98.1132583618164, 7733.99609375], [98.95880889892578, 7557.25537109375], [99.92552185058594, 7547.267578125], [104.63233184814453, 7811.345703125], [149.06109619140625, 29260.79296875], [150.068603515625, 603153.8125], [165.09205627441406, 2590354.75], [191.03492736816406, 17269.90234375], [357.170654296875, 502456.46875]], "ms2_explained_intensity": 0.8569}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/41 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Buellolide", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1)C2=C1C(Cl)=C(OC)C=C2OC3=C(C)C(Cl)=C(OC)C(Cl)=C3OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "431.993", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718490", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "433.000183", "FORMULA": "C18H15Cl3O6", "INCHI": "InChI=1S/C18H15Cl3O6/c1-7-12(19)16(24-3)14(21)17(25-4)15(7)27-9-5-10(23-2)13(20)8-6-26-18(22)11(8)9/h5H,6H2,1-4H3", "INCHIAUX": "OXWGVBMJMQGGEG-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch1][Ring1][O][C][C][=C][Ring1][Ring1][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O][C]", "SPLASH": "splash10-00e9-0491600000-62226b8f7b0b20a18f79"}, "peaks": [[58.1663932800293, 216377.078125], [62.40232467651367, 215389.984375], [96.23504638671875, 234148.578125], [98.9995346069336, 373524.8125], [113.01507568359375, 375323.28125], [126.99464416503906, 279703.59375], [142.0177764892578, 2146442.5], [143.02557373046875, 402584.75], [146.9757537841797, 266349.15625], [154.98902893066406, 364953.65625], [161.96388244628906, 812202.75], [169.0042724609375, 410717.3125], [170.01271057128906, 500253.8125], [176.9868621826172, 7471109.0], [181.766357421875, 241823.5625], [185.03567504882812, 668870.1875], [204.98133850097656, 1219278.0], [218.99819946289062, 353954.71875], [220.0052032470703, 26214158.0], [267.00006103515625, 247229.75], [289.0625, 222046.734375], [294.9915466308594, 248796.171875], [332.7554016113281, 253888.234375], [338.01263427734375, 318182.65625], [353.03448486328125, 2585679.25], [362.05810546875, 281198.90625], [380.10089111328125, 264261.625], [433.000732421875, 20554548.0], [448.8168029785156, 217808.28125], [456.70697021484375, 211620.234375], [456.79559326171875, 271989.5625]], "ms2_explained_intensity": 0.6686}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/44 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Butlerin D", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC(C=C1)CC=C1C(C(OC)=C2OC)=C(OC)C(OC(C)=O)=C2C3=CC=C(OC)C=C3", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "440.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718492", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "441.190532", "FORMULA": "C25H28O7", "INCHI": "InChI=1S/C25H28O7/c1-15(26)32-25-21(17-9-13-19(28-3)14-10-17)23(30-5)22(29-4)20(24(25)31-6)16-7-11-18(27-2)12-8-16/h7-11,13-14,18H,12H2,1-6H3", "INCHIAUX": "MWMHDKYXUBWIEL-UHFFFAOYSA-N", "SELFIES": "[C][O][C][Branch1][Ring1][C][=C][C][C][=C][Ring1][Ring2][C][Branch1][=Branch2][C][Branch1][Ring1][O][C][=C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]", "SPLASH": "splash10-052f-0205900000-46a914d3016bade1e944"}, "peaks": [[103.03905487060547, 8690.3330078125], [135.04458618164062, 9599.5439453125], [150.2939453125, 5487.6552734375], [165.54884338378906, 6995.9609375], [251.10748291015625, 8631.8671875], [314.92919921875, 5388.1533203125], [322.1216125488281, 5968.92333984375], [334.121337890625, 11315.2890625], [337.1437683105469, 11474.05859375], [350.11871337890625, 8240.9130859375], [365.1396484375, 8751.8037109375], [382.1436462402344, 7582.6572265625], [386.5824890136719, 6493.85693359375], [397.1657409667969, 11930.392578125], [409.1661682128906, 44993.0234375], [441.1905517578125, 57101.29296875], [441.3004150390625, 18763.634765625]], "ms2_explained_intensity": 0.5431}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/47 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Calycin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C1=CC=C(C=C1)C2=C(/C(=C\\3/C4=CC=CC=C4OC3=O)/OC2=O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "306.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718493", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "307.059741", "FORMULA": "C18H10O5", "INCHI": "InChI=1S/C18H10O5/c19-15-13(10-6-2-1-3-7-10)17(20)23-16(15)14-11-8-4-5-9-12(11)22-18(14)21/h1-9,19H/b16-14+", "INCHIAUX": "CGRCGRBHNKRILW-JQIJEIRASA-N", "SELFIES": "[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch1][/C][=Branch1][#C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][\\-Ring1][=Branch2][=O][/O][C][Ring1][#C][=O][O]", "SPLASH": "splash10-0bt9-1925000000-67316874da7686226aba"}, "peaks": [[51.46644973754883, 31736.943359375], [70.64883422851562, 34781.3046875], [77.03863525390625, 67714.0859375], [89.03865814208984, 527960.5], [91.0543212890625, 217597.921875], [95.04903411865234, 137089.265625], [105.03345489501953, 859919.9375], [105.0432357788086, 44665.625], [111.35871887207031, 32657.748046875], [117.03321838378906, 62561.8359375], [119.9065170288086, 42131.36328125], [133.0284881591797, 661413.5625], [144.10162353515625, 36041.66015625], [145.02777099609375, 154386.234375], [152.06239318847656, 108337.171875], [161.0233154296875, 2151312.0], [165.07022094726562, 97966.9453125], [167.08584594726562, 151438.71875], [177.06982421875, 71946.640625], [178.07772827148438, 433970.34375], [179.0855255126953, 197455.390625], [189.0183868408203, 330106.125], [189.06973266601562, 145187.890625], [195.080322265625, 62025.7734375], [205.06483459472656, 128420.1328125], [207.08099365234375, 242480.515625], [217.06497192382812, 82848.9296875], [223.07559204101562, 479384.25], [235.07546997070312, 62880.8125], [251.0701141357422, 141158.1875], [259.7274169921875, 33654.5078125], [261.0545959472656, 90339.6328125], [279.0653991699219, 435371.46875], [286.1395568847656, 34234.26171875], [305.8558349609375, 38128.3984375], [307.0601501464844, 3120927.0], [319.30059814453125, 31795.806640625]], "ms2_explained_intensity": 0.6995}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/48 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Canesolide", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C(C(=C1Cl)OC)Cl)OC2=C(C(=C(C3=C2C(=O)OC3)Cl)OC)Cl)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "465.954", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718494", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "466.961304", "FORMULA": "C18H14Cl4O6", "INCHI": "InChI=1S/C18H14Cl4O6/c1-6-9(19)15(25-3)12(22)17(13(6)24-2)28-14-8-7(5-27-18(8)23)10(20)16(26-4)11(14)21/h5H2,1-4H3", "INCHIAUX": "NGRMNGAGQYRYKN-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Ring2][=N][C][=Branch1][=C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][Cl][O][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][P][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Cl][O][C][Cl][O][C]", "SPLASH": "splash10-0fk9-0290100000-4e1a144e1bf2ac688184"}, "peaks": [[59.45111846923828, 21705.865234375], [62.438926696777344, 20690.462890625], [65.55469512939453, 19059.017578125], [67.51851654052734, 24687.51171875], [72.98420715332031, 24652.83984375], [75.5124282836914, 24279.619140625], [77.03883361816406, 26041.474609375], [82.87498474121094, 18795.451171875], [95.04922485351562, 33989.390625], [98.99967956542969, 292964.75], [112.00711059570312, 33214.41015625], [113.01519775390625, 84067.6015625], [114.71052551269531, 22446.150390625], [126.99463653564453, 134013.53125], [132.96075439453125, 164492.265625], [142.0180206298828, 898203.875], [146.97589111328125, 25179.111328125], [154.98931884765625, 163761.703125], [160.95571899414062, 151732.125], [161.96412658691406, 121226.0625], [176.98692321777344, 1052546.5], [202.9657440185547, 22266.60546875], [204.9817352294922, 3590714.0], [220.00518798828125, 5711654.0], [245.87664794921875, 26974.283203125], [338.98602294921875, 28944.072265625], [416.9703674316406, 69196.59375], [431.9912414550781, 44870.3125], [466.9620361328125, 1828905.75], [467.240966796875, 38470.37890625]], "ms2_explained_intensity": 0.861}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/49 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Caperatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)OC)(C(=O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "402.262", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718495", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "401.253652", "FORMULA": "C21H38O7", "INCHI": "InChI=1S/C21H38O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(23)24)21(27,20(25)26)16-18(22)28-2/h17,27H,3-16H2,1-2H3,(H,23,24)(H,25,26)", "INCHIAUX": "HMJJWFFZRCLIDN-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-0zfr-1179800000-d1c83a48605d7c19528d"}, "peaks": [[67.77083587646484, 419903.09375], [73.02953338623047, 1892151.75], [80.75455474853516, 380341.71875], [82.74102020263672, 354136.5], [87.0088119506836, 529748.625], [110.86063385009766, 434995.46875], [112.9878921508789, 564951.5], [145.01422119140625, 1788971.25], [166.639404296875, 353753.8125], [253.25363159179688, 4976440.5], [263.2380065917969, 665078.5625], [279.8262634277344, 397643.5625], [283.22796630859375, 8983847.0], [307.22808837890625, 15968050.0], [339.25421142578125, 867898.625], [369.2265625, 1205277.5], [401.2542724609375, 17672680.0]], "ms2_explained_intensity": 0.6517}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/50 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Chloroatranorin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC(C2=C(C)C(Cl)=C(O)C(C=O)=C2O)=O)=C(C)C(O)=C1C(OC)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "408.061", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718496", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "407.053192", "FORMULA": "C19H17ClO8", "INCHI": "InChI=1S/C19H17ClO8/c1-7-5-11(8(2)15(22)12(7)18(25)27-4)28-19(26)13-9(3)14(20)17(24)10(6-21)16(13)23/h5-6,22-24H,1-4H3", "INCHIAUX": "ABZLZZCDSLOCNF-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][=N][O][C][Branch2][Ring1][#Branch1][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][O][O][=O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C][Branch1][Ring1][O][C][=O]", "SPLASH": "splash10-03di-0970000000-f886a6154dff0f82f26b"}, "peaks": [[60.7923583984375, 24810.1015625], [66.34965515136719, 22869.138671875], [75.02413940429688, 28948.51171875], [91.05549621582031, 37197.6015625], [91.39379119873047, 26263.580078125], [119.05025482177734, 1660929.75], [131.014404296875, 44421.60546875], [138.99562072753906, 549999.75], [163.04013061523438, 3174829.75], [166.99053955078125, 494813.40625], [167.00648498535156, 50667.21484375], [181.05093383789062, 172458.875], [182.9854736328125, 56318.875], [185.00125122070312, 67339.921875], [195.06625366210938, 916301.875], [206.76158142089844, 29676.84765625], [208.9643096923828, 43592.59765625], [210.98036193847656, 6159514.5], [211.9854736328125, 27377.55078125], [331.0372619628906, 195140.46875], [405.37066650390625, 32879.421875], [407.05401611328125, 495503.9375]], "ms2_explained_intensity": 0.9504}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/52 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Chlorodivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=CC(OC(C2=C(O)C(Cl)=C(OC)C=C2CCC)=O)=CC(O)=C1C(O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "422.113", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718497", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "421.104828", "FORMULA": "C21H23ClO7", "INCHI": "InChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)", "INCHIAUX": "WVJIULQLWBXJKO-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][C][Branch2][Ring1][N][O][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][C][=O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C][Branch1][C][O][=O]", "SPLASH": "splash10-006t-0900300000-6a0e1829ac97aac3060b"}, "peaks": [[56.209964752197266, 337971.375], [60.80269241333008, 306480.3125], [69.28890991210938, 311440.46875], [72.6843032836914, 310117.3125], [75.43051147460938, 303873.90625], [81.03467559814453, 940692.5], [91.0189208984375, 4814562.5], [107.08673858642578, 1191117.75], [109.06599426269531, 1414580.125], [113.3639144897461, 347234.96875], [124.52489471435547, 326175.6875], [131.05023193359375, 637293.5], [133.06605529785156, 3691200.25], [151.07675170898438, 4900349.5], [177.05581665039062, 15412778.0], [195.06637573242188, 41071020.0], [218.6402130126953, 310177.34375], [243.04432678222656, 577498.75], [308.71234130859375, 405224.59375], [409.00054931640625, 334429.6875], [421.1057434082031, 24219714.0]], "ms2_explained_intensity": 0.7307}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/53 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-Chlorodivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=CC(OC(C2=C(O)C=C(OC)C(Cl)=C2CCC)=O)=CC(O)=C1C(O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "422.113", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718498", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "421.104706", "FORMULA": "C21H23ClO7", "INCHI": "InChI=1S/C21H23ClO7/c1-4-6-11-8-12(9-14(23)17(11)20(25)26)29-21(27)18-13(7-5-2)19(22)16(28-3)10-15(18)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)", "INCHIAUX": "OPCWRYYYOJWUDI-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][C][Branch2][Ring1][N][O][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][C][=O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C][Branch1][C][O][=O]", "SPLASH": "splash10-0092-0900200000-ca204978048c939a4012"}, "peaks": [[63.02420425415039, 704665.75], [76.06355285644531, 405852.09375], [81.034912109375, 660961.1875], [91.01898956298828, 9536273.0], [92.42524719238281, 429590.25], [104.07862854003906, 500001.65625], [107.05082702636719, 457171.96875], [107.08666229248047, 1707975.875], [109.0662612915039, 3002705.0], [131.0504913330078, 775931.1875], [133.0659942626953, 6578455.0], [151.07664489746094, 10434570.0], [177.05575561523438, 38203684.0], [184.0298614501953, 615983.9375], [195.0663299560547, 59437244.0], [317.09490966796875, 789914.9375], [318.10052490234375, 574838.8125], [323.7650451660156, 454715.40625], [333.1261291503906, 4437419.5], [377.1155090332031, 909552.4375], [421.105712890625, 37922668.0]], "ms2_explained_intensity": 0.7776}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/54 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "7-Chloroemodic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(C(O)=O)=CC2=C1C(C3=C(O)C(Cl)=C(O)C=C3C2=O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "333.988", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718499", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "332.980988", "FORMULA": "C15H7ClO7", "INCHI": "InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23)", "INCHIAUX": "JGHTWRZCNLXYPF-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C][Ring1][=N][=O][=O]", "SPLASH": "splash10-001i-0309000000-e0e93131faf489e79c76"}, "peaks": [[54.93326187133789, 21567.25390625], [62.0959358215332, 19153.740234375], [67.57632446289062, 17009.62109375], [69.20016479492188, 16997.75], [113.03977966308594, 48986.68359375], [141.0347442626953, 203842.515625], [158.7930908203125, 25598.697265625], [169.02957153320312, 513937.875], [187.04205322265625, 33224.43359375], [197.02450561523438, 746934.6875], [225.0192413330078, 225760.96875], [269.00921630859375, 38681.046875], [288.99005126953125, 108378.375], [296.681884765625, 20527.2734375], [297.0031433105469, 73131.9765625], [332.2508850097656, 23429.416015625], [332.9809265136719, 4454460.5], [333.20806884765625, 69891.1171875], [333.9845886230469, 22029.73828125]], "ms2_explained_intensity": 0.2932}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/55 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "7-Chloroemodin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "304.014", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718500", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "303.006287", "FORMULA": "C15H9ClO5", "INCHI": "InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3", "INCHIAUX": "AVSZOSVPTLSHOV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][O][Cl][O]", "SPLASH": "splash10-0udi-0039000000-258ae59fa57396647f4f"}, "peaks": [[55.7374153137207, 848374.5], [144.97801208496094, 762732.375], [149.50936889648438, 749449.6875], [155.05029296875, 1460384.875], [160.7886962890625, 836947.875], [183.0448760986328, 7554613.5], [211.04017639160156, 37938172.0], [239.0347442626953, 6508600.5], [267.03033447265625, 2866801.75], [295.455810546875, 815446.1875], [303.0066833496094, 132969544.0], [303.6166687011719, 991308.5]], "ms2_explained_intensity": 0.2899}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/56 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "7-Chloroemodinal", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(C([H])=O)=CC2=C1C(C3=C(O)C(Cl)=C(O)C=C3C2=O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "317.993", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718501", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "316.985535", "FORMULA": "C15H7ClO6", "INCHI": "InChI=1S/C15H7ClO6/c16-12-9(19)3-7-11(15(12)22)14(21)10-6(13(7)20)1-5(4-17)2-8(10)18/h1-4,18-19,22H", "INCHIAUX": "ISRLJJVFKSOMLC-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C][Ring1][=N][=O][=O]", "SPLASH": "splash10-014i-0029000000-f5d998591b31dfef41d8"}, "peaks": [[56.45199966430664, 182331.8125], [60.987144470214844, 253336.265625], [80.45901489257812, 203922.265625], [95.9278793334961, 173023.140625], [101.28933715820312, 239383.28125], [169.03005981445312, 619945.1875], [197.02444458007812, 2673143.5], [225.01954650878906, 7138299.0], [252.9204559326172, 216572.171875], [253.01332092285156, 954988.4375], [272.2344665527344, 202140.484375], [281.0090637207031, 361237.28125], [288.9918212890625, 430211.1875], [311.8453369140625, 197535.15625], [316.98577880859375, 31669248.0]], "ms2_explained_intensity": 0.2676}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/57 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Chloroevernic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(C)=CC(OC)=C1Cl)C(OC2=CC(C)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "366.051", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718502", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "365.043152", "FORMULA": "C17H15ClO7", "INCHI": "InChI=1S/C17H15ClO7/c1-7-4-9(6-10(19)12(7)16(21)22)25-17(23)13-8(2)5-11(24-3)14(18)15(13)20/h4-6,19-20H,1-3H3,(H,21,22)", "INCHIAUX": "LIAJITYYVWEESR-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][#C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][Cl][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][=O]", "SPLASH": "splash10-014i-0901000000-7d12c657c463e6b0f529"}, "peaks": [[53.32154846191406, 32047.01171875], [59.85369873046875, 35727.03125], [65.4015884399414, 27989.310546875], [71.69416046142578, 38364.1953125], [76.26527404785156, 35489.765625], [79.05541229248047, 268395.375], [81.0346450805664, 405502.46875], [105.03473663330078, 846843.5], [123.04524230957031, 955906.125], [149.02450561523438, 1699074.25], [155.99789428710938, 41329.8671875], [167.03506469726562, 5783498.0], [215.0122833251953, 75351.7734375], [365.0430603027344, 1752221.5]], "ms2_explained_intensity": 0.8398}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/58 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Chloroisosubdivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCC)=CC(OC)=C1Cl)C(OC2=CC(C)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "394.082", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718503", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "393.073639", "FORMULA": "C19H19ClO7", "INCHI": "InChI=1S/C19H19ClO7/c1-4-5-10-7-13(26-3)16(20)17(22)15(10)19(25)27-11-6-9(2)14(18(23)24)12(21)8-11/h6-8,21-22H,4-5H2,1-3H3,(H,23,24)", "INCHIAUX": "ZFMPBYQRGCTYIY-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][P][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][=O]", "SPLASH": "splash10-014i-0901000000-49e47e03a718e2eca82f"}, "peaks": [[58.260982513427734, 669946.5625], [79.055419921875, 6221399.5], [81.03460693359375, 7127621.5], [105.03470611572266, 20416788.0], [106.16510009765625, 666190.0625], [111.50047302246094, 610615.0625], [115.85760498046875, 586019.875], [123.0452880859375, 20005048.0], [133.37429809570312, 670929.625], [141.76748657226562, 658200.0625], [149.00894165039062, 803412.9375], [149.02452087402344, 40708972.0], [167.03506469726562, 89465440.0], [243.0423126220703, 1243785.125], [291.4984436035156, 695962.875], [393.0745849609375, 27270198.0]], "ms2_explained_intensity": 0.8539}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/59 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Chlorolecanoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(C)=CC(O)=C1Cl)C(OC2=CC(C)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "352.035", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718504", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "351.027222", "FORMULA": "C16H13ClO7", "INCHI": "InChI=1S/C16H13ClO7/c1-6-3-8(5-9(18)11(6)15(21)22)24-16(23)12-7(2)4-10(19)13(17)14(12)20/h3-5,18-20H,1-2H3,(H,21,22)", "INCHIAUX": "ABVYEEKRQGWSBK-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][=O]", "SPLASH": "splash10-014i-1910000000-1c6025d5eac0384c60cd"}, "peaks": [[51.85175323486328, 532441.25], [53.58893585205078, 542824.125], [75.0240249633789, 858844.5625], [79.05537414550781, 7341557.5], [81.03462982177734, 9278541.0], [82.93277740478516, 674904.25], [89.02010345458984, 583351.25], [103.01905822753906, 2556412.0], [105.03463745117188, 5258282.0], [116.62902069091797, 529480.1875], [123.0452880859375, 24896950.0], [138.99569702148438, 9633824.0], [149.01048278808594, 965520.625], [149.0244598388672, 9835874.0], [149.355224609375, 639293.25], [157.00608825683594, 923926.0], [167.03504943847656, 88171168.0], [182.96470642089844, 948457.0625], [182.98562622070312, 30616106.0], [200.9961395263672, 32485812.0], [253.71774291992188, 689516.3125], [321.0338134765625, 570899.125], [351.0277099609375, 6405324.0]], "ms2_explained_intensity": 0.9525}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/60 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-Chlorolecanoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(C)=C(Cl)C(O)=C1)C(OC2=CC(C)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "352.035", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718505", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "351.026978", "FORMULA": "C16H13ClO7", "INCHI": "InChI=1S/C16H13ClO7/c1-6-3-8(4-9(18)12(6)15(21)22)24-16(23)13-7(2)14(17)11(20)5-10(13)19/h3-5,18-20H,1-2H3,(H,21,22)", "INCHIAUX": "KGYUAVFSVXVVSA-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][S][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][=O]", "SPLASH": "splash10-0gc0-0920000000-dfacee4f5f6932b0eb79"}, "peaks": [[79.05525970458984, 4504027.0], [80.955078125, 574246.9375], [81.03459930419922, 5164569.0], [93.03479766845703, 2894271.25], [105.03470611572266, 3031565.75], [109.83183288574219, 542941.0625], [123.0452880859375, 14267340.0], [138.99574279785156, 9453969.0], [139.48922729492188, 544843.375], [141.05406188964844, 692642.375], [149.0243682861328, 5902287.5], [157.00672912597656, 1838777.5], [164.166259765625, 645350.75], [167.03506469726562, 61445192.0], [182.98556518554688, 49479240.0], [200.99615478515625, 40093956.0], [219.618408203125, 564212.0625], [236.13897705078125, 565929.9375], [351.02740478515625, 8993316.0]], "ms2_explained_intensity": 0.9379}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/61 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Chlorolecideoidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(Cl)=C2OC(C(C)=C(C(OC)=O)C(O)=C3Cl)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "431.957", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718506", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "430.949524", "FORMULA": "C17H11Cl3O7", "INCHI": "InChI=1S/C17H11Cl3O7/c1-4-7-14(10(20)12(22)8(4)18)26-13-5(2)6(16(23)25-3)11(21)9(19)15(13)27-17(7)24/h21-22H,1-3H3", "INCHIAUX": "CEVXIEGSMSMJTM-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][Cl][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0f89-0029700000-885f4609cf176d69636c"}, "peaks": [[64.10321044921875, 99533.6171875], [88.49141693115234, 94193.2109375], [142.3809814453125, 78453.375], [172.9571075439453, 231558.046875], [198.79229736328125, 82604.265625], [226.99072265625, 111378.171875], [234.97250366210938, 119560.0390625], [242.96243286132812, 287927.59375], [250.9675750732422, 189302.359375], [262.9654235839844, 159025.484375], [268.97705078125, 280977.40625], [278.96173095703125, 115544.734375], [290.96246337890625, 797661.0], [292.9792175292969, 108083.2734375], [296.9321594238281, 177696.9375], [296.9727478027344, 2906869.0], [306.95269775390625, 156485.375], [310.9440002441406, 327505.375], [315.0062561035156, 99188.625], [318.956787109375, 602713.5625], [326.9359436035156, 637400.875], [327.9482421875, 111936.0546875], [334.9519348144531, 565325.3125], [335.9596862792969, 362739.375], [336.9684753417969, 130256.09375], [338.9846496582031, 114943.7265625], [342.9320373535156, 201283.71875], [350.9840087890625, 508335.78125], [354.93316650390625, 9409424.0], [358.9957580566406, 145867.53125], [362.94769287109375, 557671.25], [366.97906494140625, 498481.96875], [370.9300537109375, 152958.078125], [382.86627197265625, 85564.7421875], [386.96063232421875, 415536.25], [394.9734191894531, 272655.5625], [398.9223937988281, 1342097.5], [430.949462890625, 14698749.0]], "ms2_explained_intensity": 0.5934}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/62 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Chlorolichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=CC2=C1C(C3=C(C=C(OC)C(Cl)=C3O)O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "320.045", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718507", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "321.052185", "FORMULA": "C16H13ClO5", "INCHI": "InChI=1S/C16H13ClO5/c1-7-4-8(20-2)5-9-12(7)15(18)13-10(22-9)6-11(21-3)14(17)16(13)19/h4-6,19H,1-3H3", "INCHIAUX": "MDGIQNQUOXZRIT-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][=Branch1][C][=C][Branch1][#C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][O][Ring1][=C][=O]", "SPLASH": "splash10-00di-0029000000-bebefc224b28a2070a4b"}, "peaks": [[101.7170181274414, 178639.078125], [111.24935150146484, 174257.75], [144.72494506835938, 181801.40625], [186.06723022460938, 342585.25], [214.06259155273438, 592956.0625], [215.0708770751953, 209682.703125], [218.0129852294922, 503071.03125], [233.03665161132812, 1317223.0], [242.05618286132812, 393417.78125], [243.06503295898438, 346587.4375], [244.99871826171875, 161267.296875], [260.0230407714844, 435593.125], [263.0110778808594, 643697.5625], [271.0611572265625, 1040611.3125], [275.0113830566406, 291449.71875], [277.0262451171875, 3388170.5], [278.03472900390625, 2002093.0], [305.01849365234375, 478720.90625], [306.02960205078125, 1218721.125], [321.05255126953125, 41220332.0]], "ms2_explained_intensity": 0.2425}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/63 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-Chlorolichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)OC)Cl)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "320.045", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718508", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "321.052094", "FORMULA": "C16H13ClO5", "INCHI": "InChI=1S/C16H13ClO5/c1-7-4-8(20-2)5-10-12(7)15(19)13-9(18)6-11(21-3)14(17)16(13)22-10/h4-6,18H,1-3H3", "INCHIAUX": "XHCJIWRCLSSDCD-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring1][#C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][O][O][C][Cl][O][C]", "SPLASH": "splash10-00di-0019000000-7bc0f3b95e7b62862c34"}, "peaks": [[52.32120895385742, 296446.75], [57.89284896850586, 316034.3125], [69.61754608154297, 312964.59375], [75.10552978515625, 349064.3125], [100.45274353027344, 309133.5], [101.37142944335938, 319775.28125], [120.04277801513672, 310486.4375], [137.06455993652344, 331981.78125], [176.20098876953125, 365290.09375], [184.26866149902344, 342130.46875], [215.07054138183594, 1181964.75], [231.01968383789062, 345536.40625], [234.0099334716797, 327458.9375], [235.01467895507812, 371871.78125], [243.06593322753906, 564540.9375], [247.45108032226562, 407482.03125], [257.080810546875, 514913.84375], [260.02349853515625, 2689442.75], [263.010498046875, 1287111.25], [271.0601501464844, 420530.65625], [276.9991760253906, 287791.65625], [277.0270690917969, 3372360.25], [277.99713134765625, 529786.625], [278.0341796875, 7764053.5], [306.0285339355469, 2840697.25], [321.052490234375, 119883992.0]], "ms2_explained_intensity": 0.1542}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/64 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-Chlorolichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=C(Cl)C2=C1C(C3=C(C=C(OC)C=C3O)O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "320.045", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718509", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "321.052063", "FORMULA": "C16H13ClO5", "INCHI": "InChI=1S/C16H13ClO5/c1-7-4-11(21-3)14(17)16-12(7)15(19)13-9(18)5-8(20-2)6-10(13)22-16/h4-6,18H,1-3H3", "INCHIAUX": "NDXSNEWMUYLDGU-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][C][Branch2][Ring1][Ring1][C][=C][Branch1][N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][O][Ring1][=N][=O]", "SPLASH": "splash10-00di-0029000000-88dfec41ab1b13bdf801"}, "peaks": [[81.65471649169922, 242035.671875], [213.0540313720703, 656199.125], [215.07054138183594, 293524.84375], [228.07803344726562, 260605.765625], [238.7650146484375, 315421.09375], [242.05726623535156, 625888.375], [243.0665283203125, 1150782.75], [249.02969360351562, 255802.953125], [257.0813293457031, 1466432.75], [260.0249938964844, 429859.75], [263.01171875, 675974.0], [271.0601501464844, 651676.9375], [277.02593994140625, 10084401.0], [278.0335693359375, 4073503.0], [285.0749816894531, 326381.59375], [286.0826110839844, 406923.03125], [306.02862548828125, 1161739.75], [307.59588623046875, 236565.78125], [321.0521545410156, 86975616.0]], "ms2_explained_intensity": 0.2042}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/65 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "7-Chlorolichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(Cl)C(OC)=CC2=C1C(C3=C(C=C(OC)C=C3O)O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "320.045", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718510", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "321.052124", "FORMULA": "C16H13ClO5", "INCHI": "InChI=1S/C16H13ClO5/c1-7-13-11(6-12(21-3)15(7)17)22-10-5-8(20-2)4-9(18)14(10)16(13)19/h4-6,18H,1-3H3", "INCHIAUX": "CRIDBWSUONRAHA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][Ring1][C][=C][Branch1][N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][O][Ring1][=N][=O]", "SPLASH": "splash10-00di-0029000000-1c15f13c044edd1d568b"}, "peaks": [[102.74526977539062, 195871.5625], [132.84910583496094, 230736.421875], [144.21185302734375, 231326.109375], [213.0548858642578, 298123.8125], [214.0621795654297, 582828.1875], [238.74456787109375, 216298.1875], [242.05685424804688, 732184.4375], [243.064453125, 1490509.625], [256.07501220703125, 391066.875], [257.08099365234375, 1707708.25], [260.0217590332031, 310627.03125], [263.01141357421875, 300240.75], [271.0604553222656, 828346.3125], [277.026123046875, 4016852.0], [278.0341796875, 2090791.75], [285.0750732421875, 569106.875], [306.02935791015625, 255053.828125], [321.0526428222656, 50239640.0]], "ms2_explained_intensity": 0.2098}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/66 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-Chloro-2?-O-methylanziaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "ClC1=C(CCCCC)C(C(OC2=CC(CCCCC)=C(C(O)=O)C(OC)=C2)=O)=C(O)C=C1O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "478.176", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718511", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "477.167725", "FORMULA": "C25H31ClO7", "INCHI": "InChI=1S/C25H31ClO7/c1-4-6-8-10-15-12-16(13-20(32-3)21(15)24(29)30)33-25(31)22-17(11-9-7-5-2)23(26)19(28)14-18(22)27/h12-14,27-28H,4-11H2,1-3H3,(H,29,30)", "INCHIAUX": "OJVOQGWIFJVORR-UHFFFAOYSA-N", "SELFIES": "[Cl][C][=C][Branch1][=Branch1][C][C][C][C][C][C][Branch2][Ring1][P][C][Branch2][Ring1][N][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring1][S][=O][=C][Branch1][C][O][C][=C][Ring2][Ring1][#C][O]", "SPLASH": "splash10-000i-0090000000-246db9e2615a59890615"}, "peaks": [[124.98056030273438, 35380.24609375], [156.8082275390625, 14658.013671875], [213.06861877441406, 32296.896484375], [239.04812622070312, 592972.0625], [257.0591125488281, 260548.09375], [385.12347412109375, 17234.1796875], [389.18902587890625, 65502.85546875], [433.1783142089844, 17603.873046875], [452.2385559082031, 17866.119140625], [477.16864013671875, 22260.470703125]], "ms2_explained_intensity": 0.9491}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/67 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Chloro-6-O-methylnorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=CC2=C1C(C3=C(O2)C=C(C(Cl)=C3O)O)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "306.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718512", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "307.036377", "FORMULA": "C15H11ClO5", "INCHI": "InChI=1S/C15H11ClO5/c1-6-3-7(20-2)4-9-11(6)14(18)12-10(21-9)5-8(17)13(16)15(12)19/h3-5,17,19H,1-2H3", "INCHIAUX": "VZYXHXRKFKLWJI-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][Branch1][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][Branch2][O][O][=O]", "SPLASH": "splash10-0a4i-0029000000-5dfbdea138327f8c8828"}, "peaks": [[56.751861572265625, 212853.921875], [74.25312042236328, 207940.765625], [76.89582061767578, 180910.109375], [90.10536193847656, 230385.515625], [114.44706726074219, 225285.296875], [127.5229263305664, 208880.890625], [168.80545043945312, 283626.84375], [177.00027465820312, 208952.59375], [215.07101440429688, 379475.28125], [218.01251220703125, 697953.5625], [233.0363311767578, 1699005.875], [244.9992218017578, 241544.515625], [246.0078582763672, 267285.46875], [263.01043701171875, 6385007.0], [264.0184631347656, 2576281.5], [268.01312255859375, 213354.3125], [271.0625, 259455.078125], [283.8233642578125, 191742.140625], [289.53851318359375, 224461.3125], [292.0140686035156, 767107.6875], [307.036865234375, 42264252.0]], "ms2_explained_intensity": 0.2328}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/68 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Griseoxanthone B or 4-Chloro-3-O-methylnorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C1C)=CC(OC2=C(Cl)C(OC)=CC(O)=C23)=C1C3=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "306.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718513", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "307.036407", "FORMULA": "C15H11ClO5", "INCHI": "InChI=1S/C15H11ClO5/c1-6-3-7(17)4-9-11(6)14(19)12-8(18)5-10(20-2)13(16)15(12)21-9/h3-5,17-18H,1-2H3", "INCHIAUX": "CZPDUDROBNWTDV-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch1][Ring2][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][=C][Ring1][S][C][Ring1][Ring1][=O]", "SPLASH": "splash10-0a4i-0029000000-f6a4ee60eb31e14a2ea5"}, "peaks": [[201.0544891357422, 1291938.0], [229.04920959472656, 1836364.25], [242.0553436279297, 468773.28125], [243.06588745117188, 716913.25], [246.007568359375, 5674913.0], [247.01515197753906, 435274.71875], [248.99656677246094, 425455.90625], [257.0438537597656, 656545.875], [263.0108947753906, 2276007.75], [264.0184326171875, 12801661.0], [292.013916015625, 4367589.5], [307.0369567871094, 109914392.0]], "ms2_explained_intensity": 0.2197}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/69 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-Chloro-6-O-methylnorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C2C(OC(C=C(C=C3C)OC)=C3C2=O)=C(Cl)C(O)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "306.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718514", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "307.036224", "FORMULA": "C15H11ClO5", "INCHI": "InChI=1S/C15H11ClO5/c1-6-3-7(20-2)4-10-11(6)14(19)12-8(17)5-9(18)13(16)15(12)21-10/h3-5,17-18H,1-2H3", "INCHIAUX": "UBUNKICAVVWKMH-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][#Branch2][C][=C][Branch1][Ring2][C][=C][C][O][C][=C][Ring1][Branch1][C][Ring1][=N][=O][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-0a4i-0029000000-434c8303e44d624bcc55"}, "peaks": [[50.10010528564453, 1405196.125], [69.54436492919922, 1279137.25], [100.66790008544922, 1446214.125], [108.40933227539062, 1299804.125], [116.54129028320312, 1551451.25], [186.97921752929688, 1860785.125], [218.01266479492188, 2857842.75], [228.042236328125, 2186125.5], [229.0501251220703, 2057164.125], [243.0655975341797, 2549773.75], [246.00877380371094, 2246505.5], [257.37677001953125, 1403272.625], [263.01068115234375, 70424768.0], [264.01824951171875, 28749028.0], [271.0605163574219, 2182441.5], [272.0674743652344, 5414734.0], [274.00634765625, 1687750.5], [291.003662109375, 1880942.125], [292.01422119140625, 11741203.0], [307.0368957519531, 475265376.0]], "ms2_explained_intensity": 0.2166}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/70 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Vinetorin or 5-Chloro-3-O-methylnorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C1C)=C(Cl)C(OC2=CC(OC)=CC(O)=C23)=C1C3=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "306.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718515", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "307.036194", "FORMULA": "C15H11ClO5", "INCHI": "InChI=1S/C15H11ClO5/c1-6-3-9(18)13(16)15-11(6)14(19)12-8(17)4-7(20-2)5-10(12)21-15/h3-5,17-18H,1-2H3", "INCHIAUX": "CCCPQTCGPQONAG-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring1][S][C][Ring1][Ring1][=O]", "SPLASH": "splash10-0a4i-0029000000-d4c685a91af85c050f6f"}, "peaks": [[57.96070098876953, 1290836.125], [82.3852310180664, 1339008.25], [128.84197998046875, 1507041.125], [159.85122680664062, 1336527.25], [214.06314086914062, 4365901.0], [228.04026794433594, 1916297.0], [233.83033752441406, 1530141.0], [235.01405334472656, 2645278.0], [236.0220489501953, 2120902.75], [242.0568084716797, 3965604.25], [243.06524658203125, 29766936.0], [246.0079345703125, 14731189.0], [247.01507568359375, 1720409.25], [263.0102233886719, 3285615.5], [264.0184326171875, 28266198.0], [271.0598449707031, 8139045.0], [272.06854248046875, 7666014.5], [292.0132751464844, 1739292.125], [298.6074523925781, 1458310.875], [303.6441650390625, 1374907.0], [307.0366516113281, 440680512.0], [324.8526306152344, 1482230.75]], "ms2_explained_intensity": 0.1962}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/71 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-Chloro-6-O-methylnorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C2C(OC(C(Cl)=C(C=C3C)OC)=C3C2=O)=CC(O)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "306.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718516", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "307.036591", "FORMULA": "C15H11ClO5", "INCHI": "InChI=1S/C15H11ClO5/c1-6-3-10(20-2)13(16)15-11(6)14(19)12-8(18)4-7(17)5-9(12)21-15/h3-5,17-18H,1-2H3", "INCHIAUX": "YZHXASJZPAOKNY-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch2][Ring1][Branch2][O][C][Branch1][=N][C][Branch1][C][Cl][=C][Branch1][Ring2][C][=C][C][O][C][=C][Ring1][Branch1][C][Ring1][=C][=O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-0a4i-0039000000-7db668fdec281882701f"}, "peaks": [[52.43303680419922, 1306619.625], [70.90843200683594, 1348191.5], [95.08866882324219, 1287599.375], [199.0137176513672, 2330863.25], [226.06240844726562, 4372410.0], [228.04176330566406, 5851493.0], [229.05043029785156, 12489614.0], [232.79122924804688, 1460894.0], [243.06622314453125, 6302523.5], [257.045166015625, 7868459.5], [263.0108337402344, 54896888.0], [264.0187683105469, 26490014.0], [267.8031005859375, 1468805.0], [271.0609436035156, 5217452.0], [272.068115234375, 9611060.0], [274.0035095214844, 1679438.25], [292.0150451660156, 9374251.0], [307.0370788574219, 387421856.0]], "ms2_explained_intensity": 0.2709}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/72 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "7-Chloro-6-O-methylnorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C2C(OC(C=C(C(Cl)=C3C)OC)=C3C2=O)=CC(O)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "306.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718517", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "307.036407", "FORMULA": "C15H11ClO5", "INCHI": "InChI=1S/C15H11ClO5/c1-6-12-10(5-11(20-2)14(6)16)21-9-4-7(17)3-8(18)13(9)15(12)19/h3-5,17-18H,1-2H3", "INCHIAUX": "LZGYVQLUSTUFAZ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch2][Ring1][Branch2][O][C][Branch1][=N][C][=C][Branch1][#Branch1][C][Branch1][C][Cl][=C][C][O][C][=C][Ring1][Branch1][C][Ring1][=C][=O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-0a4i-0029000000-6c77542981f3266d4542"}, "peaks": [[58.27766799926758, 1522309.875], [68.99715423583984, 1458663.75], [116.5883560180664, 1273915.125], [128.63987731933594, 1671832.625], [160.14146423339844, 1342079.0], [224.2769775390625, 1385976.125], [226.06411743164062, 1621397.0], [228.040771484375, 6236305.5], [229.0497589111328, 11874204.0], [243.0659942626953, 4069149.5], [257.0436706542969, 7751428.0], [263.0103454589844, 23301750.0], [264.0180969238281, 8278541.5], [265.4862060546875, 1318418.5], [271.0602722167969, 5896798.5], [272.0682373046875, 12258802.0], [292.0151062011719, 2046449.5], [307.0367126464844, 287471520.0]], "ms2_explained_intensity": 0.2227}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/73 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Chloronordivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCC)=CC(O)=C1Cl)C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "408.098", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718518", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "407.089569", "FORMULA": "C20H21ClO7", "INCHI": "InChI=1S/C20H21ClO7/c1-3-5-10-7-12(9-13(22)15(10)19(25)26)28-20(27)16-11(6-4-2)8-14(23)17(21)18(16)24/h7-9,22-24H,3-6H2,1-2H3,(H,25,26)", "INCHIAUX": "UGXTVLRGFHBSRR-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][S][C][Branch1][Ring2][C][C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Cl][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][=O]", "SPLASH": "splash10-0002-0920000000-d5c8423dfd9433752842"}, "peaks": [[65.27655029296875, 1047460.8125], [67.6850814819336, 1048871.625], [79.0554428100586, 1454831.125], [81.03474426269531, 5422142.0], [91.01898193359375, 10078284.0], [107.0866470336914, 13302874.0], [109.06591796875, 21110068.0], [122.03779602050781, 2461907.25], [124.98004913330078, 14828421.0], [131.05010986328125, 2752015.25], [133.0659637451172, 10035821.0], [135.78433227539062, 1227876.375], [151.07650756835938, 59215580.0], [167.02708435058594, 5679579.0], [177.05589294433594, 26639056.0], [185.03761291503906, 5248576.0], [190.0533905029297, 1202488.875], [195.06625366210938, 366481760.0], [202.4662628173828, 1117367.0], [211.0167999267578, 79057880.0], [221.04531860351562, 2468530.5], [229.02734375, 83397952.0], [265.82012939453125, 1205316.375], [341.8546447753906, 1342666.125], [407.0900573730469, 22659000.0]], "ms2_explained_intensity": 0.9583}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/74 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Chloronorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=CC2=C1C(C3=C(O2)C=C(C(Cl)=C3O)O)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "292.014", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718519", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "293.020691", "FORMULA": "C14H9ClO5", "INCHI": "InChI=1S/C14H9ClO5/c1-5-2-6(16)3-8-10(5)13(18)11-9(20-8)4-7(17)12(15)14(11)19/h2-4,16-17,19H,1H3", "INCHIAUX": "VFXXISJCBGVCJF-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][Branch2][O][O][=O]", "SPLASH": "splash10-0006-0090000000-50bbf3c64ac8370aecde"}, "peaks": [[51.162132263183594, 320727.53125], [107.94596862792969, 336075.53125], [109.6281509399414, 322727.96875], [128.0618438720703, 743796.0625], [145.06495666503906, 504647.40625], [151.0392303466797, 386137.0], [184.052001953125, 786770.5625], [186.97984313964844, 776127.625], [201.0548553466797, 1883023.25], [219.02061462402344, 8983788.0], [229.04953002929688, 1085155.75], [238.5840606689453, 322770.53125], [247.017333984375, 500038.25], [250.00192260742188, 866340.0], [258.0516662597656, 1311780.0], [258.8125, 351033.40625], [275.00897216796875, 352112.28125], [277.9969482421875, 2477964.0], [293.0211181640625, 81402896.0]], "ms2_explained_intensity": 0.1992}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/75 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-Chloronorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=CC2=C1C(C3=C(O2)C(Cl)=C(C=C3O)O)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "292.014", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718520", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "293.020660", "FORMULA": "C14H9ClO5", "INCHI": "InChI=1S/C14H9ClO5/c1-5-2-6(16)3-9-10(5)13(19)11-7(17)4-8(18)12(15)14(11)20-9/h2-4,16-18H,1H3", "INCHIAUX": "BKLLYUDFOSSKSW-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][Branch1][C][Cl][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][O][=O]", "SPLASH": "splash10-0006-0090000000-06011e4706ef0c8b7d61"}, "peaks": [[53.86677551269531, 1065159.75], [68.99698638916016, 2976365.5], [95.04942321777344, 1633108.25], [95.84089660644531, 1023553.0625], [147.7675323486328, 970484.25], [148.4271697998047, 939462.75], [151.039794921875, 2455548.5], [168.7862091064453, 1104786.375], [174.0697479248047, 1153240.375], [186.97979736328125, 2726720.5], [188.04766845703125, 1152151.875], [201.05328369140625, 1480499.0], [212.046142578125, 2058163.875], [215.03280639648438, 1555780.375], [219.0212860107422, 3215519.75], [225.03179931640625, 1238496.875], [229.0493927001953, 4694433.0], [230.057373046875, 1955943.25], [247.01470947265625, 3638200.0], [250.0026397705078, 4522877.5], [257.0443420410156, 3402905.75], [258.0521545410156, 11716092.0], [263.01123046875, 1256021.5], [265.02777099609375, 1854935.75], [275.0124206542969, 1598025.125], [277.9975891113281, 14677864.0], [287.1223449707031, 1259334.625], [293.0211181640625, 307564864.0]], "ms2_explained_intensity": 0.1814}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/76 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-Chloronorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=C(Cl)C2=C1C(C3=C(O2)C=C(C=C3O)O)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "292.014", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718521", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "293.020752", "FORMULA": "C14H9ClO5", "INCHI": "InChI=1S/C14H9ClO5/c1-5-2-8(18)12(15)14-10(5)13(19)11-7(17)3-6(16)4-9(11)20-14/h2-4,16-18H,1H3", "INCHIAUX": "UINNLLFVKWHOLE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Branch2][Ring1][C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][O][O][=O]", "SPLASH": "splash10-0006-0090000000-ba49697566df1675fb6c"}, "peaks": [[58.541709899902344, 905660.5625], [67.0177230834961, 1196831.25], [68.99722290039062, 2059698.25], [73.6749038696289, 980537.25], [89.48450469970703, 1055450.875], [93.34709167480469, 939792.8125], [101.05743408203125, 940779.125], [102.98628234863281, 1030941.625], [115.60310363769531, 877882.8125], [146.41555786132812, 937936.5], [155.65777587890625, 1084625.0], [185.0004425048828, 2316930.75], [201.05422973632812, 1335131.125], [229.05108642578125, 7978933.5], [230.05738830566406, 4760626.5], [257.0443115234375, 8933933.0], [258.05224609375, 20570210.0], [287.0951843261719, 939312.75], [293.02142333984375, 193065008.0]], "ms2_explained_intensity": 0.1951}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/77 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "7-Chloronorlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(Cl)C(O)=CC2=C1C(C3=C(O2)C=C(C=C3O)O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "292.014", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718522", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "291.006165", "FORMULA": "C14H9ClO5", "INCHI": "InChI=1S/C14H9ClO5/c1-5-11-10(4-8(18)13(5)15)20-9-3-6(16)2-7(17)12(9)14(11)19/h2-4,16-18H,1H3", "INCHIAUX": "GJFIGYXKJHSBBY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][O][O][=O]", "SPLASH": "splash10-0006-0090000000-ea076afd02f0ec01d2ce"}, "peaks": [[62.36619186401367, 847201.75], [130.4027862548828, 932705.6875], [136.3823699951172, 1007733.5], [138.99554443359375, 972752.25], [182.9852294921875, 2955882.25], [183.04464721679688, 1693763.625], [211.04055786132812, 1303747.5], [227.0344696044922, 2041915.0], [232.5081329345703, 1151090.5], [247.0166015625, 5329086.0], [255.0313262939453, 1536489.375], [291.0065612792969, 264736720.0], [292.01129150390625, 1019707.6875]], "ms2_explained_intensity": 0.0555}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/78 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Chloroperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(OC2=CC(CCCCC)=C(C(O)=C2)C(O)=O)=O)C(CCCCC)=CC(OC)=C1Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "478.176", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718523", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "477.167877", "FORMULA": "C25H31ClO7", "INCHI": "InChI=1S/C25H31ClO7/c1-4-6-8-10-15-12-17(14-18(27)20(15)24(29)30)33-25(31)21-16(11-9-7-5-2)13-19(32-3)22(26)23(21)28/h12-14,27-28H,4-11H2,1-3H3,(H,29,30)", "INCHIAUX": "DIPTUDOXJCULJT-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][S][C][Branch2][Ring1][O][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][Branch2][C][Branch1][C][O][=C][Ring1][N][C][Branch1][C][O][=O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C][Cl]", "SPLASH": "splash10-05i0-0190300000-35be771c108b9a188a25"}, "peaks": [[56.08515930175781, 52164.66015625], [57.1403694152832, 60590.109375], [59.95606231689453, 57283.30859375], [63.02408218383789, 360076.5625], [65.0033950805664, 71992.21875], [67.0412826538086, 55393.91796875], [81.03466796875, 223280.9375], [86.02202606201172, 58468.69921875], [91.0189437866211, 1716284.125], [91.59709930419922, 61963.578125], [105.03455352783203, 252619.515625], [122.037841796875, 129098.1328125], [127.36383056640625, 56741.0859375], [131.05035400390625, 87985.6328125], [133.10195922851562, 128393.7265625], [135.0814666748047, 163670.4375], [135.11817932128906, 244102.890625], [137.09725952148438, 676083.8125], [142.4086456298828, 65929.4765625], [161.09735107421875, 1001398.5625], [177.0935516357422, 138897.96875], [179.10797119140625, 2244661.0], [205.08706665039062, 16437744.0], [223.09765625, 19159874.0], [260.6012878417969, 61902.75], [271.0727233886719, 357395.09375], [273.49053955078125, 58209.3359375], [338.1900634765625, 75809.8984375], [389.1877136230469, 203462.84375], [433.1744689941406, 151770.21875], [477.1684875488281, 13279470.0]], "ms2_explained_intensity": 0.7596}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/80 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Chlorophyllopsorin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(Cl)C(O)=C(C=O)C(OC2=C(C=O)C(Cl)=C(OC)C(C)=C2O3)=C1C3=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "409.996", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718524", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "408.987976", "FORMULA": "C18H12Cl2O7", "INCHI": "InChI=1S/C18H12Cl2O7/c1-6-10-16(9(5-22)13(23)11(6)19)26-17-8(4-21)12(20)14(25-3)7(2)15(17)27-18(10)24/h4-5,23H,1-3H3", "INCHIAUX": "JHWGPZNTALJDRQ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Branch2][Ring1][=Branch2][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][N][O][=C][Ring2][Ring1][Branch2][C][Ring1][Ring1][=O]", "SPLASH": "splash10-0a4i-1016900000-8977b997cecb9dbb99e6"}, "peaks": [[68.99823760986328, 1088159.125], [134.71197509765625, 60966.44140625], [166.04275512695312, 118326.125], [182.0380859375, 62892.90625], [194.0376434326172, 101598.2265625], [210.03335571289062, 70290.6953125], [217.00698852539062, 233727.515625], [230.01312255859375, 157768.984375], [246.01028442382812, 72692.171875], [257.00140380859375, 111756.390625], [258.0086364746094, 137671.234375], [274.0027770996094, 71140.59375], [286.0054931640625, 68702.6796875], [301.0259094238281, 95729.0546875], [301.9991760253906, 213035.109375], [313.99932861328125, 78799.4453125], [321.9798583984375, 917792.875], [329.99267578125, 371590.8125], [331.0029602050781, 58054.1171875], [337.0069580078125, 73203.515625], [345.0160217285156, 262636.53125], [349.9751281738281, 2625010.0], [357.9870300292969, 175976.015625], [364.999755859375, 767910.875], [373.01116943359375, 143109.359375], [408.9883117675781, 8253023.0]], "ms2_explained_intensity": 0.4928}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/81 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Chlorostenosporic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCC)=CC(OC)=C1Cl)C(OC2=CC(CCCCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "450.145", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718525", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "449.136444", "FORMULA": "C23H27ClO7", "INCHI": "InChI=1S/C23H27ClO7/c1-4-6-7-9-14-10-15(12-16(25)18(14)22(27)28)31-23(29)19-13(8-5-2)11-17(30-3)20(24)21(19)26/h10-12,25-26H,4-9H2,1-3H3,(H,27,28)", "INCHIAUX": "GRJYBTKQNYRIDT-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][P][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][C][Branch2][Ring1][O][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][#C][=O]", "SPLASH": "splash10-05fs-1290400000-dc1831af41d6b7a05029"}, "peaks": [[50.280426025390625, 156519.296875], [54.29216766357422, 137951.59375], [59.16757583618164, 137241.5625], [63.02402114868164, 512658.15625], [75.39071655273438, 146210.03125], [81.03472137451172, 452811.125], [90.52760314941406, 146703.875], [91.01900482177734, 3409695.0], [103.25603485107422, 136605.171875], [105.03477478027344, 392546.65625], [105.50579071044922, 154071.640625], [122.03804779052734, 193725.21875], [133.10227966308594, 244967.234375], [135.0818328857422, 344573.4375], [135.11813354492188, 573674.625], [137.0971221923828, 1537701.375], [161.0972900390625, 2131213.0], [179.10804748535156, 2975671.0], [205.0870819091797, 13153698.0], [223.09764099121094, 20285204.0], [243.04299926757812, 308773.78125], [361.1565856933594, 306587.96875], [405.14361572265625, 207347.265625], [449.1369323730469, 15907264.0]], "ms2_explained_intensity": 0.7354}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/82 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Chlorosubdivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(C)=CC(OC)=C1Cl)C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "394.082", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718526", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "393.074219", "FORMULA": "C19H19ClO7", "INCHI": "InChI=1S/C19H19ClO7/c1-4-5-10-7-11(8-12(21)15(10)18(23)24)27-19(25)14-9(2)6-13(26-3)16(20)17(14)22/h6-8,21-22H,4-5H2,1-3H3,(H,23,24)", "INCHIAUX": "NPDIZCHJYHERHC-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][#C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][Cl][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][=O]", "SPLASH": "splash10-0005-0902000000-b96d07d513fb33cef362"}, "peaks": [[52.711463928222656, 355197.84375], [59.113006591796875, 303193.84375], [61.146697998046875, 328108.84375], [63.02402114868164, 925614.8125], [75.4255599975586, 349020.5625], [76.1092529296875, 377627.59375], [78.28305053710938, 300754.3125], [79.05532836914062, 319027.0625], [81.0346908569336, 2539230.5], [91.0117416381836, 696863.375], [91.01905822753906, 13718028.0], [94.68622589111328, 311329.625], [102.38776397705078, 355129.34375], [105.03485870361328, 321286.375], [105.07072448730469, 540124.3125], [107.05006408691406, 868945.5], [107.08666229248047, 4243856.0], [109.06600189208984, 6751386.0], [131.05038452148438, 1324786.375], [133.06597900390625, 12548542.0], [144.13645935058594, 398519.875], [149.06056213378906, 473497.21875], [151.0766143798828, 20618292.0], [155.9981689453125, 662508.25], [177.0558624267578, 49633744.0], [186.3714599609375, 327444.15625], [195.06637573242188, 106766800.0], [215.01234436035156, 1350047.375], [348.47119140625, 389864.09375], [349.08245849609375, 638652.1875], [393.0745544433594, 47778224.0]], "ms2_explained_intensity": 0.811}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/84 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Chlorovirensic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C)=C(C(O)=O)C(O)=C2C)OC3=C1C(C)=C(Cl)C(O)=C3C=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "392.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718527", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "391.022095", "FORMULA": "C18H13ClO8", "INCHI": "InChI=1S/C18H13ClO8/c1-5-10-16(8(4-20)13(22)11(5)19)26-14-6(2)9(17(23)24)12(21)7(3)15(14)27-18(10)25/h4,21-22H,1-3H3,(H,23,24)", "INCHIAUX": "NLEQXKZDZFGBFP-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][O][C][=C][Ring1][P][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][=Branch2][C][=O]", "SPLASH": "splash10-0006-0139000000-04c31e3c257e4c690a77"}, "peaks": [[54.33818435668945, 5604.09326171875], [60.395965576171875, 5516.5888671875], [62.70407485961914, 5340.26123046875], [68.54578399658203, 5325.17041015625], [113.817626953125, 5945.21826171875], [130.554443359375, 5496.3193359375], [143.05108642578125, 5240.26025390625], [147.01022338867188, 6032.2548828125], [147.74984741210938, 5661.3095703125], [168.05946350097656, 5297.640625], [177.4161834716797, 5568.845703125], [179.03428649902344, 6900.482421875], [185.00146484375, 12789.5498046875], [196.0535430908203, 9628.4580078125], [210.98226928710938, 6666.8642578125], [211.04051208496094, 5293.82763671875], [211.07467651367188, 5638.92626953125], [239.07180786132812, 19927.458984375], [247.0167999267578, 19617.224609375], [263.0131530761719, 27375.740234375], [267.0660400390625, 25589.6171875], [275.0478210449219, 11502.009765625], [283.0601501464844, 16350.2099609375], [285.03363037109375, 6321.2265625], [291.0057067871094, 32723.99609375], [293.244873046875, 5086.38330078125], [303.0429382324219, 100544.25], [319.03765869140625, 9819.6650390625], [329.0208435058594, 9448.2626953125], [329.8335266113281, 5475.06640625], [347.0321960449219, 46635.859375], [391.02215576171875, 323085.59375]], "ms2_explained_intensity": 0.5073}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/86 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Colensoic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C2C(=CC(=C1)OC)OC3=C(C=C(C(=C3CCCCC)C(=O)O)O)OC2=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "442.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718529", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "441.190599", "FORMULA": "C25H30O7", "INCHI": "InChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(30-3)13-19-21(15)25(29)32-20-14-18(26)22(24(27)28)17(23(20)31-19)11-9-7-5-2/h12-14,26H,4-11H2,1-3H3,(H,27,28)", "INCHIAUX": "RWVJYKHAFMWADK-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][P][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][C][Ring2][Ring1][=Branch2][=O]", "SPLASH": "splash10-0006-0025900000-bd4e36bce9141754ba05"}, "peaks": [[50.8026008605957, 341962.59375], [133.10247802734375, 2643432.25], [200.0480194091797, 674064.5], [210.03231811523438, 1325243.125], [211.04180908203125, 620533.75], [239.33477783203125, 363650.15625], [243.10302734375, 485551.84375], [265.1241455078125, 983015.875], [267.1026916503906, 5431661.0], [281.1173095703125, 845287.0625], [282.1263122558594, 918892.5], [284.1053771972656, 481355.9375], [295.134765625, 1659936.375], [329.21270751953125, 455293.6875], [336.686279296875, 358770.65625], [338.1885681152344, 4962335.5], [353.2119445800781, 11303653.0], [355.1917419433594, 4160483.25], [397.20123291015625, 4314859.5], [441.1917419433594, 44463956.0]], "ms2_explained_intensity": 0.4754}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/89 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Conechinocarpic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(C)=CC(OC)=C1C)C(OCC2=C(OC)C=C(C(O)OC3=O)C3=C2O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "404.111", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718531", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.103287", "FORMULA": "C20H20O9", "INCHI": "InChI=1S/C20H20O9/c1-8-5-12(26-3)9(2)16(21)14(8)19(24)28-7-11-13(27-4)6-10-15(17(11)22)20(25)29-18(10)23/h5-6,18,21-23H,7H2,1-4H3", "INCHIAUX": "NYMLDQLMTURXIA-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][#C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][Branch2][Ring1][O][O][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][C][Branch1][C][O][O][C][=O][C][Ring1][Ring1][=C][Ring1][=N][O][=O]", "SPLASH": "splash10-0002-0910000000-f6d499cc18a64ef684dd"}, "peaks": [[120.02183532714844, 30787.537109375], [135.04556274414062, 29401.5390625], [136.0530548095703, 278961.75], [148.01699829101562, 40653.1015625], [151.0764617919922, 133508.765625], [163.04010009765625, 147766.625], [180.04251098632812, 15118.0986328125], [181.05072021484375, 13304.5087890625], [192.0067596435547, 23693.7265625], [195.06631469726562, 1318071.5], [207.0300750732422, 263513.875], [261.2963562011719, 6801.29345703125], [278.98651123046875, 7589.072265625], [298.9915466308594, 14035.0146484375], [359.1138000488281, 125601.96875], [362.9952697753906, 9446.7138671875], [403.0000305175781, 12965.3203125], [403.10302734375, 125178.3984375]], "ms2_explained_intensity": 0.9322}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/91 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Confluentic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)CC(=O)CCCCC)OC)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "500.241", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718532", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "499.233080", "FORMULA": "C28H36O8", "INCHI": "InChI=1S/C28H36O8/c1-5-7-9-11-18-14-22(17-24(35-4)26(18)27(31)32)36-28(33)25-19(13-20(29)12-10-8-6-2)15-21(34-3)16-23(25)30/h14-17,30H,5-13H2,1-4H3,(H,31,32)", "INCHIAUX": "UANVCGQMNRTKGM-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][N][C][=Branch2][Ring2][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][=Branch1][C][=O][C][C][C][C][C][O][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-0690100000-9aad46af64098ef14070"}, "peaks": [[83.99286651611328, 51846.5703125], [86.75611877441406, 54556.97265625], [101.84374237060547, 54214.69140625], [122.03738403320312, 1727561.0], [135.0457000732422, 175884.328125], [136.0535888671875, 209957.015625], [137.0608367919922, 88583.140625], [149.0611572265625, 112944.9765625], [161.0245819091797, 83208.0859375], [178.10049438476562, 509321.78125], [193.12356567382812, 2487291.25], [209.06544494628906, 51058.41796875], [217.1229248046875, 87892.34375], [226.06478881835938, 69975.8203125], [237.11326599121094, 6349751.0], [242.09483337402344, 62025.3515625], [255.10342407226562, 136140.90625], [255.1395263671875, 143592.171875], [261.1136169433594, 291832.75], [298.1572265625, 283172.21875], [313.18115234375, 585144.0625], [386.1826477050781, 59049.41015625], [411.2543029785156, 394893.46875], [455.24334716796875, 139457.15625], [499.2332763671875, 480461.09375]], "ms2_explained_intensity": 0.9523}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/92 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Congrayanic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(O)=O)C(OC2=C(CCCCCCC)C(C(O)=O)=C(O)C=C2O)=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "432.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718533", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "431.170071", "FORMULA": "C23H28O8", "INCHI": "InChI=1S/C23H28O8/c1-4-5-6-7-8-9-15-20(23(28)29)16(24)12-17(25)21(15)31-18-11-14(30-3)10-13(2)19(18)22(26)27/h10-12,24-25H,4-9H2,1-3H3,(H,26,27)(H,28,29)", "INCHIAUX": "USHKOXXLHSCTLX-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch2][Ring1][=C][O][C][=C][Branch1][Branch2][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Branch1][C][O][C][=C][Ring1][P][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C]", "SPLASH": "splash10-001j-0462900000-fd7e9d3411761cc34634"}, "peaks": [[55.369686126708984, 1564276.5], [56.969764709472656, 1682177.375], [65.03948211669922, 2132148.5], [93.0345458984375, 3887935.75], [95.0139389038086, 2590573.0], [101.6684341430664, 1509748.0], [106.04229736328125, 2570184.0], [107.0138931274414, 2576560.75], [108.02175903320312, 12883690.0], [109.0295181274414, 15249498.0], [121.02910614013672, 4283335.0], [122.02676391601562, 2578196.5], [122.03744506835938, 48839948.0], [123.00874328613281, 6896362.5], [124.01612854003906, 6051616.5], [131.18687438964844, 1670997.5], [134.03712463378906, 4235887.0], [135.04432678222656, 1855959.875], [136.01651000976562, 9802404.0], [137.0243682861328, 13003081.0], [137.060791015625, 20319708.0], [138.0320281982422, 3686576.0], [149.0241241455078, 2942908.75], [150.03085327148438, 1452276.75], [151.0396728515625, 6271412.5], [151.1129608154297, 2850592.25], [156.05685424804688, 1440243.125], [156.28477478027344, 1361074.25], [161.0614776611328, 1437109.625], [177.12893676757812, 1832383.75], [179.1077880859375, 2863102.75], [181.05068969726562, 18050042.0], [193.12376403808594, 14782774.0], [197.06187438964844, 2029002.5], [203.1081085205078, 1868341.125], [205.12399291992188, 8805951.0], [206.13076782226562, 2897851.0], [209.71343994140625, 1500210.75], [214.0042724609375, 1482081.375], [214.06251525878906, 1745061.875], [221.11819458007812, 9766472.0], [222.12606811523438, 1795494.75], [223.1346435546875, 11369727.0], [225.05364990234375, 2640389.25], [227.03366088867188, 1759852.5], [241.05137634277344, 1945098.875], [249.11318969726562, 269582720.0], [250.1195526123047, 10168192.0], [257.0810241699219, 7267425.5], [267.1240234375, 20845746.0], [289.3343200683594, 1619859.25], [325.1817626953125, 2294641.75], [341.1741943359375, 3946365.25], [343.191162109375, 42520532.0], [369.1701965332031, 69756280.0], [387.1801452636719, 15111081.0], [413.1603088378906, 115367936.0], [431.1707763671875, 360455008.0], [432.1753234863281, 2566046.25]], "ms2_explained_intensity": 0.6853}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/93 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Conhypoprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C)=C(C(O)=O)C(O)=C2CO)OC3=C1C(C)=CC(O)=C3C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "360.085", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718534", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.076295", "FORMULA": "C18H16O8", "INCHI": "InChI=1S/C18H16O8/c1-6-4-10(20)7(2)14-11(6)18(24)26-16-9(5-19)13(21)12(17(22)23)8(3)15(16)25-14/h4,19-21H,5H2,1-3H3,(H,22,23)", "INCHIAUX": "INMABPVEUVMMPG-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][O][O][C][=C][Ring2][Ring1][C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C]", "SPLASH": "splash10-0a4i-0079000000-b1137026168f46535b53"}, "peaks": [[62.39750289916992, 567574.0], [83.16796875, 537709.625], [89.03987884521484, 811780.625], [108.21813201904297, 513954.03125], [119.0502700805664, 1173790.125], [163.04115295410156, 832175.3125], [175.0404815673828, 682980.3125], [201.05575561523438, 4772881.0], [209.0609893798828, 1521438.875], [210.06980895996094, 662392.375], [217.0874481201172, 2525266.5], [223.07635498046875, 1871542.125], [225.05685424804688, 1045905.5625], [226.06455993652344, 879245.9375], [241.08706665039062, 13434613.0], [243.06686401367188, 3266764.25], [253.08702087402344, 22102784.0], [271.0976257324219, 10277227.0], [285.0774841308594, 2538188.25], [297.0766906738281, 10603035.0], [315.0872802734375, 5534057.0], [341.06524658203125, 2137488.0], [354.2669372558594, 590653.25], [359.0769958496094, 83502072.0]], "ms2_explained_intensity": 0.5028}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/94 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Confumarprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C)=C(C(O)=O)C(O)=C2COC(/C=C/C(O)=O)=O)OC3=C1C(C)=CC(O)=C3CO", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "474.08", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718535", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "473.071991", "FORMULA": "C22H18O12", "INCHI": "InChI=1S/C22H18O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-5,23-24,28H,6-7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+", "INCHIAUX": "NKJDRKYSOFPRPF-ONEGZZNKSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][P][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][O][C][Branch1][Branch2][/C][=C][/C][Branch1][C][O][=O][=O][O][C][=C][Ring2][Ring1][=Branch2][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][O]", "SPLASH": "splash10-0a4i-0079100000-dc44e159b403f2e8b908"}, "peaks": [[77.07789611816406, 31661.705078125], [80.20250701904297, 28765.068359375], [82.2240219116211, 30038.91015625], [96.15621185302734, 28608.2578125], [135.04681396484375, 37418.7421875], [157.0673370361328, 33506.22265625], [185.06092834472656, 92792.5234375], [195.0806121826172, 36137.72265625], [196.05413818359375, 47379.04296875], [197.06214904785156, 49471.33984375], [211.0774383544922, 54242.48046875], [212.04910278320312, 33031.25390625], [213.0554962158203, 491537.09375], [213.07888793945312, 44644.6328125], [214.02671813964844, 28843.98046875], [223.0777130126953, 45808.0859375], [225.05421447753906, 36239.28125], [227.8968048095703, 33520.40625], [239.0706024169922, 183251.1875], [241.05101013183594, 203363.1875], [241.08065795898438, 43367.77734375], [243.03231811523438, 40749.8671875], [249.05882263183594, 42891.83984375], [251.0719757080078, 200759.6875], [255.06668090820312, 36823.8515625], [267.0670471191406, 240284.03125], [269.08233642578125, 96644.109375], [279.67254638671875, 40934.1875], [281.0465087890625, 69148.3984375], [283.061279296875, 477663.59375], [295.06134033203125, 579795.125], [313.0716857910156, 177235.46875], [357.06121826171875, 3580966.0], [473.07135009765625, 389442.90625], [484.6920166015625, 30938.681640625], [485.0525207519531, 31062.494140625]], "ms2_explained_intensity": 0.8995}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/95 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Connorstictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C(O)OC3=O)=C3C(O)=C2C)OC4=C1C(C)=CC(O)=C4CO", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "374.064", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718536", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "373.055681", "FORMULA": "C18H14O9", "INCHI": "InChI=1S/C18H14O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3,18-21,24H,4H2,1-2H3", "INCHIAUX": "JGHRZZSLOGDYOO-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][=Branch1][C][Branch1][Branch2][C][Branch1][C][O][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][Ring1][N][C][O][C][=C][Ring2][Ring1][C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][O]", "SPLASH": "splash10-074i-0159000000-aca578c0e3d53a89e8fe"}, "peaks": [[85.22499084472656, 279081.71875], [93.03485107421875, 254619.65625], [105.0347900390625, 208312.4375], [113.1089859008789, 210902.84375], [119.05055236816406, 228629.734375], [121.02970123291016, 386821.375], [135.04486083984375, 262848.78125], [149.02406311035156, 348015.125], [150.1768035888672, 222781.375], [158.3458251953125, 231557.734375], [159.0453643798828, 426668.28125], [166.04554748535156, 218059.96875], [171.04531860351562, 674751.9375], [193.01510620117188, 418244.875], [195.04608154296875, 257182.71875], [195.08132934570312, 283952.15625], [196.05442810058594, 413404.40625], [209.06175231933594, 319174.59375], [210.0688934326172, 227184.25], [211.07749938964844, 340057.0], [223.0406036376953, 328940.59375], [223.07691955566406, 725630.5625], [224.04727172851562, 409869.78125], [227.0352325439453, 2461252.0], [239.07139587402344, 2181241.0], [240.0446014404297, 249105.796875], [252.04249572753906, 467424.15625], [255.03042602539062, 3516872.25], [255.06504821777344, 497502.21875], [267.0650634765625, 2269862.5], [283.0615539550781, 645036.1875], [285.0772399902344, 526701.9375], [296.03131103515625, 235044.953125], [311.00885009765625, 286123.15625], [311.0189514160156, 155130.359375], [311.05621337890625, 8293963.5], [329.0677490234375, 604468.875], [355.0458984375, 5522374.5], [373.05621337890625, 11889632.0], [398.864013671875, 223856.890625]], "ms2_explained_intensity": 0.7157}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/96 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Conorlobaridone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(CCC)=CC(O)=C2)OC3=C1C(C(CCCC)=O)=CC(O)=C3", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "370.142", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718537", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "369.133335", "FORMULA": "C21H22O6", "INCHI": "InChI=1S/C21H22O6/c1-3-5-7-16(24)15-9-14(23)10-17-19(15)21(25)27-18-11-13(22)8-12(6-4-2)20(18)26-17/h8-11,22-23H,3-7H2,1-2H3", "INCHIAUX": "UTCAPKNZOXKVCO-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch1][#C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O][C][=C][Ring1][#C][C][Branch1][=Branch2][C][Branch1][Branch1][C][C][C][C][=O][=C][C][Branch1][C][O][=C][Ring1][=N]", "SPLASH": "splash10-014i-0019000000-471f1cc9decdddb9328a"}, "peaks": [[55.770843505859375, 1611998.125], [57.55841064453125, 1450915.75], [62.276336669921875, 1382768.625], [92.23084259033203, 1333641.375], [125.29241180419922, 1439608.25], [188.0482940673828, 1798246.625], [201.05601501464844, 9124261.0], [209.56552124023438, 1370238.375], [211.03921508789062, 2043038.5], [225.05636596679688, 2084961.75], [241.01641845703125, 2275448.0], [241.0486297607422, 1444278.125], [243.06756591796875, 1495584.0], [285.07635498046875, 2244138.0], [298.0468444824219, 1328877.0], [301.1448669433594, 10412345.0], [325.1441345214844, 23518520.0], [326.07989501953125, 5844944.5], [327.1241149902344, 4535225.0], [330.9169616699219, 1361616.0], [340.09521484375, 1810576.0], [369.1341552734375, 144027408.0]], "ms2_explained_intensity": 0.3124}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/97 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Conphysodalic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C)=C(C(O)=O)C(O)=C2COC(C)=O)OC3=C1C(C)=CC(O)=C3CO", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "418.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718538", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "417.082103", "FORMULA": "C20H18O10", "INCHI": "InChI=1S/C20H18O10/c1-7-4-12(23)10(5-21)17-13(7)20(27)30-18-11(6-28-9(3)22)15(24)14(19(25)26)8(2)16(18)29-17/h4,21,23-24H,5-6H2,1-3H3,(H,25,26)", "INCHIAUX": "ADGOFPAXWRMONQ-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][O][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][O][C][Branch1][C][C][=O][O][C][=C][Ring2][Ring1][Branch1][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][O]", "SPLASH": "splash10-08fr-0029000000-665d9d77972934dbf542"}, "peaks": [[59.01399612426758, 1908599.25], [65.68616485595703, 497068.34375], [100.10311126708984, 396376.71875], [123.00920867919922, 619000.8125], [135.04525756835938, 1840687.625], [158.7670135498047, 421047.34375], [175.04071044921875, 1656837.625], [180.0577850341797, 630766.1875], [181.06529235839844, 674305.125], [193.06582641601562, 575432.0625], [196.0538330078125, 1612144.125], [197.06105041503906, 615347.375], [209.06089782714844, 592151.9375], [210.068603515625, 983834.8125], [211.0780792236328, 1331944.625], [213.05581665039062, 642748.375], [221.0601806640625, 550111.9375], [222.06869506835938, 487670.78125], [223.04127502441406, 431676.6875], [223.07635498046875, 626335.125], [224.04734802246094, 808763.5], [237.05857849121094, 558410.8125], [239.04432678222656, 728250.375], [239.07196044921875, 4013528.0], [241.051513671875, 755046.3125], [251.07138061523438, 2892895.75], [267.066650390625, 2201004.25], [269.0826416015625, 854779.0625], [283.0623474121094, 1195056.0], [295.0606689453125, 3969673.25], [305.6390686035156, 453858.40625], [313.07196044921875, 39586124.0], [339.05047607421875, 5456822.5], [357.0613708496094, 39457844.0], [398.238525390625, 467161.1875], [399.06658935546875, 460809.21875], [417.0826110839844, 8734490.0]], "ms2_explained_intensity": 0.9019}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/98 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Conprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C)=C(C(O)=O)C(O)=C2CO)OC3=C1C(C)=CC(O)=C3CO", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "376.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718539", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.071554", "FORMULA": "C18H16O9", "INCHI": "InChI=1S/C18H16O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3,19-22H,4-5H2,1-2H3,(H,23,24)", "INCHIAUX": "YEKBEKHJTFUTFO-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][O][O][C][=C][Ring2][Ring1][C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][O]", "SPLASH": "splash10-0a6r-0149000000-f7e66be32cef9f87bb56"}, "peaks": [[73.4385757446289, 24646.724609375], [107.0505142211914, 52025.8671875], [107.160888671875, 23438.4140625], [123.04524993896484, 32331.498046875], [135.04563903808594, 97611.078125], [152.06402587890625, 22988.5234375], [157.06619262695312, 27089.685546875], [161.76536560058594, 26246.150390625], [175.0404052734375, 54707.80078125], [185.06085205078125, 55351.99609375], [190.20443725585938, 26191.427734375], [196.05316162109375, 77710.359375], [197.0613555908203, 52283.09765625], [199.0407257080078, 75883.1953125], [209.06130981445312, 40605.5546875], [210.0690460205078, 45746.6015625], [211.07711791992188, 52850.6640625], [213.05606079101562, 129652.3671875], [215.07232666015625, 61943.984375], [223.07630920410156, 49417.8046875], [225.0558624267578, 43609.109375], [227.0706024169922, 32451.751953125], [239.07125854492188, 384181.09375], [241.05088806152344, 196181.84375], [251.0712432861328, 141174.609375], [257.0820617675781, 33205.25], [259.0611877441406, 50765.3359375], [267.06634521484375, 40157.40625], [269.0833435058594, 202431.34375], [275.88409423828125, 29680.64453125], [283.0614013671875, 147257.984375], [295.0614929199219, 469388.28125], [313.0720520019531, 869837.375], [327.0516662597656, 28798.462890625], [339.05029296875, 81124.53125], [357.0613098144531, 1921192.125], [375.0722961425781, 1130365.5], [375.133544921875, 46116.70703125]], "ms2_explained_intensity": 0.81}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/99 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Consalazinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C(O)OC3=O)=C3C(O)=C2CO)OC4=C1C(C)=CC(O)=C4CO", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "390.059", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718540", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "389.051244", "FORMULA": "C18H14O10", "INCHI": "InChI=1S/C18H14O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2,18-22,25H,3-4H2,1H3", "INCHIAUX": "VHKZGPSNCSPDGX-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][#Branch1][C][Branch1][Branch2][C][Branch1][C][O][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][Ring1][N][C][O][O][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][O]", "SPLASH": "splash10-002r-0129000000-ae1d79b9f69e1bdf723f"}, "peaks": [[57.63592529296875, 157008.71875], [63.02389144897461, 201011.25], [66.85289001464844, 149676.765625], [73.82784271240234, 148633.46875], [93.03502655029297, 282467.90625], [108.91472625732422, 158042.9375], [119.04951477050781, 160283.546875], [135.00794982910156, 203221.640625], [135.0454559326172, 493950.84375], [159.0449981689453, 498351.34375], [169.06564331054688, 271335.71875], [171.04563903808594, 489346.28125], [182.03858947753906, 196160.265625], [185.0631561279297, 185683.578125], [190.99853515625, 540220.0], [196.05230712890625, 346674.59375], [197.0619354248047, 332312.03125], [198.031005859375, 183993.15625], [209.06076049804688, 513065.9375], [224.04879760742188, 228471.046875], [225.05538940429688, 691044.0625], [227.0353240966797, 1946957.5], [227.06292724609375, 248787.890625], [229.04994201660156, 234509.828125], [237.0547332763672, 281092.0625], [240.04339599609375, 226960.09375], [253.05043029785156, 1424313.375], [255.03060913085938, 428498.75], [255.0669708251953, 525035.4375], [265.049560546875, 555619.625], [269.0443115234375, 226175.453125], [274.9233703613281, 178443.3125], [281.0445861816406, 282150.78125], [283.06048583984375, 548045.3125], [297.04058837890625, 1062196.25], [309.04052734375, 3300948.25], [327.00177001953125, 236899.234375], [327.05108642578125, 7269859.5], [345.05926513671875, 729864.625], [371.04010009765625, 4809400.5], [389.05096435546875, 14493642.0]], "ms2_explained_intensity": 0.6488}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/100 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Constictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=C(C=O)C2=C1C(OC3=C(C4=C(C(OC4O)=O)C(O)=C3CO)O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "402.059", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718541", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "401.050678", "FORMULA": "C19H14O10", "INCHI": "InChI=1S/C19H14O10/c1-6-3-9(26-2)7(4-20)14-10(6)17(23)28-15-8(5-21)13(22)11-12(16(15)27-14)19(25)29-18(11)24/h3-4,19,21-22,25H,5H2,1-2H3", "INCHIAUX": "FYPCEUKJORJHDL-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][#Branch2][C][Branch2][Ring1][P][O][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][#Branch2][C][Branch1][=Branch1][O][C][Ring1][Branch1][O][=O][C][Branch1][C][O][=C][Ring1][N][C][O][O][Ring2][Ring1][Ring1][=O]", "SPLASH": "splash10-0udi-0373900000-c9a13713cbcb320874d1"}, "peaks": [[55.11820983886719, 134127.03125], [67.62954711914062, 151980.390625], [71.01399230957031, 160377.0], [72.8961181640625, 139150.9375], [78.17736053466797, 134980.59375], [88.67271423339844, 136644.265625], [93.03475952148438, 247026.265625], [121.02952575683594, 1277530.75], [121.03907012939453, 188006.0], [122.0371322631836, 210208.109375], [135.00865173339844, 437682.40625], [137.06130981445312, 148208.625], [156.05838012695312, 473070.3125], [159.04595947265625, 136110.71875], [165.02011108398438, 162466.25], [165.05596923828125, 497914.03125], [183.04537963867188, 810754.625], [184.05311584472656, 316486.9375], [196.0530242919922, 287977.9375], [211.04087829589844, 441099.5], [212.04812622070312, 926538.375], [213.05654907226562, 146732.640625], [224.04835510253906, 215278.59375], [225.0562744140625, 1004903.5625], [227.0357208251953, 181255.859375], [240.04356384277344, 1297305.25], [241.05044555664062, 160989.375], [253.05116271972656, 256737.328125], [255.02972412109375, 141412.171875], [255.06558227539062, 244712.359375], [268.03839111328125, 1640824.75], [270.0538330078125, 409729.1875], [283.0615234375, 2150056.0], [298.04962158203125, 268607.5625], [300.4073181152344, 134027.796875], [313.0706787109375, 463286.5625], [327.0502624511719, 487453.875], [357.0077209472656, 263488.4375], [357.0610046386719, 3534598.75], [401.05108642578125, 11803982.0]], "ms2_explained_intensity": 0.5939}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/102 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Consuccinoprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C)=C(C(O)=O)C(O)=C2COC(CCC(O)=O)=O)OC3=C1C(C)=CC(O)=C3CO", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "476.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718543", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "475.087712", "FORMULA": "C22H20O12", "INCHI": "InChI=1S/C22H20O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h5,23-24,28H,3-4,6-7H2,1-2H3,(H,25,26)(H,29,30)", "INCHIAUX": "JLBQKMDJXHRPTB-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][P][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][O][C][Branch1][Branch2][C][C][C][Branch1][C][O][=O][=O][O][C][=C][Ring2][Ring1][=Branch2][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][O]", "SPLASH": "splash10-0bt9-0129000000-0da3336064233e637360"}, "peaks": [[55.01874542236328, 38185.4765625], [73.02957153320312, 430710.46875], [83.24109649658203, 34027.671875], [86.67926025390625, 37687.3515625], [91.27157592773438, 42837.11328125], [93.79100799560547, 34190.65625], [99.00801086425781, 47804.28515625], [100.52764892578125, 32286.4453125], [105.0346908569336, 35522.62109375], [107.05015563964844, 43967.62109375], [117.01941680908203, 648105.6875], [121.0294189453125, 45511.1875], [123.00897979736328, 121863.75], [123.04447937011719, 44671.41796875], [133.0296173095703, 44251.7578125], [135.04530334472656, 209433.375], [159.04620361328125, 40135.03515625], [160.01638793945312, 44768.6328125], [175.03955078125, 119344.515625], [180.0587158203125, 45379.23046875], [181.0673065185547, 83785.3203125], [185.0597686767578, 43428.890625], [185.16275024414062, 39652.39453125], [194.0738983154297, 46359.91015625], [196.0531463623047, 148342.28125], [197.0614776611328, 64098.5], [205.0500030517578, 81758.8828125], [208.0523681640625, 59209.29296875], [209.06103515625, 137115.0], [210.069091796875, 66450.0], [211.07717895507812, 176308.140625], [213.05482482910156, 81502.875], [221.0613555908203, 51288.4375], [223.04019165039062, 47694.703125], [223.076416015625, 123009.484375], [224.04776000976562, 88030.7734375], [225.05506896972656, 83553.6640625], [237.05674743652344, 63292.70703125], [239.07110595703125, 605056.75], [241.05177307128906, 60131.83984375], [251.07101440429688, 396408.25], [255.06787109375, 39746.109375], [265.04974365234375, 52995.75390625], [266.0577087402344, 46292.546875], [267.066650390625, 193853.0625], [269.0826110839844, 149354.78125], [283.061767578125, 222067.4375], [295.0618896484375, 518396.53125], [313.0719909667969, 4941225.5], [339.0508728027344, 706287.3125], [357.06121826171875, 7580320.0]], "ms2_explained_intensity": 0.9885}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/104 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Convirensic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=C(CO)C2=C1C(OC3=C(C(C)=C(C(O)=O)C(O)=C3C)O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "360.085", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718545", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.076528", "FORMULA": "C18H16O8", "INCHI": "InChI=1S/C18H16O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4,19-21H,5H2,1-3H3,(H,22,23)", "INCHIAUX": "OMWFESIOSNTYSJ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][C][O][C][=C][Ring1][=Branch2][C][Branch2][Ring1][=C][O][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][O][Ring1][P][=O]", "SPLASH": "splash10-052f-0198000000-1c057cb2100e6ada0f41"}, "peaks": [[59.865684509277344, 28526.689453125], [70.59934997558594, 27709.869140625], [79.95369720458984, 24599.69921875], [91.05554962158203, 50836.9375], [107.05042266845703, 100173.515625], [129.46566772460938, 24990.876953125], [135.0449981689453, 124457.8828125], [143.04835510253906, 24894.919921875], [176.7353515625, 25468.587890625], [177.45433044433594, 27853.537109375], [179.03607177734375, 27427.8515625], [181.06500244140625, 36815.953125], [185.060546875, 58879.2109375], [195.0453338623047, 32098.23828125], [197.06112670898438, 31846.205078125], [199.0404052734375, 76127.265625], [201.0562286376953, 43524.83984375], [209.05979919433594, 133388.0], [209.09759521484375, 49637.49609375], [210.06866455078125, 131820.734375], [213.0555419921875, 115440.0703125], [223.07582092285156, 125614.1484375], [225.05740356445312, 33793.171875], [225.0924530029297, 160119.9375], [226.06263732910156, 41886.81640625], [237.05557250976562, 149357.8125], [238.06358337402344, 198543.234375], [241.0507354736328, 336697.5], [241.0857696533203, 67142.296875], [251.0712127685547, 68928.4765625], [253.0870819091797, 1390056.875], [254.98541259765625, 40678.171875], [259.0605163574219, 85940.109375], [269.0828857421875, 128352.6953125], [271.0980224609375, 74387.9375], [279.066650390625, 82007.078125], [297.0770263671875, 1007813.5625], [315.08673095703125, 77708.53125], [341.0664978027344, 2698470.25], [359.076904296875, 1669178.5]], "ms2_explained_intensity": 0.8034}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/105 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Coronatoquinone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C(C(O)=C2[C@@H](O)OC(C)=CC2=C3O)=C3C(C(OC)=C1O)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "320.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718546", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "321.060389", "FORMULA": "C15H12O8", "INCHI": "InChI=1S/C15H12O8/c1-4-3-5-6(15(21)23-4)10(17)8-7(9(5)16)12(19)14(22-2)13(20)11(8)18/h3,15-17,20-21H,1-2H3/t15-/m0/s1", "INCHIAUX": "NKPVZYQTTIZLML-HNNXBMFYSA-N", "SELFIES": "[O][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][C@@H1][Branch1][C][O][O][C][Branch1][C][C][=C][C][Ring1][Branch2][=C][O][=C][Ring1][Ring1][C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][=O]", "SPLASH": "splash10-0ufr-0189000000-110a0f67b4f169eff404"}, "peaks": [[55.87614059448242, 565525.3125], [56.8153076171875, 523928.5], [58.376434326171875, 492530.0], [65.85977172851562, 519518.53125], [98.50138854980469, 610721.9375], [102.11829376220703, 491075.03125], [121.06514739990234, 652496.3125], [130.04147338867188, 516340.46875], [134.03602600097656, 969166.125], [147.04437255859375, 2131739.25], [148.05252075195312, 1983133.375], [151.03973388671875, 626972.0], [152.0465545654297, 767943.375], [159.04278564453125, 1220735.625], [162.03195190429688, 1405846.0], [175.03909301757812, 1531960.25], [176.04649353027344, 4052390.0], [179.03419494628906, 997297.1875], [186.03175354003906, 1440662.25], [187.03993225097656, 642467.25], [200.01109313964844, 507121.3125], [203.03504943847656, 597321.9375], [204.04164123535156, 939978.4375], [205.04869079589844, 549714.4375], [206.6144256591797, 627803.75], [208.03648376464844, 11055946.0], [221.00753784179688, 1240905.125], [232.03701782226562, 2353211.75], [234.0151824951172, 535989.75], [236.0315704345703, 6010459.5], [247.14340209960938, 573325.375], [251.05531311035156, 4386767.0], [257.0463562011719, 946873.1875], [260.0308532714844, 4295660.0], [264.02911376953125, 598862.875], [275.05596923828125, 1423532.125], [279.0499572753906, 55506348.0], [285.0379333496094, 643879.75], [288.0267028808594, 3338301.5], [293.0648193359375, 706643.75], [303.05010986328125, 78542480.0], [321.06048583984375, 29738354.0]], "ms2_explained_intensity": 0.8471}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/107 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Cryptostictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=C(CO)C2=C1C(OC3=C(C4=C(C(OC4O)=O)C(O)=C3C)O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718548", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.071619", "FORMULA": "C19H16O9", "INCHI": "InChI=1S/C19H16O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4,19-21,24H,5H2,1-3H3", "INCHIAUX": "RXSMOJAAXFOGKM-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch2][C][Branch2][Ring1][S][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][Branch1][=Branch1][O][C][Ring1][Branch1][O][=O][C][Branch1][C][O][=C][Ring1][N][C][O][Ring2][Ring1][C][=O]", "SPLASH": "splash10-000i-0197000000-f7b56a9208a1f4432913"}, "peaks": [[51.01154708862305, 900293.875], [54.55579376220703, 1154046.625], [57.73899841308594, 1070152.625], [85.59253692626953, 834315.4375], [85.94725799560547, 836681.6875], [103.75140380859375, 833548.0], [104.470703125, 806598.8125], [105.80753326416016, 848911.9375], [107.53514862060547, 815486.125], [121.02913665771484, 1105962.875], [125.13448333740234, 928667.875], [128.869873046875, 865849.1875], [135.8323516845703, 986932.8125], [149.02459716796875, 1087169.625], [150.0322723388672, 1409164.375], [169.06703186035156, 1365952.875], [175.040771484375, 980269.625], [185.0625457763672, 894469.375], [197.06109619140625, 6222914.0], [199.0748291015625, 977123.8125], [208.19171142578125, 840022.1875], [209.06082153320312, 3001451.25], [210.06837463378906, 1682253.5], [211.07675170898438, 3644135.25], [222.0697021484375, 1872399.5], [223.03973388671875, 1911513.0], [225.0562744140625, 6825320.5], [226.06275939941406, 1746757.75], [227.0727081298828, 1216648.25], [237.0565643310547, 905207.875], [238.0637664794922, 1712492.125], [239.0346221923828, 4058784.0], [239.06927490234375, 1672422.75], [240.0786590576172, 4594765.0], [241.08609008789062, 1102669.375], [251.03411865234375, 7177388.5], [253.05177307128906, 1820622.75], [254.05882263183594, 3844612.5], [255.06626892089844, 2489026.75], [256.07403564453125, 3030530.25], [266.0584716796875, 1781709.125], [269.0461730957031, 3013825.75], [269.0795593261719, 1502788.625], [271.09710693359375, 2286390.75], [284.0690612792969, 12699357.0], [299.0926818847656, 19593160.0], [343.0820007324219, 24549728.0], [387.0718994140625, 58606892.0]], "ms2_explained_intensity": 0.6554}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/108 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Cryptothamnolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC(C(O)=C1OC(C2=C(O)C(C=O)=C(C=C2C)OC)=O)=C(C(C(O)=O)=C1C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "390.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718549", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "389.087524", "FORMULA": "C19H18O9", "INCHI": "InChI=1S/C19H18O9/c1-7-5-11(27-4)10(6-20)16(23)12(7)19(26)28-17-8(2)13(18(24)25)14(21)9(3)15(17)22/h5-6,21-23H,1-4H3,(H,24,25)", "INCHIAUX": "HEDMFNAWESICHB-UHFFFAOYSA-N", "SELFIES": "[C][C][Branch2][Ring1][S][C][Branch1][C][O][=C][O][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch2][C][O][C][=O][=C][Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring2][Ring1][=Branch1][C][O]", "SPLASH": "splash10-004s-0902000000-4732b50cba18bf683507"}, "peaks": [[62.0626106262207, 136856.390625], [63.15113830566406, 165379.53125], [66.93656158447266, 159064.28125], [82.31693267822266, 143485.046875], [95.05036926269531, 914703.875], [118.93557739257812, 135454.578125], [123.045166015625, 5859441.0], [123.05665588378906, 290112.59375], [135.04513549804688, 4785550.5], [141.0559844970703, 359669.15625], [151.0403594970703, 1658816.875], [179.03497314453125, 17349866.0], [197.04559326171875, 11885010.0], [327.0863037109375, 528715.25], [371.0771179199219, 1543952.625], [389.08758544921875, 9326714.0]], "ms2_explained_intensity": 0.8125}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/109 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Cyclographin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(C(C)=C(O)C(C(OC)=O)=C2C)OC3=C1C(C)=C(Cl)C(O)=C3C=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "406.046", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718550", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "405.037567", "FORMULA": "C19H15ClO8", "INCHI": "InChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-16-8(3)13(22)10(18(24)26-4)7(2)15(16)28-19(11)25/h5,22-23H,1-4H3", "INCHIAUX": "ROQSFVIIHOMWHH-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Ring1][N][C][O][C][=C][Ring2][Ring1][C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][=Branch2][C][=O]", "SPLASH": "splash10-0ab9-0009700000-1071b9591682544b5373"}, "peaks": [[57.59952163696289, 199384.203125], [68.9983139038086, 423050.0], [71.07152557373047, 187863.625], [75.25322723388672, 175621.515625], [77.87261962890625, 176393.28125], [138.99569702148438, 487257.71875], [166.9907989501953, 224428.03125], [182.98593139648438, 615932.875], [194.9854736328125, 318687.15625], [208.45175170898438, 197571.140625], [209.0605010986328, 270035.03125], [246.0115509033203, 232640.40625], [247.0171661376953, 317374.78125], [273.0326232910156, 300782.03125], [301.02789306640625, 359517.25], [345.01702880859375, 2185349.5], [373.0118713378906, 13268457.0], [405.0381164550781, 13634990.0]], "ms2_explained_intensity": 0.566}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/111 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Decarboxyanziaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCCCC)=CC(O)=C1)C(OC2=CC(CCCCC)=CC(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "386.209", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718551", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "385.201419", "FORMULA": "C23H30O5", "INCHI": "InChI=1S/C23H30O5/c1-3-5-7-9-16-11-18(24)14-20(12-16)28-23(27)22-17(10-8-6-4-2)13-19(25)15-21(22)26/h11-15,24-26H,3-10H2,1-2H3", "INCHIAUX": "GNDMUMLFZVSUBI-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][P][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][=O]", "SPLASH": "splash10-0a4i-2190000000-284f6a37b68c74e40688"}, "peaks": [[59.9493522644043, 39721.71875], [63.02412414550781, 277299.625], [65.00335693359375, 59893.953125], [65.67493438720703, 42881.44921875], [68.70443725585938, 52125.90234375], [74.42799377441406, 44593.421875], [91.01905059814453, 712276.875], [91.02581787109375, 57452.9453125], [105.03486633300781, 100864.5078125], [144.1685791015625, 47414.91015625], [161.0971221923828, 357802.40625], [165.87982177734375, 47571.08203125], [179.10821533203125, 102178.375], [181.51487731933594, 42788.69140625], [205.08714294433594, 5029275.5], [223.0979461669922, 167254.34375], [259.1000061035156, 43799.359375], [385.2012634277344, 211635.65625]], "ms2_explained_intensity": 0.9212}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/112 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Decarboxydivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCC)=CC(OC)=C1)C(OC2=CC(CCC)=CC(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "344.162", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718552", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "343.154040", "FORMULA": "C20H24O5", "INCHI": "InChI=1S/C20H24O5/c1-4-6-13-8-15(21)11-17(9-13)25-20(23)19-14(7-5-2)10-16(24-3)12-18(19)22/h8-12,21-22H,4-7H2,1-3H3", "INCHIAUX": "GRRCMANLWQNHJK-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][S][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Branch2][Ring1][C][O][C][=C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][=O]", "SPLASH": "splash10-0udi-0931000000-e4f19bc3d81eeece6693"}, "peaks": [[58.54648208618164, 466268.4375], [60.900390625, 638734.625], [81.0345458984375, 2484441.5], [91.01915740966797, 871811.6875], [100.37419891357422, 438888.03125], [107.08670043945312, 4939637.5], [109.06591796875, 6904261.5], [122.0374755859375, 8459703.0], [133.0661163330078, 991632.0625], [150.06871032714844, 11862870.0], [151.0764923095703, 175661040.0], [165.09225463867188, 5589004.0], [177.0563201904297, 2234546.25], [211.03909301757812, 778562.4375], [225.0552978515625, 1206821.25], [240.07803344726562, 2288314.25], [254.09469604492188, 6599685.0], [255.10189819335938, 819907.4375], [255.13478088378906, 543082.375], [283.134033203125, 8926425.0], [284.1415100097656, 3564266.75], [299.1653137207031, 55434312.0], [343.1548767089844, 28648368.0]], "ms2_explained_intensity": 0.907}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/113 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Decarboxyhypothamnolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "362.1", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718553", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "361.091748", "FORMULA": "C18H18O8", "INCHI": "InChI=1S/C18H18O8/c1-7-6-11(25-4)13(17(22)23)15(21)12(7)18(24)26-16-8(2)5-10(19)9(3)14(16)20/h5-6,19-21H,1-4H3,(H,22,23)", "INCHIAUX": "WSTILCLQPLCYEH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][O][=C][Branch2][Ring2][=Branch1][C][=Branch2][Ring1][P][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][C][=Branch1][C][=O][O][O][O][C][O]", "SPLASH": "splash10-0w29-0905000000-d686ae47afc138ab5e5a"}, "peaks": [[88.72770690917969, 1135265.375], [89.03984832763672, 1831095.375], [91.82178497314453, 1196182.75], [97.02945709228516, 1205336.375], [97.06592559814453, 1967644.875], [100.50801086425781, 970472.375], [107.05001068115234, 7521408.5], [119.05035400390625, 8886697.0], [125.06031036376953, 1884418.0], [135.0450439453125, 19037028.0], [137.06082153320312, 1304283.0], [138.0322265625, 24714246.0], [152.0480194091797, 4261580.5], [153.05569458007812, 116748384.0], [181.0507049560547, 2105194.25], [189.27932739257812, 993828.4375], [207.0299072265625, 1425534.5], [317.1029968261719, 1426403.125], [334.07269287109375, 1127577.375], [361.0924377441406, 114250424.0]], "ms2_explained_intensity": 0.6225}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/114 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Decarboxy-2?-O-methyldivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)CCC)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "358.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718554", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "357.169930", "FORMULA": "C21H26O5", "INCHI": "InChI=1S/C21H26O5/c1-5-7-14-9-16(24-3)12-18(10-14)26-21(23)20-15(8-6-2)11-17(25-4)13-19(20)22/h9-13,22H,5-8H2,1-4H3", "INCHIAUX": "JKMXDCXIFDAEJT-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][O][C]", "SPLASH": "splash10-014i-0902000000-b51e4bce5a88c73c2417"}, "peaks": [[52.548126220703125, 49718.60546875], [65.811279296875, 44254.5625], [73.4252700805664, 58714.015625], [105.03394317626953, 66566.859375], [108.0217514038086, 82317.578125], [109.60040283203125, 42833.0703125], [122.03739929199219, 3287616.5], [132.6736602783203, 46265.140625], [135.04510498046875, 146800.25], [149.02450561523438, 130342.2734375], [149.06044006347656, 47005.4765625], [150.06871032714844, 2561782.5], [165.09213256835938, 16848212.0], [189.0935516357422, 64001.45703125], [207.0672607421875, 68179.953125], [221.00909423828125, 53137.3359375], [224.6822967529297, 44375.1484375], [226.0640411376953, 52170.59375], [252.11439514160156, 46318.12109375], [254.09664916992188, 92492.1015625], [270.1261901855469, 278602.0], [283.1357116699219, 68265.046875], [285.7532958984375, 53478.55078125], [295.0951232910156, 54983.2421875], [297.15130615234375, 104334.9453125], [298.1573791503906, 490916.3125], [313.1813049316406, 2291713.25], [325.14495849609375, 278896.0], [357.17059326171875, 2950087.5]], "ms2_explained_intensity": 0.8901}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/115 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Decarboxy-2?-O-methylnorimbricaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(OC2=CC(CCC)=CC(OC)=C2)=O)C(CCCCC)=CC(O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718555", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.185847", "FORMULA": "C22H28O5", "INCHI": "InChI=1S/C22H28O5/c1-4-6-7-9-16-12-17(23)13-20(24)21(16)22(25)27-19-11-15(8-5-2)10-18(14-19)26-3/h10-14,23-24H,4-9H2,1-3H3", "INCHIAUX": "MWHUTAVRYIBHAV-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0a4i-3090000000-e12e83a8ef0ac9b27a90"}, "peaks": [[51.64189147949219, 62934.7890625], [55.931541442871094, 76894.2265625], [63.0241813659668, 292322.4375], [65.0036849975586, 80993.4375], [65.84024810791016, 66216.796875], [75.6552963256836, 61037.2421875], [79.20414733886719, 70358.59375], [91.01914978027344, 512037.09375], [161.09796142578125, 254215.40625], [205.08721923828125, 2857391.5], [211.45977783203125, 72939.953125], [223.09840393066406, 83974.171875], [339.1539001464844, 64554.36328125], [371.184814453125, 143829.9375]], "ms2_explained_intensity": 0.8683}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/116 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Decarboxynorimbricaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCCCC)=CC(O)=C1)C(OC2=CC(CCC)=CC(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "358.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718556", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "357.169942", "FORMULA": "C21H26O5", "INCHI": "InChI=1S/C21H26O5/c1-3-5-6-8-15-11-17(23)13-19(24)20(15)21(25)26-18-10-14(7-4-2)9-16(22)12-18/h9-13,22-24H,3-8H2,1-2H3", "INCHIAUX": "ISTWWFHRVAZARK-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][P][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][C][Branch2][Ring1][C][O][C][=C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][=O]", "SPLASH": "splash10-0a4i-1090000000-41d8b2d97e9882a6f1ba"}, "peaks": [[50.648643493652344, 124298.7578125], [56.53904342651367, 152218.78125], [59.18563461303711, 154929.96875], [63.02391815185547, 1157715.875], [65.00338745117188, 405568.375], [70.44869995117188, 160344.515625], [80.74083709716797, 155712.671875], [91.01908111572266, 3382816.0], [99.14093780517578, 139035.890625], [105.03479766845703, 405944.75], [133.10263061523438, 239758.25], [151.04405212402344, 150827.640625], [161.09730529785156, 1429894.5], [177.0555877685547, 400876.78125], [186.04208374023438, 133375.046875], [205.08706665039062, 31874324.0], [223.09718322753906, 996893.5], [357.171142578125, 1006422.1875]], "ms2_explained_intensity": 0.9487}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/117 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Decarboxyperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCCCC)=CC(OC)=C1)C(OC2=CC(CCCCC)=CC(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "400.225", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718557", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "399.217041", "FORMULA": "C24H32O5", "INCHI": "InChI=1S/C24H32O5/c1-4-6-8-10-17-12-19(25)15-21(13-17)29-24(27)23-18(11-9-7-5-2)14-20(28-3)16-22(23)26/h12-16,25-26H,4-11H2,1-3H3", "INCHIAUX": "NMNCVLXWLPXGJU-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][C][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][C][Branch2][Ring1][Ring2][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][=O]", "SPLASH": "splash10-004i-0905000000-10c70f3405aa7464277b"}, "peaks": [[50.026512145996094, 96231.703125], [54.154537200927734, 93403.71875], [80.2983627319336, 93455.875], [81.03472137451172, 219979.0], [85.49217987060547, 80090.265625], [122.03736114501953, 996130.5], [135.04527282714844, 208001.09375], [135.1183319091797, 222449.671875], [137.0971221923828, 551507.25], [171.3222198486328, 84992.7734375], [178.10044860839844, 243403.671875], [179.1078643798828, 9897785.0], [193.1242218017578, 150018.0], [203.1055145263672, 117260.3671875], [205.08758544921875, 178838.9375], [225.05642700195312, 187829.421875], [282.12701416015625, 458619.53125], [329.146240234375, 96286.2421875], [339.1970520019531, 235027.953125], [355.22760009765625, 4218356.5], [399.2174987792969, 2520293.0], [399.2836608886719, 122854.0546875]], "ms2_explained_intensity": 0.8432}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/118 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Decarboxythamnolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "376.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718558", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.071550", "FORMULA": "C18H16O9", "INCHI": "InChI=1S/C18H16O9/c1-7-5-11(26-3)13(17(23)24)15(22)12(7)18(25)27-16-8(2)4-10(20)9(6-19)14(16)21/h4-6,20-22H,1-3H3,(H,23,24)", "INCHIAUX": "JQHGZAGUFPJYDL-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][N][=C][Branch2][Ring2][=Branch1][C][=Branch2][Ring1][P][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][C][=Branch1][C][=O][O][O][O][C][=O][O]", "SPLASH": "splash10-014i-0903000000-1a1e5d8b0c4d72901af3"}, "peaks": [[50.9538459777832, 1357233.125], [57.055606842041016, 1383094.5], [65.13984680175781, 1402836.5], [75.71461486816406, 1385428.5], [83.05044555664062, 3029623.0], [93.03483581542969, 8552460.0], [97.02975463867188, 2918840.25], [109.02997589111328, 2468365.75], [111.04521942138672, 3950244.25], [121.02947998046875, 14662849.0], [124.01676177978516, 8591212.0], [137.0243377685547, 1680768.375], [138.0324249267578, 5025258.5], [139.04013061523438, 26101984.0], [147.9656982421875, 1219001.25], [165.01918029785156, 6154102.5], [165.03468322753906, 1372745.125], [167.0350799560547, 234749856.0], [193.014404296875, 1961807.25], [375.0720520019531, 113892224.0]], "ms2_explained_intensity": 0.7297}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/119 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Dechlorodiploicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(C)C(Cl)=C(OC)C(Cl)=C3OC2=O)=CC(O)=C1Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "387.967", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718559", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "386.959412", "FORMULA": "C16H11Cl3O5", "INCHI": "InChI=1S/C16H11Cl3O5/c1-5-9-8(4-7(20)10(5)17)23-13-6(2)11(18)14(22-3)12(19)15(13)24-16(9)21/h4,20H,1-3H3", "INCHIAUX": "LSRZUHYIVQJJRO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][N][O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O][C][Ring1][S][=O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Cl]", "SPLASH": "splash10-000i-0009000000-4dd2fe3a48db340ba801"}, "peaks": [[243.99246215820312, 52650.89453125], [291.97149658203125, 48793.01953125], [292.97869873046875, 75353.890625], [307.9671936035156, 100723.859375], [310.9898986816406, 73916.6484375], [327.9470520019531, 776989.4375], [335.95806884765625, 297200.96875], [336.9687805175781, 108220.7109375], [342.970458984375, 107710.3828125], [350.9832763671875, 446562.78125], [386.95977783203125, 3266614.75]], "ms2_explained_intensity": 0.39}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/120 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3'-Dechlorolecideiodin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C([H])=C2OC(C(C)=C(C(OC)=O)C(O)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "364.035", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718560", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "363.026703", "FORMULA": "C17H13ClO7", "INCHI": "InChI=1S/C17H13ClO7/c1-6-13-10(5-9(20)14(6)18)24-15-7(2)12(16(21)23-3)8(19)4-11(15)25-17(13)22/h4-5,19-20H,1-3H3", "INCHIAUX": "WVDLPXKUDQYIEY-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][H][=C][Ring1][#Branch2][O][C][Branch2][Ring1][Ring1][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-03dr-0089000000-128775c7bc9dbc1f6c09"}, "peaks": [[54.48618698120117, 1386503.875], [115.2907485961914, 1222773.375], [153.15939331054688, 1746053.625], [167.05029296875, 1826967.375], [195.04617309570312, 1759149.625], [209.0012664794922, 2126278.25], [212.7428436279297, 1219837.0], [231.02243041992188, 2884641.75], [235.01722717285156, 2925746.5], [238.10450744628906, 1186264.125], [259.0175476074219, 4443248.0], [263.0123596191406, 11459025.0], [287.01177978515625, 43992312.0], [331.0018310546875, 12368977.0], [363.0274658203125, 59148228.0]], "ms2_explained_intensity": 0.5597}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/121 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Dechloro-4-O-methyldiploicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(C)C(Cl)=C(OC)C(Cl)=C3OC2=O)=CC(OC)=C1Cl", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "401.983", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718561", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "402.989807", "FORMULA": "C17H13Cl3O5", "INCHI": "InChI=1S/C17H13Cl3O5/c1-6-10-8(5-9(22-3)11(6)18)24-14-7(2)12(19)15(23-4)13(20)16(14)25-17(10)21/h5H,1-4H3", "INCHIAUX": "HEZSUFJPGFDKIG-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][N][O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O][C][Ring1][S][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][Cl]", "SPLASH": "splash10-0udi-0456900000-15505d622be20dfab34b"}, "peaks": [[53.14508056640625, 12249.6357421875], [72.71824645996094, 11613.65234375], [77.03876495361328, 20282.39453125], [79.0544662475586, 14327.1728515625], [95.04924774169922, 53838.87109375], [98.9997329711914, 43877.4765625], [105.04499816894531, 16450.150390625], [113.01469421386719, 24949.615234375], [125.98714447021484, 24183.56640625], [126.99491882324219, 52654.265625], [141.0695037841797, 23478.27734375], [142.01768493652344, 96414.625], [153.9820098876953, 14593.3671875], [154.98924255371094, 70669.6640625], [161.96310424804688, 42482.33984375], [164.04632568359375, 15426.140625], [169.0051727294922, 317520.1875], [169.01905822753906, 12028.28125], [169.0646514892578, 30623.046875], [170.01211547851562, 21839.22265625], [176.98684692382812, 241464.5625], [197.0593719482422, 47674.65625], [198.00828552246094, 36371.71875], [199.0153045654297, 62451.49609375], [202.0178680419922, 25824.380859375], [203.02426147460938, 16871.7265625], [204.98153686523438, 90815.328125], [212.08277893066406, 27016.31640625], [216.01820373535156, 21506.92578125], [218.01304626464844, 39613.74609375], [224.99005126953125, 20052.08203125], [231.0209197998047, 53976.66015625], [232.03013610839844, 19103.0], [233.0364227294922, 49468.0625], [236.9871063232422, 21152.107421875], [246.00784301757812, 37976.15234375], [246.53436279296875, 12419.7958984375], [247.05226135253906, 154289.78125], [252.9817657470703, 31432.80859375], [259.0156555175781, 39745.46875], [261.03094482421875, 104820.046875], [264.98272705078125, 51526.140625], [266.9977111816406, 19779.1328125], [268.9783935546875, 25773.5234375], [275.01202392578125, 19069.416015625], [275.0456848144531, 63763.72265625], [276.05517578125, 127764.71875], [277.0625915527344, 53172.21484375], [280.976318359375, 79199.2890625], [281.013671875, 58768.57421875], [281.9842834472656, 19403.890625], [289.0272216796875, 27033.95703125], [292.97784423828125, 78104.609375], [296.00091552734375, 79550.125], [297.00616455078125, 16029.505859375], [302.93695068359375, 18076.158203125], [303.0421447753906, 20472.357421875], [304.0488586425781, 28666.19921875], [305.0576171875, 27873.83203125], [306.99176025390625, 21484.857421875], [308.000244140625, 39082.65625], [309.0091552734375, 86130.640625], [311.0235900878906, 376359.5], [311.9949645996094, 22212.01953125], [314.9736022949219, 29957.6015625], [323.99432373046875, 58150.59375], [324.0357666015625, 63273.26953125], [325.0040283203125, 29077.34375], [327.0191955566406, 50806.46875], [330.9326171875, 20794.7734375], [331.0372619628906, 25936.69921875], [335.99468994140625, 39998.59375], [339.0180969238281, 250914.515625], [340.02764892578125, 41480.3125], [342.96826171875, 32810.46875], [345.95623779296875, 44501.20703125], [351.99078369140625, 78138.2265625], [352.99786376953125, 72905.9296875], [359.0002746582031, 15925.08984375], [360.9800109863281, 69001.4296875], [367.0138244628906, 162016.125], [368.0215759277344, 17209.841796875], [370.9622497558594, 45868.40234375], [371.0239562988281, 25179.921875], [374.9930419921875, 22647.328125], [402.9903869628906, 2526972.0], [426.94195556640625, 15299.4873046875]], "ms2_explained_intensity": 0.623}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/122 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Dechloro-8-O-methylthiomelin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC=C(Cl)C2=C1C(C3=C(OC)C=C(C)C(OC)=C3O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "320.045", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718562", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "321.052124", "FORMULA": "C16H13ClO5", "INCHI": "InChI=1S/C16H13ClO5/c1-7-6-10(20-2)12-13(19)11-9(18)5-4-8(17)15(11)22-16(12)14(7)21-3/h4-6,18H,1-3H3", "INCHIAUX": "SWHQOGSBEAKAGP-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][Ring1][#C][=O]", "SPLASH": "splash10-00di-0039000000-6be7cb09d6182003645a"}, "peaks": [[65.45487213134766, 877162.0], [80.69960021972656, 972188.875], [170.98399353027344, 884836.9375], [235.0160369873047, 2397087.25], [263.01043701171875, 6000256.5], [291.0056457519531, 58005688.0], [295.2104187011719, 803121.375], [306.0289306640625, 24815252.0], [306.0730285644531, 1343728.0], [321.0525207519531, 139805056.0]], "ms2_explained_intensity": 0.3904}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/123 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-Dechloro-8-O-methylthiomelin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C=CC2=C1C(C3=C(OC)C=C(C)C(OC)=C3O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "320.045", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718563", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "321.052124", "FORMULA": "C16H13ClO5", "INCHI": "InChI=1S/C16H13ClO5/c1-7-6-10(20-2)12-14(19)11-9(5-4-8(17)13(11)18)22-16(12)15(7)21-3/h4-6,18H,1-3H3", "INCHIAUX": "WALGTXKIVNMFQE-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][Ring1][#C][=O]", "SPLASH": "splash10-00di-0039000000-73271d1cf241525920ba"}, "peaks": [[83.5188980102539, 1749063.0], [95.58463287353516, 1383486.5], [96.34481048583984, 1405924.625], [179.0269012451172, 1405380.0], [194.1329803466797, 1466037.25], [200.04637145996094, 2084371.5], [235.0149688720703, 7396894.0], [263.0107116699219, 16291306.0], [291.0054626464844, 146829344.0], [306.02923583984375, 33745004.0], [321.05242919921875, 356463872.0]], "ms2_explained_intensity": 0.3643}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/124 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Dechloropannarin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(OC2=C(C=O)C(O)=CC(C)=C32)C(OC3=O)=C(C(OC)=C1)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "328.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718564", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "327.087170", "FORMULA": "C18H16O6", "INCHI": "InChI=1S/C18H16O6/c1-8-5-12(20)11(7-19)17-14(8)18(21)24-16-10(3)13(22-4)6-9(2)15(16)23-17/h5-7,20H,1-4H3", "INCHIAUX": "JXAOVLJGKMYVPO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Ring1][Ring2][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch1][=Branch1][O][C][Ring1][Ring2][=O][=C][Branch1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C]", "SPLASH": "splash10-00or-5039000000-b01321d64dd9479272cc"}, "peaks": [[53.96509552001953, 137764.53125], [68.99824523925781, 8157949.5], [76.31285095214844, 152011.4375], [77.06519317626953, 146730.15625], [105.03473663330078, 197217.71875], [120.57801055908203, 138974.796875], [136.05264282226562, 210457.703125], [193.83639526367188, 138967.984375], [197.06103515625, 453940.5], [211.07763671875, 272002.34375], [225.05609130859375, 301398.4375], [239.0706787109375, 308405.96875], [240.0792236328125, 1109992.0], [255.10386657714844, 379159.84375], [257.0822448730469, 233060.5], [266.0563049316406, 136736.9375], [268.0747375488281, 1359848.625], [275.2774658203125, 145436.0625], [283.0977478027344, 629962.875], [299.0938415527344, 374207.875], [306.8328857421875, 156723.75], [321.8487243652344, 145075.53125], [327.0876159667969, 14127360.0]], "ms2_explained_intensity": 0.4802}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/125 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Dechlorothiomelin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC=C(Cl)C2=C1C(C3=C(O)C=C(C)C(OC)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "306.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718565", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "305.022339", "FORMULA": "C15H11ClO5", "INCHI": "InChI=1S/C15H11ClO5/c1-6-5-9(18)11-12(19)10-8(17)4-3-7(16)14(10)21-15(11)13(6)20-2/h3-5,17-18H,1-2H3", "INCHIAUX": "HTHXWUNCBPQPCS-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][Ring1][=C][=O]", "SPLASH": "splash10-052r-0096000000-fd3930890365f895e6b4"}, "peaks": [[57.52937316894531, 17986.90625], [70.63218688964844, 15473.6748046875], [116.60582733154297, 14049.32421875], [142.04222106933594, 16618.951171875], [169.02859497070312, 24751.71875], [170.0372314453125, 61377.2265625], [197.02474975585938, 15734.0576171875], [198.03286743164062, 138288.546875], [226.0272979736328, 58884.3125], [254.02169799804688, 68689.9609375], [254.0527801513672, 15910.3564453125], [260.99554443359375, 25018.828125], [262.0054931640625, 23041.20703125], [276.99212646484375, 16485.71875], [289.9989318847656, 4339341.0], [291.0011901855469, 22028.115234375], [305.0223388671875, 3543185.75]], "ms2_explained_intensity": 0.5689}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/126 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-Dechlorothiomelin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C=CC2=C1C(C3=C(O)C=C(C)C(OC)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "306.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718566", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "305.022308", "FORMULA": "C15H11ClO5", "INCHI": "InChI=1S/C15H11ClO5/c1-6-5-8(17)10-13(19)11-9(4-3-7(16)12(11)18)21-15(10)14(6)20-2/h3-5,17-18H,1-2H3", "INCHIAUX": "CDKKJMKIQSUIMA-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][Ring1][=C][=O]", "SPLASH": "splash10-052r-0197000000-23af1af8eb449f941274"}, "peaks": [[72.23228454589844, 9157.1953125], [72.95841217041016, 7895.248046875], [130.0058135986328, 10838.3388671875], [142.0426025390625, 68469.796875], [145.041015625, 8139.88720703125], [157.02999877929688, 23850.1796875], [158.00120544433594, 32141.69921875], [169.0301513671875, 27619.775390625], [170.0375518798828, 133306.890625], [197.0252685546875, 50693.78125], [198.0325927734375, 139192.625], [222.3982696533203, 7590.1162109375], [225.0185546875, 8644.7236328125], [226.02708435058594, 145840.21875], [254.02276611328125, 23334.685546875], [289.9988708496094, 2998588.5], [305.02227783203125, 2523985.25]], "ms2_explained_intensity": 0.5889}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/127 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Dechlorovicanicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(C)C=C(OC)C(C)=C3OC2=O)=C(C)C(O)=C1Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "348.077", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718567", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "347.068665", "FORMULA": "C18H17ClO5", "INCHI": "InChI=1S/C18H17ClO5/c1-7-6-11(22-5)8(2)17-15(7)23-16-10(4)14(20)13(19)9(3)12(16)18(21)24-17/h6,20H,1-5H3", "INCHIAUX": "UAKCXRFJSDHUDM-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][=Branch2][O][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][Ring1][#C][=O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Cl]", "SPLASH": "splash10-0002-0049000000-453fe1d3119a0a7caa37"}, "peaks": [[55.16410827636719, 356108.625], [66.3891830444336, 357713.59375], [101.21778106689453, 324781.125], [149.48495483398438, 357188.625], [197.0609893798828, 334253.9375], [209.06134033203125, 682740.6875], [223.07717895507812, 963895.0625], [225.053955078125, 386590.3125], [232.64964294433594, 383566.4375], [235.01638793945312, 791707.0], [239.071044921875, 1351236.125], [244.0670166015625, 416545.53125], [245.03758239746094, 3077003.5], [251.0720672607422, 570633.25], [252.0798797607422, 699554.5], [259.05450439453125, 345478.15625], [268.07464599609375, 662955.3125], [273.0328674316406, 1326450.125], [287.049072265625, 1231974.25], [288.0559387207031, 13459942.0], [296.0676574707031, 1562031.875], [297.07562255859375, 373265.0625], [303.0794372558594, 7138551.0], [303.8549499511719, 367151.59375], [304.0523681640625, 649810.25], [311.092529296875, 5601103.0], [347.0688171386719, 47512424.0], [353.4840087890625, 353786.15625]], "ms2_explained_intensity": 0.4542}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/128 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "7-Dechlorovicanicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(C)C(Cl)=C(OC)C(C)=C3OC2=O)=C(C)C(O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "348.077", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718568", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "347.068390", "FORMULA": "C18H17ClO5", "INCHI": "InChI=1S/C18H17ClO5/c1-7-6-11(20)8(2)14-12(7)18(21)24-17-10(4)15(22-5)13(19)9(3)16(17)23-14/h6,20H,1-5H3", "INCHIAUX": "DWBZKAWTQIVZJA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][N][O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][O][O][C][Ring1][S][=O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-0002-0019000000-d426ba101db0b49bb3f1"}, "peaks": [[55.86991500854492, 35963.43359375], [99.20149993896484, 32027.59765625], [115.69762420654297, 28252.03125], [120.11122131347656, 37329.453125], [147.90968322753906, 29050.57421875], [197.06138610839844, 43538.86328125], [200.04734802246094, 57647.671875], [211.07562255859375, 38924.2890625], [239.0713653564453, 74320.890625], [242.05892944335938, 70405.2109375], [245.58973693847656, 30477.271484375], [252.07907104492188, 57882.3046875], [257.08203125, 116287.390625], [268.07977294921875, 29686.60546875], [288.05633544921875, 379408.03125], [296.0691223144531, 240158.96875], [303.0787658691406, 131366.59375], [310.1407470703125, 31451.5859375], [311.0927429199219, 1288696.375], [347.06878662109375, 4168384.25], [368.96185302734375, 30109.87890625]], "ms2_explained_intensity": 0.3594}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/129 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Dehydrocollatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1OC2=C(CC(CCCCC)=O)C=C(OC)C=C2OC3=C(CC4(OC(C)CCC4)OC5=O)C5=C(O)C=C31", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "524.205", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718569", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "525.211060", "FORMULA": "C29H32O9", "INCHI": "InChI=1S/C29H32O9/c1-4-5-6-9-18(30)11-17-12-19(34-3)13-23-25(17)36-27(32)20-14-22(31)24-21(26(20)35-23)15-29(38-28(24)33)10-7-8-16(2)37-29/h12-14,16,31H,4-11,15H2,1-3H3", "INCHIAUX": "TUQFLDMBFXLONI-UHFFFAOYSA-N", "SELFIES": "[O][=C][O][C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][O][C][=C][Branch2][Ring1][C][C][C][Branch1][O][O][C][Branch1][C][C][C][C][C][Ring1][#Branch1][O][C][=O][C][Ring1][Ring1][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][Ring2][Ring2][Branch1]", "SPLASH": "splash10-056r-0230490000-b608f092ec8e18969cf9"}, "peaks": [[57.86016845703125, 90837.140625], [60.64356994628906, 77898.9140625], [64.14614868164062, 79595.4140625], [69.0697250366211, 509569.0], [71.08557891845703, 376387.84375], [81.07015991210938, 162631.296875], [84.81622314453125, 90247.15625], [97.06468963623047, 132061.03125], [99.08100128173828, 122274.3125], [109.06454467773438, 95279.875], [115.05400085449219, 109590.1015625], [128.0626220703125, 90503.4921875], [131.04901123046875, 86469.7265625], [135.0446319580078, 156720.296875], [136.05194091796875, 112138.6328125], [137.0606689453125, 94808.0390625], [147.04444885253906, 159575.65625], [148.49696350097656, 81896.828125], [149.05970764160156, 211226.0625], [151.0386962890625, 88562.875], [161.05934143066406, 164117.96875], [163.03909301757812, 168354.90625], [164.04676818847656, 985725.25], [175.07528686523438, 268167.75], [176.04632568359375, 214425.359375], [177.02207946777344, 78693.3984375], [177.05438232421875, 366482.5625], [182.05645751953125, 83974.6328125], [185.05984497070312, 106869.7578125], [189.0557403564453, 155753.578125], [189.09100341796875, 113427.390625], [191.0341796875, 187625.703125], [192.0413055419922, 335463.53125], [199.075439453125, 342049.28125], [203.06971740722656, 172641.296875], [204.04202270507812, 182007.359375], [206.05715942382812, 664506.375], [214.06251525878906, 90694.9609375], [217.04942321777344, 216115.15625], [217.08602905273438, 337278.9375], [227.07037353515625, 250297.4375], [229.08621215820312, 263017.6875], [231.0653076171875, 476192.21875], [239.0670623779297, 102183.8515625], [240.07821655273438, 109181.75], [243.06646728515625, 126178.2578125], [244.1090545654297, 283086.96875], [245.08116149902344, 958388.6875], [246.08880615234375, 943020.5], [251.07000732421875, 105988.71875], [257.4063415527344, 88337.1796875], [262.1195983886719, 1045728.6875], [263.1280822753906, 326684.28125], [268.0376892089844, 94291.5234375], [293.0462951660156, 113783.6796875], [295.0596923828125, 120055.609375], [311.0558166503906, 150295.53125], [313.0711364746094, 192093.015625], [323.0938415527344, 100510.640625], [343.62432861328125, 91702.5], [365.1398010253906, 138103.203125], [367.1222839355469, 109235.421875], [383.1495361328125, 338614.28125], [385.16632080078125, 288520.0625], [391.12139892578125, 105339.875], [393.133056640625, 354626.65625], [393.1935729980469, 103305.421875], [407.14837646484375, 171337.953125], [409.1318359375, 119657.1953125], [411.1448974609375, 1051320.25], [423.1471252441406, 619406.6875], [433.1268310546875, 173231.046875], [435.13916015625, 132473.65625], [437.1200866699219, 103357.3203125], [439.2132873535156, 193274.015625], [445.1991271972656, 118614.5234375], [451.1409606933594, 650477.75], [452.15106201171875, 102283.8828125], [453.15386962890625, 125437.4453125], [461.1963195800781, 318432.59375], [463.2112121582031, 354199.75], [465.19171142578125, 3152655.0], [479.21173095703125, 143630.984375], [481.2215881347656, 535332.625], [483.2021484375, 144539.65625], [489.1921081542969, 845380.75], [507.20147705078125, 9765841.0], [525.2122192382812, 10119898.0]], "ms2_explained_intensity": 0.7463}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/130 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Dehydroconstipatic acid or Isomuronic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1O[C@H](C(C(O)=O)=C1C)CCCCCCCCCCCCCC(C)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "366.241", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718570", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "367.247375", "FORMULA": "C21H34O5", "INCHI": "InChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m0/s1", "INCHIAUX": "KYSXDEQQOVVLIN-SFHVURJKSA-N", "SELFIES": "[O][=C][O][C@H1][Branch1][=N][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][=O]", "SPLASH": "splash10-014i-6309000000-8c756c06911e6132a8ad"}, "peaks": [[55.0543212890625, 3717171.75], [57.05147171020508, 948834.6875], [58.06436538696289, 895066.0], [67.05428314208984, 8284020.0], [69.06995391845703, 3561503.5], [71.04904174804688, 1485195.125], [79.05425262451172, 4980945.5], [81.06989288330078, 12010715.0], [83.08563232421875, 2912844.0], [83.4310302734375, 844167.125], [84.0876235961914, 837132.3125], [87.89724731445312, 867297.75], [89.06124114990234, 897286.5625], [91.05429077148438, 3688692.0], [91.53577423095703, 846160.375], [93.06982421875, 6429951.5], [95.08574676513672, 9895053.0], [97.1011962890625, 1919798.375], [105.06987762451172, 2269184.75], [107.04863739013672, 1130765.625], [107.08574676513672, 3654274.75], [109.06477355957031, 1113846.875], [109.10103607177734, 5294367.0], [111.11692810058594, 1030015.75], [119.08566284179688, 1915123.0], [121.06458282470703, 7481577.5], [121.10125732421875, 2202881.0], [123.11703491210938, 1066478.25], [131.08580017089844, 1040774.6875], [133.10179138183594, 1106188.5], [135.08103942871094, 1216625.125], [135.11700439453125, 2993921.0], [143.4069061279297, 942188.1875], [161.13150024414062, 933825.9375], [163.07569885253906, 1204700.875], [271.2267150878906, 3843351.75], [275.2369079589844, 1062003.875], [285.22100830078125, 1135510.25], [303.2321472167969, 5657391.0], [313.2156677246094, 1218054.125], [321.2424621582031, 1972256.625], [331.2265625, 3159120.25], [349.2373352050781, 8502922.0], [367.2479248046875, 68893448.0]], "ms2_explained_intensity": 0.6145}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/131 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylbarbatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=C(C)C(O)=C1C(OC2=C(C)C(O)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "346.105", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718571", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "345.097369", "FORMULA": "C18H18O7", "INCHI": "InChI=1S/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)", "INCHIAUX": "COUKTHZXLGYKPK-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][N][=O]", "SPLASH": "splash10-001i-0900000000-82c76ec4e5b9c6647637"}, "peaks": [[52.534019470214844, 999843.3125], [55.01901626586914, 8113419.5], [62.90459060668945, 886136.4375], [63.02397537231445, 846474.5], [74.14732360839844, 860047.5], [77.03960418701172, 1032700.0625], [81.02928924560547, 1119910.25], [81.03449249267578, 4460896.0], [93.07093048095703, 11492589.0], [95.0499038696289, 2143236.5], [104.08341979980469, 902589.625], [105.79190826416016, 866588.6875], [119.05040740966797, 23282556.0], [137.06085205078125, 49894852.0], [147.74557495117188, 955957.5], [151.200439453125, 1005005.875], [154.34170532226562, 924603.9375], [163.04013061523438, 55607484.0], [181.0506134033203, 372282272.0], [196.8586883544922, 834925.5], [266.1051025390625, 976059.5625], [311.2911071777344, 1486828.0], [314.6985168457031, 930295.9375], [326.1210632324219, 924653.9375], [345.0976257324219, 37477196.0]], "ms2_explained_intensity": 0.9134}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/132 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Demethylchodatin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(Cl)C(O)=C(Cl)C2=C1C(C3=C(O)C(Cl)=C(O)C(OC)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "389.947", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718572", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "388.938721", "FORMULA": "C15H9Cl3O6", "INCHI": "InChI=1S/C15H9Cl3O6/c1-3-4-9(19)5-10(20)7(17)12(22)15(23-2)14(5)24-13(4)8(18)11(21)6(3)16/h20-22H,1-2H3", "INCHIAUX": "OBUIAOIRKBZZNB-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][O][Ring1][#C][=O]", "SPLASH": "splash10-0079-0109000000-c23ecd9d1535663e0ae0"}, "peaks": [[54.83383560180664, 241308.921875], [82.05743408203125, 301379.96875], [88.28060913085938, 277736.6875], [94.86735534667969, 242863.75], [100.38087463378906, 291702.3125], [169.97023010253906, 835223.75], [189.9828643798828, 337712.6875], [191.33103942871094, 265131.0625], [197.96438598632812, 2778127.25], [212.951904296875, 1122590.5], [213.96141052246094, 347280.71875], [225.95907592773438, 449502.5], [253.955322265625, 702902.9375], [281.9522705078125, 301125.09375], [299.1864318847656, 246403.6875], [337.9397277832031, 558743.9375], [373.9154357910156, 13864297.0], [388.93902587890625, 14827693.0]], "ms2_explained_intensity": 0.5527}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/133 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethyldiffractaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(C)=CC(O)=C1C)=C1OC)OC2=CC(C)=C(C(O)=O)C(O)=C2C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "360.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718573", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.112797", "FORMULA": "C19H20O7", "INCHI": "InChI=1S/C19H20O7/c1-8-6-12(20)10(3)17(25-5)15(8)19(24)26-13-7-9(2)14(18(22)23)16(21)11(13)4/h6-7,20-21H,1-5H3,(H,22,23)", "INCHIAUX": "LDUIGKBGAKEQFZ-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][Branch1][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][C][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C]", "SPLASH": "splash10-01q9-0901000000-ab8dda841fc0732c0338"}, "peaks": [[50.113853454589844, 109648.6015625], [55.019107818603516, 246077.171875], [65.10303497314453, 108402.2578125], [78.9813232421875, 123590.0390625], [88.0115966796875, 127404.2890625], [91.05518341064453, 134321.5], [91.97071075439453, 110590.3125], [93.07099151611328, 346587.0], [95.050537109375, 135344.953125], [104.37303924560547, 115750.6015625], [117.03215026855469, 116803.8828125], [119.05028533935547, 14377411.0], [136.0528564453125, 668172.5625], [137.0609130859375, 2235063.0], [151.07679748535156, 134787.984375], [151.71316528320312, 107113.8828125], [163.04014587402344, 29359802.0], [169.63607788085938, 121651.1015625], [181.05064392089844, 40170048.0], [200.29771423339844, 112934.3046875], [296.6881103515625, 119464.4765625], [359.1134948730469, 13639588.0]], "ms2_explained_intensity": 0.8548}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/134 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylglomellic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCC)=O)=CC(O)=C1)C(OC2=CC(CC(CCC)=O)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "458.158", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718574", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.149938", "FORMULA": "C24H26O9", "INCHI": "InChI=1S/C24H26O9/c1-3-5-15(25)7-13-9-17(27)11-19(28)22(13)24(32)33-18-10-14(8-16(26)6-4-2)21(23(30)31)20(29)12-18/h9-12,27-29H,3-8H2,1-2H3,(H,30,31)", "INCHIAUX": "XKZXRAVNBWFZRU-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][C][Branch1][C][O][=C][Ring1][=N][C][Branch2][Ring1][=C][O][C][=C][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][S][=O]", "SPLASH": "splash10-000i-1490000000-ce175d9ef68a1aa385af"}, "peaks": [[51.73735427856445, 1043542.25], [79.05569458007812, 1364108.5], [81.03465270996094, 24758710.0], [81.66180419921875, 1199518.75], [105.03455352783203, 8232214.5], [123.04524993896484, 46972380.0], [143.2917938232422, 1224889.25], [146.03750610351562, 4516324.5], [149.02394104003906, 9996584.0], [161.13011169433594, 1217833.0], [164.74270629882812, 1213234.875], [167.0347442626953, 1240669.0], [186.32901000976562, 1182807.625], [193.08717346191406, 26027244.0], [218.0646209716797, 1201046.625], [219.06671142578125, 15296502.0], [237.07693481445312, 180205552.0], [457.1497802734375, 19664636.0]], "ms2_explained_intensity": 0.9194}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/135 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylglomelliferic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCC)=O)=CC(O)=C1)C(OC2=CC(CCCCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "444.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718575", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "443.170807", "FORMULA": "C24H28O8", "INCHI": "InChI=1S/C24H28O8/c1-3-5-6-8-14-11-18(13-20(28)21(14)23(29)30)32-24(31)22-15(9-16(25)7-4-2)10-17(26)12-19(22)27/h10-13,26-28H,3-9H2,1-2H3,(H,29,30)", "INCHIAUX": "WATFGHHWWIUMHJ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][C][Branch1][C][O][=C][Ring1][=N][C][Branch2][Ring1][O][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][#C][=O]", "SPLASH": "splash10-00di-0290000000-5e92981e429d0a11664d"}, "peaks": [[63.02436065673828, 1804317.375], [79.26459503173828, 1038943.8125], [81.0346908569336, 8615186.0], [91.01893615722656, 2422549.75], [105.03462982177734, 7253856.0], [107.24455261230469, 976641.8125], [122.03718566894531, 1440985.75], [123.0455551147461, 3812947.75], [135.11814880371094, 3902569.25], [137.097412109375, 9041737.0], [146.03709411621094, 2202057.25], [149.02476501464844, 6348512.0], [161.09751892089844, 1175438.5], [179.10792541503906, 21636170.0], [193.08682250976562, 2183813.25], [205.08644104003906, 4196942.5], [219.0663604736328, 28747742.0], [223.09767150878906, 123860264.0], [237.0768280029297, 49095324.0], [266.4732666015625, 851567.8125], [443.1712341308594, 14371870.0]], "ms2_explained_intensity": 0.9416}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/136 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylimbricaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCCCC)=CC(O)=C1)C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "402.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718576", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "401.160090", "FORMULA": "C22H26O7", "INCHI": "InChI=1S/C22H26O7/c1-3-5-6-8-14-9-15(23)11-17(24)20(14)22(28)29-16-10-13(7-4-2)19(21(26)27)18(25)12-16/h9-12,23-25H,3-8H2,1-2H3,(H,26,27)", "INCHIAUX": "PUAFRNVYQFDWKG-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][P][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][=O]", "SPLASH": "splash10-0002-0910000000-7e4744db5f5aab8b5585"}, "peaks": [[63.023868560791016, 2222591.25], [63.069576263427734, 975772.8125], [73.56175994873047, 1118393.5], [81.03465270996094, 6261709.5], [91.01905059814453, 16596816.0], [107.0866928100586, 13543925.0], [109.05690002441406, 1858047.125], [109.06594848632812, 21029194.0], [109.0754165649414, 1016519.75], [122.03702545166016, 2603693.75], [133.06588745117188, 7352091.5], [137.09747314453125, 1342596.0], [151.0765838623047, 65259596.0], [161.09767150878906, 3070766.75], [176.06781005859375, 1087593.75], [177.0557403564453, 20343636.0], [179.10708618164062, 3273180.5], [195.06631469726562, 408628800.0], [203.16294860839844, 1034979.8125], [205.08714294433594, 24692816.0], [209.32752990722656, 1283437.25], [223.09768676757812, 33394466.0], [279.6925964355469, 1045252.6875], [301.61962890625, 1240084.0], [313.1803283691406, 1439507.875], [401.1603088378906, 37561004.0], [401.2271423339844, 2011965.125]], "ms2_explained_intensity": 0.9279}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/137 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylloxodellic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCC)=O)=CC(O)=C1)C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718577", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.138997", "FORMULA": "C22H24O8", "INCHI": "InChI=1S/C22H24O8/c1-3-5-12-9-16(11-18(26)19(12)21(27)28)30-22(29)20-13(7-14(23)6-4-2)8-15(24)10-17(20)25/h8-11,24-26H,3-7H2,1-2H3,(H,27,28)", "INCHIAUX": "NXXLFSOYYDAXLM-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][C][Branch1][C][O][=C][Ring1][=N][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][=O]", "SPLASH": "splash10-0002-0930000000-297dba1496a38f0c0aa6"}, "peaks": [[61.618873596191406, 1321640.75], [63.02424240112305, 1726007.875], [81.03453063964844, 13348643.0], [85.60576629638672, 1588400.875], [91.01901245117188, 3803713.0], [105.03469848632812, 12489632.0], [107.08654022216797, 8796056.0], [109.06604766845703, 12800333.0], [122.03730773925781, 1760832.625], [123.04518127441406, 9380991.0], [133.06610107421875, 5046203.0], [146.0373992919922, 4765402.5], [149.02439880371094, 15253160.0], [151.07650756835938, 39538548.0], [177.05496215820312, 9512721.0], [193.08676147460938, 4571047.0], [195.06631469726562, 212544960.0], [219.0663299560547, 52150668.0], [237.07693481445312, 78554072.0], [415.1396789550781, 19401752.0]], "ms2_explained_intensity": 0.9561}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/138 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylmicrophyllinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(OC2=CC(CC(CCCCC)=O)=C(C(O)=C2)C(O)=O)=O)C(CC(CCCCC)=O)=CC(O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "514.22", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718578", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "513.212683", "FORMULA": "C28H34O9", "INCHI": "InChI=1S/C28H34O9/c1-3-5-7-9-19(29)11-17-13-21(31)15-23(32)26(17)28(36)37-22-14-18(12-20(30)10-8-6-4-2)25(27(34)35)24(33)16-22/h13-16,31-33H,3-12H2,1-2H3,(H,34,35)", "INCHIAUX": "QRUYEWIRXSISNL-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][S][O][C][=C][C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][=C][Branch1][Branch2][C][Branch1][C][O][=C][Ring1][#C][C][Branch1][C][O][=O][=O][C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][=C][C][Branch1][C][O][=C][Ring2][Ring2][Ring2]", "SPLASH": "splash10-014i-2390000000-5ccfbdae282228ba551e"}, "peaks": [[61.16783905029297, 535182.4375], [65.86315155029297, 528567.6875], [79.0550308227539, 580293.4375], [81.03459930419922, 18545328.0], [81.04068756103516, 911040.5], [93.03477478027344, 672176.375], [105.03451538085938, 6090928.0], [123.04518127441406, 26248218.0], [130.57081604003906, 538928.3125], [146.0370635986328, 1752495.875], [149.0245361328125, 4710814.5], [221.1183624267578, 9757568.0], [247.09742736816406, 7925863.5], [265.1081848144531, 76329688.0], [513.2117309570312, 7748207.5]], "ms2_explained_intensity": 0.937}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/139 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylplanaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(CCCCC)=CC(O)=C1)=C1OC)OC2=CC(CCCCC)=C(C(O)=O)C(OC)=C2", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "458.23", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718579", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.223281", "FORMULA": "C26H34O7", "INCHI": "InChI=1S/C26H34O7/c1-5-7-9-11-17-13-19(27)15-21(31-3)24(17)26(30)33-20-14-18(12-10-8-6-2)23(25(28)29)22(16-20)32-4/h13-16,27H,5-12H2,1-4H3,(H,28,29)", "INCHIAUX": "ZACYDWHCNGMWPB-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#Branch1][C][Branch1][#C][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][=C][Ring1][C][O][C][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring1][S]", "SPLASH": "splash10-000l-0980000000-2386a52cef14411f7760"}, "peaks": [[90.43518829345703, 110486.15625], [122.03734588623047, 5721259.0], [135.04518127441406, 551098.5], [136.05288696289062, 378725.46875], [149.06027221679688, 266186.5625], [178.10018920898438, 1367897.75], [193.1234588623047, 8104915.0], [237.11322021484375, 16101475.0], [263.69580078125, 107572.78125]], "ms2_explained_intensity": 0.9933}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/140 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-O-Demethylscensidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(C)=C(Cl)C(O)=C1)=C1O2)OC3=C2C(C)=C(Cl)C(OC)=C3", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "354.006", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718580", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "355.013245", "FORMULA": "C16H12Cl2O5", "INCHI": "InChI=1S/C16H12Cl2O5/c1-6-12-9(4-8(19)13(6)17)22-15-7(2)14(18)10(21-3)5-11(15)23-16(12)20/h4-5,19H,1-3H3", "INCHIAUX": "ADQHQQIXFSDQTR-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch1][C][Branch1][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][=C][Ring1][C][O][O][C][=C][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]", "SPLASH": "splash10-0a4i-0169000000-b90f392ff12ac4dc4c60"}, "peaks": [[51.22128677368164, 17959.98828125], [54.48323440551758, 17933.841796875], [68.99720001220703, 26127.314453125], [77.03864288330078, 17116.279296875], [78.49917602539062, 20917.39453125], [79.0544204711914, 27371.51953125], [95.04985046386719, 27979.802734375], [105.04490661621094, 18766.6484375], [115.75480651855469, 18035.189453125], [128.0621337890625, 29067.458984375], [135.04376220703125, 22695.341796875], [141.07058715820312, 21731.4140625], [143.02578735351562, 22765.611328125], [149.13253784179688, 23976.400390625], [157.06468200683594, 38183.94140625], [168.0568389892578, 32429.0234375], [169.06517028808594, 38941.70703125], [171.08067321777344, 26288.2578125], [185.00070190429688, 65677.515625], [185.06051635742188, 71378.4765625], [194.48431396484375, 19053.28515625], [197.05972290039062, 67699.5859375], [198.06881713867188, 49525.40234375], [199.07630920410156, 46724.12890625], [200.08311462402344, 26582.662109375], [207.02017211914062, 42610.79296875], [213.0541534423828, 39433.03125], [219.02015686035156, 18633.689453125], [220.0279541015625, 49280.921875], [227.06964111328125, 54688.3671875], [228.0782012939453, 44326.0859375], [231.02149963378906, 33841.625], [232.02862548828125, 54956.96875], [233.03721618652344, 23060.70703125], [235.016357421875, 43135.58984375], [235.04977416992188, 18230.123046875], [241.9893798828125, 77591.6484375], [248.0243377685547, 115518.421875], [249.03131103515625, 76678.046875], [259.0160827636719, 62682.2734375], [260.02398681640625, 62891.046875], [261.0303955078125, 44778.9140625], [263.0470275878906, 889418.125], [266.9977722167969, 21625.798828125], [269.9842529296875, 29691.44140625], [275.0504455566406, 21364.369140625], [276.02020263671875, 22063.130859375], [276.0550537109375, 53082.3359375], [277.0271911621094, 32373.36328125], [285.0080261230469, 46875.92578125], [287.01092529296875, 29285.3359375], [291.0419921875, 808050.3125], [292.0487976074219, 34657.375], [294.99090576171875, 40150.19921875], [297.9798889160156, 111717.0546875], [313.0028991699219, 407399.0625], [319.0365905761719, 364972.875], [322.9878845214844, 114449.9296875], [355.0137023925781, 3058320.0]], "ms2_explained_intensity": 0.5846}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/141 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4'-O-Demethylsekikaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCC)=CC(OC)=C1)C(OC2=C(O)C=C(CCC)C(C(O)=O)=C2O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "404.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718581", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.138798", "FORMULA": "C21H24O8", "INCHI": "InChI=1S/C21H24O8/c1-4-6-11-8-13(28-3)10-14(22)16(11)21(27)29-19-15(23)9-12(7-5-2)17(18(19)24)20(25)26/h8-10,22-24H,4-7H2,1-3H3,(H,25,26)", "INCHIAUX": "PIWJSAXMICTZQD-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][S][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][Ring2][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][=N][O][=O]", "SPLASH": "splash10-0bt9-0390100000-5038fd0e196d59ec53d4"}, "peaks": [[59.477787017822266, 1483438.25], [60.50214767456055, 1422692.625], [67.17539978027344, 1508721.125], [72.87530517578125, 1479976.75], [74.48920440673828, 1435561.5], [88.60147857666016, 1282816.25], [93.03492736816406, 3085251.75], [107.01383972167969, 2452186.75], [109.02934265136719, 1549109.875], [117.05398559570312, 1301679.375], [121.06617736816406, 2393467.5], [122.03759002685547, 20644384.0], [137.06092834472656, 1688257.5], [138.0323028564453, 17683036.0], [149.06080627441406, 9973523.0], [150.06866455078125, 24447734.0], [165.05618286132812, 15805196.0], [165.09214782714844, 22398290.0], [167.0714111328125, 11374241.0], [193.02964782714844, 3084488.75], [193.05076599121094, 37786896.0], [209.0819854736328, 273257216.0], [210.2988739013672, 1380541.375], [211.06124877929688, 171520992.0], [224.94424438476562, 1999474.75], [279.3212890625, 1534674.625], [403.13958740234375, 65665388.0]], "ms2_explained_intensity": 0.8849}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/142 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylstenosporic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCC)=CC(O)=C1)C(OC2=CC(CCCCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "402.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718582", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "401.160019", "FORMULA": "C22H26O7", "INCHI": "InChI=1S/C22H26O7/c1-3-5-6-8-14-10-16(12-18(25)19(14)21(26)27)29-22(28)20-13(7-4-2)9-15(23)11-17(20)24/h9-12,23-25H,3-8H2,1-2H3,(H,26,27)", "INCHIAUX": "GAWIIZNUKGOBMI-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][#C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][Branch2][Ring1][O][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][#C][=O]", "SPLASH": "splash10-00di-0390000000-44c3fb4c99366ce87858"}, "peaks": [[52.2032356262207, 710719.0], [60.979827880859375, 595269.375], [63.023902893066406, 819197.875], [79.05557250976562, 990028.5], [81.03462219238281, 3869820.0], [91.0190200805664, 12255878.0], [91.0259017944336, 1091658.375], [98.4338607788086, 658870.4375], [122.03734588623047, 2613077.75], [131.05030822753906, 665886.125], [133.06646728515625, 2815260.0], [135.11813354492188, 6136684.0], [137.0972137451172, 13089736.0], [151.07725524902344, 754284.125], [161.09725952148438, 2457810.0], [177.05577087402344, 11906333.0], [177.4794921875, 624418.6875], [179.10792541503906, 31032368.0], [195.06622314453125, 11904921.0], [205.0872344970703, 9107122.0], [211.92947387695312, 556472.0], [223.0977020263672, 191707712.0], [280.87432861328125, 629446.0625], [401.1600646972656, 14979917.0]], "ms2_explained_intensity": 0.9384}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/143 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Demethylsuperconfluentic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCCCCCC)=O)=CC(O)=C1)C(OC2=CC(CCCCCCC)=C(C(O)=O)C(OC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "542.288", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718583", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "541.280154", "FORMULA": "C31H42O8", "INCHI": "InChI=1S/C31H42O8/c1-4-6-8-10-12-14-21-18-25(20-27(38-3)29(21)30(35)36)39-31(37)28-22(17-24(33)19-26(28)34)16-23(32)15-13-11-9-7-5-2/h17-20,33-34H,4-16H2,1-3H3,(H,35,36)", "INCHIAUX": "ROVDQKWYUMFMFC-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][=C][C][Branch1][C][O][=C][Ring1][P][C][Branch2][Ring1][#C][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][=O]", "SPLASH": "splash10-004l-1390000000-25bfbe8762a6da9e2700"}, "peaks": [[63.02404022216797, 162154.609375], [65.0031967163086, 53689.41015625], [76.66925811767578, 17112.0625], [81.03462982177734, 501053.53125], [82.59495544433594, 17828.640625], [83.84088134765625, 18600.03125], [105.02558135986328, 33504.9921875], [105.03459930419922, 625731.375], [114.0295639038086, 19015.447265625], [121.02813720703125, 16968.36328125], [122.0376968383789, 57265.31640625], [123.0452651977539, 234087.03125], [145.0293426513672, 29880.2890625], [146.0373992919922, 299848.65625], [149.0244598388672, 1011872.25], [165.1290283203125, 51718.44921875], [167.0351104736328, 91049.859375], [177.28475952148438, 17385.90625], [189.12747192382812, 32355.5390625], [217.22364807128906, 17870.83984375], [221.15501403808594, 48761.65234375], [231.13882446289062, 34698.86328125], [236.38272094726562, 18093.109375], [249.1495361328125, 176833.890625], [275.12896728515625, 3698756.75], [276.1318664550781, 18161.15625], [293.1395263671875, 2363958.5], [327.19757080078125, 65692.4375], [411.2842102050781, 17074.837890625], [453.30316162109375, 39981.36328125], [541.2818603515625, 40252.85546875]], "ms2_explained_intensity": 0.9744}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/144 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Depsidellin A", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(OC(C2=C(CCC)C=C(OC)C=C2O)=O)=CC(OC(C3=C(CCC)C=C(OC)C=C3O)=O)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "564.272", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718584", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "565.279419", "FORMULA": "C33H40O8", "INCHI": "InChI=1S/C33H40O8/c1-6-9-10-13-21-14-26(40-32(36)30-22(11-7-2)16-24(38-4)19-28(30)34)18-27(15-21)41-33(37)31-23(12-8-3)17-25(39-5)20-29(31)35/h14-20,34-35H,6-13H2,1-5H3", "INCHIAUX": "CNQDGAGAVYGQJG-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][Branch2][Ring1][=Branch2][O][C][Branch2][Ring1][Ring1][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][=O][=C][C][Branch2][Ring1][=Branch2][O][C][Branch2][Ring1][Ring1][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][=O][=C][Ring2][Ring2][Ring2]", "SPLASH": "splash10-0006-2911020000-eb1dd4544fa346ff1678"}, "peaks": [[63.38182830810547, 5356.2666015625], [68.18778228759766, 6139.53515625], [73.54763793945312, 5925.583984375], [91.58379364013672, 5181.369140625], [111.8191909790039, 5188.85693359375], [115.05370330810547, 5688.765625], [169.61692810058594, 5065.24560546875], [193.0858917236328, 85053.3203125], [282.2800598144531, 13329.658203125], [310.3122253417969, 14326.533203125], [531.9000244140625, 5848.66552734375], [565.5659790039062, 26384.04296875]], "ms2_explained_intensity": 0.4945}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/145 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Depsidellin B", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)O)CCCCC)OC(=O)C3=C(C=C(C=C3O)O)CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "592.304", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718585", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "591.295733", "FORMULA": "C35H44O8", "INCHI": "InChI=1S/C35H44O8/c1-4-7-10-13-23-16-28(42-34(40)32-24(14-11-8-5-2)18-26(36)20-30(32)38)22-29(17-23)43-35(41)33-25(15-12-9-6-3)19-27(37)21-31(33)39/h16-22,36-39H,4-15H2,1-3H3", "INCHIAUX": "VTNHTXKYXLPXSP-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][C]", "SPLASH": "splash10-0a4i-1191000000-332baf48b2d0f6388538"}, "peaks": [[63.02407455444336, 141239.40625], [65.00330352783203, 48272.23046875], [78.65984344482422, 16044.498046875], [91.01897430419922, 500956.375], [104.0267333984375, 43276.90625], [105.03459167480469, 80591.421875], [111.51554107666016, 20904.455078125], [126.35673522949219, 17132.005859375], [131.05038452148438, 22061.931640625], [133.10275268554688, 35084.1875], [134.0380859375, 27609.1953125], [161.0975341796875, 210923.671875], [205.08702087402344, 3582463.0], [223.0978546142578, 167505.96875], [367.19219970703125, 94972.5234375], [385.20220947265625, 372221.21875], [411.18145751953125, 177678.03125], [591.2984619140625, 131290.390625]], "ms2_explained_intensity": 0.9674}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/149 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"5,7-Dichloro-2,8-dihydroxy-1,3-dimethylxanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(O)C(C)=CC2=C1C(C3=C(O)C(Cl)=CC(Cl)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "323.996", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718589", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "322.987976", "FORMULA": "C15H10Cl2O4", "INCHI": "InChI=1S/C15H10Cl2O4/c1-5-3-9-10(6(2)12(5)18)14(20)11-13(19)7(16)4-8(17)15(11)21-9/h3-4,18-19H,1-2H3", "INCHIAUX": "ZKYOPYLWQOAHMC-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][Ring1][=N][=O]", "SPLASH": "splash10-00di-0009000000-279c9b29f9d7210b1cc0"}, "peaks": [[62.31356430053711, 378862.65625], [75.31645202636719, 251468.84375], [91.40239715576172, 262592.53125], [96.0251235961914, 298359.3125], [100.17142486572266, 284981.25], [104.6875228881836, 266979.71875], [116.91996002197266, 272516.40625], [127.96505737304688, 298761.3125], [195.0458221435547, 481912.4375], [223.04046630859375, 593415.9375], [243.99325561523438, 657449.75], [251.0344696044922, 484520.6875], [259.0166320800781, 742664.125], [279.9673767089844, 279481.875], [286.9754943847656, 280853.84375], [287.01226806640625, 1263850.125], [307.9650573730469, 1745694.875], [322.98846435546875, 38796144.0]], "ms2_explained_intensity": 0.1312}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/150 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"5,7-Dichloro-8-hydroxy-2-methoxy-1,3-dimethylxanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(OC)C(C)=CC2=C1C(C3=C(O)C(Cl)=CC(Cl)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "338.011", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718590", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "337.003998", "FORMULA": "C16H12Cl2O4", "INCHI": "InChI=1S/C16H12Cl2O4/c1-6-4-10-11(7(2)15(6)21-3)14(20)12-13(19)8(17)5-9(18)16(12)22-10/h4-5,19H,1-3H3", "INCHIAUX": "QKYSZMWBPTWCDM-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][Ring1][=N][=O]", "SPLASH": "splash10-0079-0019000000-a8ef2627256cd6b2efc2"}, "peaks": [[55.41349792480469, 5680.537109375], [64.89958953857422, 5563.4892578125], [96.95996856689453, 32304.3359375], [108.81243133544922, 5217.10205078125], [118.10566711425781, 5526.90673828125], [142.8472137451172, 5010.9111328125], [194.03677368164062, 6045.31591796875], [201.5623016357422, 6241.19287109375], [222.03329467773438, 12958.896484375], [258.0090026855469, 23071.6796875], [286.0040283203125, 31229.890625], [321.9807434082031, 198616.875], [337.0045166015625, 275909.75], [337.206298828125, 55735.84765625]], "ms2_explained_intensity": 0.4064}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/151 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,4-Dichlorolichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C(OC)=C(Cl)C2=C1C(C3=C(C)C=C(OC)C=C3O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "354.006", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718591", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "355.013153", "FORMULA": "C16H12Cl2O5", "INCHI": "InChI=1S/C16H12Cl2O5/c1-6-4-7(21-2)5-8-9(6)13(19)10-14(20)11(17)16(22-3)12(18)15(10)23-8/h4-5,20H,1-3H3", "INCHIAUX": "ZPLILIOXZHNNLY-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][Ring1][=N][=O]", "SPLASH": "splash10-0a4i-0009000000-43e8ed90a6ac9fa1bb58"}, "peaks": [[67.38115692138672, 255529.1875], [68.14005279541016, 309216.5], [127.97123718261719, 261704.03125], [132.5737762451172, 253405.453125], [166.6468963623047, 242169.8125], [218.009765625, 265275.78125], [234.00753784179688, 578406.9375], [248.02438354492188, 544249.6875], [251.97511291503906, 361679.75], [266.9966735839844, 289468.9375], [276.0201110839844, 366466.71875], [277.02581787109375, 306531.9375], [293.9839172363281, 543247.625], [295.9643249511719, 481648.9375], [296.9720153808594, 2535529.0], [308.9728698730469, 333248.71875], [310.9875183105469, 2230383.25], [311.99456787109375, 702382.6875], [322.9892272949219, 298836.15625], [338.9826965332031, 1533107.625], [339.9898376464844, 4618928.0], [355.01348876953125, 65310888.0], [379.2735595703125, 264532.40625]], "ms2_explained_intensity": 0.1929}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/152 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,5-Dichlorolichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C(OC)=CC2=C1C(C3=C(C)C=C(OC)C(Cl)=C3O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "354.006", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718592", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "355.013458", "FORMULA": "C16H12Cl2O5", "INCHI": "InChI=1S/C16H12Cl2O5/c1-6-4-8(21-2)13(18)16-10(6)14(19)11-7(23-16)5-9(22-3)12(17)15(11)20/h4-5,20H,1-3H3", "INCHIAUX": "IXVOEBPULFILGH-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][Ring1][=C][=O]", "SPLASH": "splash10-0a4i-0019000000-866ebbba63dde87c99d1"}, "peaks": [[76.9111557006836, 24971.2109375], [133.67340087890625, 25600.994140625], [145.81175231933594, 22899.375], [189.0094451904297, 29807.6796875], [205.00502014160156, 32854.88671875], [234.00816345214844, 56719.796875], [247.01625061035156, 46053.625], [248.0226287841797, 34820.67578125], [251.9735107421875, 88912.21875], [262.00262451171875, 89061.6953125], [266.9989929199219, 37607.078125], [276.0177307128906, 85511.4921875], [277.02734375, 77166.7734375], [278.9609069824219, 39042.6640625], [289.9984436035156, 32710.365234375], [291.04095458984375, 27573.119140625], [295.9638366699219, 103632.625], [296.97088623046875, 93266.703125], [305.0213623046875, 84192.96875], [310.987548828125, 636746.0], [311.99542236328125, 143337.1875], [339.9884338378906, 168239.171875], [355.01348876953125, 6339198.0], [360.8282775878906, 26668.107421875]], "ms2_explained_intensity": 0.2285}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/153 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,7-Dichlorolichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C(OC)=CC2=C1C(C3=C(C)C(Cl)=C(OC)C=C3O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "354.006", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718593", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "355.013794", "FORMULA": "C16H12Cl2O5", "INCHI": "InChI=1S/C16H12Cl2O5/c1-6-11-7(4-9(21-2)13(6)17)23-8-5-10(22-3)14(18)16(20)12(8)15(11)19/h4-5,20H,1-3H3", "INCHIAUX": "BZFDPXMFADJRPQ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][Ring1][=C][=O]", "SPLASH": "splash10-0a4i-0019000000-b119577ad738bf31d54f"}, "peaks": [[59.33310317993164, 20321.091796875], [65.9842758178711, 14776.638671875], [184.05267333984375, 26435.08984375], [189.00912475585938, 22438.30859375], [194.97999572753906, 15626.9462890625], [205.00473022460938, 51203.7265625], [213.05409240722656, 27660.6796875], [219.02320861816406, 18071.94140625], [220.02725219726562, 20556.365234375], [222.97140502929688, 30608.78125], [232.99945068359375, 29166.236328125], [234.00672912597656, 83632.96875], [247.0152130126953, 50249.04296875], [248.0232696533203, 75421.078125], [249.0310516357422, 21823.71484375], [250.96755981445312, 29880.755859375], [251.9735107421875, 102185.390625], [256.07275390625, 43430.91796875], [262.003173828125, 110080.15625], [266.99786376953125, 50287.74609375], [268.97796630859375, 34003.47265625], [275.0103759765625, 45002.515625], [276.01776123046875, 74217.09375], [277.0254211425781, 190712.859375], [278.9602966308594, 31651.650390625], [289.9989318847656, 31939.048828125], [291.0421142578125, 37651.5546875], [295.9644775390625, 94206.78125], [296.93731689453125, 16554.310546875], [296.970947265625, 99920.3046875], [305.0208435058594, 134435.03125], [310.98760986328125, 412958.09375], [311.99505615234375, 117842.1328125], [319.0367431640625, 51335.8125], [320.0457763671875, 94326.0703125], [326.9000549316406, 16301.9501953125], [338.9801025390625, 31408.43359375], [339.9900207519531, 143822.0], [355.0135498046875, 6464990.5]], "ms2_explained_intensity": 0.2695}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/154 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"5,7-Dichlorolichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC2=C1C(C3=C(C)C(Cl)=C(OC)C(Cl)=C3O2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "354.006", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718594", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "355.013367", "FORMULA": "C16H12Cl2O5", "INCHI": "InChI=1S/C16H12Cl2O5/c1-6-10-14(20)11-8(19)4-7(21-2)5-9(11)23-15(10)13(18)16(22-3)12(6)17/h4-5,19H,1-3H3", "INCHIAUX": "QTXPPPLYLPFPRP-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O][Ring1][#C][=O]", "SPLASH": "splash10-0a4i-0019000000-fe9dd0f6803d3d696b3a"}, "peaks": [[88.70333099365234, 114498.4765625], [213.05494689941406, 221512.484375], [234.00796508789062, 243537.421875], [241.0498046875, 142550.140625], [242.05758666992188, 237407.515625], [242.86683654785156, 113416.6875], [246.00711059570312, 126878.09375], [247.015380859375, 538783.0625], [248.02410888671875, 186945.09375], [262.0018615722656, 170759.515625], [275.01055908203125, 157597.609375], [276.0188903808594, 716313.4375], [276.0513610839844, 109185.734375], [276.56170654296875, 105607.3828125], [277.0269775390625, 1013172.25], [284.5239562988281, 98175.3203125], [284.5666809082031, 102903.609375], [291.04095458984375, 490724.875], [295.96502685546875, 191850.625], [296.9702453613281, 113259.3828125], [305.0224304199219, 182845.140625], [310.98736572265625, 3700233.5], [311.9951477050781, 432018.875], [319.0373840332031, 275674.9375], [320.0439453125, 289348.03125], [339.9897155761719, 408437.8125], [355.0134582519531, 24558534.0]], "ms2_explained_intensity": 0.2808}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/155 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"3,5-Dichloro-2'-O-methylanziaic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)CCCCC)OC)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "512.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718595", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "511.129211", "FORMULA": "C25H30Cl2O7", "INCHI": "InChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(33-3)18(14)24(30)31)34-25(32)19-16(11-9-7-5-2)20(26)23(29)21(27)22(19)28/h12-13,28-29H,4-11H2,1-3H3,(H,30,31)", "INCHIAUX": "IDRJMRKONACJDM-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][N][C][=Branch2][Ring2][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][Cl][O][Cl][C][C][C][C][C][O][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-0190000000-7918d85b4212fb3c9e15"}, "peaks": [[60.8003044128418, 10716.3203125], [61.680328369140625, 10822.939453125], [94.96955871582031, 13871.9287109375], [107.36988830566406, 10712.2626953125], [122.03715515136719, 23028.525390625], [122.96443939208984, 55452.9765625], [158.94097900390625, 256628.609375], [164.00357055664062, 24679.15625], [193.04244995117188, 120361.046875], [193.1237335205078, 15723.7666015625], [199.9799346923828, 39138.37109375], [229.0189208984375, 96285.3203125], [247.02935791015625, 52765.51953125], [273.0091247558594, 2771775.75], [291.0198059082031, 301782.8125], [511.12841796875, 46445.5390625]], "ms2_explained_intensity": 0.9796}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/156 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"3,5-Dichloro-2?-O-methylnorhypertolic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(OC2=CC(CCCCCCC)=C(C(O)=O)C(OC)=C2)=O)C(CCCCC)=C(Cl)C(O)=C1Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "540.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718596", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "539.160950", "FORMULA": "C27H34Cl2O7", "INCHI": "InChI=1S/C27H34Cl2O7/c1-4-6-8-9-11-12-16-14-17(15-19(35-3)20(16)26(32)33)36-27(34)21-18(13-10-7-5-2)22(28)25(31)23(29)24(21)30/h14-15,30-31H,4-13H2,1-3H3,(H,32,33)", "INCHIAUX": "BPQUEBHOIAJDQO-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][#C][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring2][Ring2][C][Cl]", "SPLASH": "splash10-00di-0090000000-8dea5930bad2fcdb4723"}, "peaks": [[60.95991134643555, 9141.3701171875], [91.04346466064453, 8533.595703125], [98.85449981689453, 9216.0400390625], [122.96443176269531, 14437.623046875], [147.0821533203125, 11283.45703125], [158.94105529785156, 107367.328125], [193.04200744628906, 56002.1953125], [199.97994995117188, 16681.12890625], [229.0191192626953, 61729.5859375], [247.02975463867188, 26587.859375], [273.0093078613281, 1921264.5], [291.01995849609375, 270360.59375], [495.1694030761719, 12885.181640625], [539.16162109375, 42637.3359375]], "ms2_explained_intensity": 0.9729}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/157 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,5-Dichloro-6-O-methylnorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C(O)=CC2=C1C(C3=C(C)C=C(OC)C(Cl)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "339.991", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718597", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "338.982849", "FORMULA": "C15H10Cl2O5", "INCHI": "InChI=1S/C15H10Cl2O5/c1-5-3-8(21-2)12(17)15-9(5)13(19)10-7(22-15)4-6(18)11(16)14(10)20/h3-4,18,20H,1-2H3", "INCHIAUX": "RYJMHKTTYOWDBW-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][Ring1][=C][=O]", "SPLASH": "splash10-000i-0019000000-48f1f5ff2be247bddc3d"}, "peaks": [[64.04724884033203, 325965.59375], [65.69029998779297, 295657.625], [68.33345031738281, 291093.46875], [128.97486877441406, 1657152.125], [140.003662109375, 810021.25], [176.00408935546875, 591760.25], [196.0171356201172, 404915.34375], [202.9905242919922, 1012197.75], [203.9984893798828, 3107300.75], [230.9863739013672, 394500.96875], [231.99322509765625, 4778481.0], [259.9882507324219, 950163.0625], [280.9416809082031, 964413.0], [294.957763671875, 2980406.0], [295.9670715332031, 1471290.625], [323.9598388671875, 28965036.0], [338.9829406738281, 62627536.0], [339.1995544433594, 856275.875]], "ms2_explained_intensity": 0.4275}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/158 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,7-Dichloro-3-O-methylnorlichexanthone or Aotearone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C(OC)=CC2=C1C(C3=C(C)C(Cl)=C(O)C=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "339.991", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718598", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "338.982483", "FORMULA": "C15H10Cl2O5", "INCHI": "InChI=1S/C15H10Cl2O5/c1-5-10-7(3-6(18)12(5)16)22-8-4-9(21-2)13(17)15(20)11(8)14(10)19/h3-4,18,20H,1-2H3", "INCHIAUX": "FZWHLSOXJRMGEZ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][Ring1][=N][=O]", "SPLASH": "splash10-000i-0019000000-060749dc95367377e127"}, "peaks": [[53.18461608886719, 92352.25], [68.81396484375, 97612.8828125], [97.61890411376953, 89577.4765625], [115.46961975097656, 102612.484375], [128.32675170898438, 88481.8359375], [128.97491455078125, 427808.03125], [140.00363159179688, 342549.75], [141.0928497314453, 80870.6015625], [168.02230834960938, 276466.96875], [176.0040283203125, 156660.1875], [183.01211547851562, 499704.375], [197.0277862548828, 89126.4375], [202.9906463623047, 211364.984375], [203.99867248535156, 1289920.875], [231.99343872070312, 2219843.25], [259.9878234863281, 724934.25], [260.9970397949219, 120502.3046875], [280.9428405761719, 94263.921875], [294.9581604003906, 581876.8125], [295.96478271484375, 603079.25], [323.9599914550781, 9787991.0], [338.98297119140625, 24563082.0], [339.1999816894531, 1476524.875]], "ms2_explained_intensity": 0.3825}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/159 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,7-Dichloro-6-O-methylnorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C(O)=CC2=C1C(C3=C(C)C(Cl)=C(OC)C=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "339.991", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718599", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "338.982117", "FORMULA": "C15H10Cl2O5", "INCHI": "InChI=1S/C15H10Cl2O5/c1-5-10-8(4-9(21-2)12(5)16)22-7-3-6(18)13(17)15(20)11(7)14(10)19/h3-4,18,20H,1-2H3", "INCHIAUX": "DQNKZYNOJKMZFU-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][Ring1][=C][=O]", "SPLASH": "splash10-0079-0019000000-b5307767c1f0f56111b0"}, "peaks": [[51.717979431152344, 621802.4375], [52.332313537597656, 665236.25], [54.89474105834961, 599690.5], [63.05381393432617, 656965.1875], [70.65958404541016, 564516.375], [94.91175079345703, 620022.375], [120.12041473388672, 668673.0], [128.97447204589844, 813708.0625], [145.44151306152344, 635650.25], [203.99807739257812, 3847901.0], [231.9929656982422, 4869492.5], [259.989013671875, 2398593.5], [294.9573059082031, 1283383.25], [295.9655456542969, 1940344.125], [323.9596252441406, 34105472.0], [338.9827880859375, 61979040.0]], "ms2_explained_intensity": 0.4237}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/160 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"5,7-Dichloro-3-O-methylnorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC2=C1C(C3=C(C)C(Cl)=C(O)C(Cl)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "339.991", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718600", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "338.982452", "FORMULA": "C15H10Cl2O5", "INCHI": "InChI=1S/C15H10Cl2O5/c1-5-9-13(19)10-7(18)3-6(21-2)4-8(10)22-15(9)12(17)14(20)11(5)16/h3-4,18,20H,1-2H3", "INCHIAUX": "TWBGIGMFAHQZFT-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][Branch2][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][Ring1][=C][=O]", "SPLASH": "splash10-000i-0019000000-889b01f30673d53d45c4"}, "peaks": [[61.79411315917969, 481206.71875], [95.01374816894531, 1200134.625], [168.02125549316406, 573406.5625], [173.9645538330078, 1770442.25], [174.9740753173828, 463210.96875], [197.96435546875, 880662.4375], [203.99923706054688, 471385.34375], [212.95091247558594, 1275993.375], [226.9658966064453, 662982.0625], [231.99403381347656, 6043058.0], [238.96778869628906, 1344174.75], [239.97329711914062, 1002972.3125], [248.4262237548828, 439076.21875], [250.96743774414062, 728224.1875], [259.9886779785156, 1618862.875], [266.9636535644531, 495140.15625], [268.38482666015625, 602706.6875], [279.3879089355469, 518107.8125], [280.9430847167969, 1366084.0], [294.957763671875, 2741499.25], [295.96490478515625, 3194100.0], [300.1639404296875, 472180.3125], [323.9598693847656, 32550244.0], [338.9828796386719, 139832912.0]], "ms2_explained_intensity": 0.2885}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/161 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"5,7-Dichloro-6-O-methylnorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=CC2=C1C(C3=C(C)C(Cl)=C(OC)C(Cl)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "339.991", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718601", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "338.982178", "FORMULA": "C15H10Cl2O5", "INCHI": "InChI=1S/C15H10Cl2O5/c1-5-9-13(20)10-7(19)3-6(18)4-8(10)22-14(9)12(17)15(21-2)11(5)16/h3-4,18-19H,1-2H3", "INCHIAUX": "BZFVBZWTOQODSY-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][O][O][Ring1][#C][=O]", "SPLASH": "splash10-0079-0009000000-57588c5edad9c3c91cc6"}, "peaks": [[52.546775817871094, 351964.3125], [86.3055191040039, 342730.4375], [87.27774810791016, 423649.4375], [87.94363403320312, 397005.78125], [95.01395416259766, 1702118.5], [173.964111328125, 1951187.0], [197.9652099609375, 714730.0], [212.9520263671875, 1239337.25], [226.9689178466797, 581143.75], [231.99339294433594, 5493598.5], [238.9674835205078, 1133558.625], [239.9746856689453, 636583.625], [241.95562744140625, 400115.28125], [259.9875183105469, 650297.75], [267.9730529785156, 446863.78125], [280.9429931640625, 879182.0625], [294.95660400390625, 2218262.5], [295.9653625488281, 2316774.0], [323.9598693847656, 58895440.0], [338.9829406738281, 91273784.0]], "ms2_explained_intensity": 0.4581}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/162 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,4-Dichloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C(O)=C(Cl)C2=C1C(C3=C(C)C=C(O)C=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "325.975", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718602", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "324.967072", "FORMULA": "C14H8Cl2O5", "INCHI": "InChI=1S/C14H8Cl2O5/c1-4-2-5(17)3-6-7(4)11(18)8-12(19)9(15)13(20)10(16)14(8)21-6/h2-3,17,19-20H,1H3", "INCHIAUX": "JPFFMNSHZHZAND-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][C][Branch2][Ring1][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][N][=O]", "SPLASH": "splash10-00di-0019000000-202de8e7bac32e35c276"}, "peaks": [[61.565032958984375, 1285661.875], [63.6950569152832, 1144482.5], [76.91991424560547, 1188919.0], [95.57282257080078, 1163423.0], [149.02432250976562, 3167157.25], [167.07908630371094, 1216718.875], [169.02952575683594, 3285071.5], [175.1575164794922, 1107158.875], [197.02423095703125, 4690472.0], [225.01934814453125, 3114424.5], [233.0010986328125, 8746660.0], [245.36843872070312, 1167884.5], [260.9954528808594, 2729744.5], [297.4694519042969, 1395175.0], [308.1784362792969, 1293825.625], [324.9678649902344, 147304560.0]], "ms2_explained_intensity": 0.1399}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/163 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,7-Dichloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(Cl)C(O)=CC2=C1C(C3=C(C)C(Cl)=C(O)C=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "325.975", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718603", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "324.967194", "FORMULA": "C14H8Cl2O5", "INCHI": "InChI=1S/C14H8Cl2O5/c1-4-9-7(2-5(17)11(4)15)21-8-3-6(18)12(16)14(20)10(8)13(9)19/h2-3,17-18,20H,1H3", "INCHIAUX": "PNDZPHQVTKKLAZ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][Ring1][=N][=O]", "SPLASH": "splash10-00di-0019000000-0e704daf73b6187e815d"}, "peaks": [[80.89227294921875, 1255135.75], [113.95159149169922, 1269828.375], [128.1927947998047, 1269053.0], [141.0341796875, 2868902.25], [152.4969024658203, 1158619.75], [153.03260803222656, 2009585.875], [169.02940368652344, 7213042.5], [182.98519897460938, 1606889.875], [184.76681518554688, 1379052.5], [191.58229064941406, 1213731.375], [197.02420043945312, 5489254.5], [205.00607299804688, 2649372.5], [217.00613403320312, 4037001.75], [225.02001953125, 1787387.5], [228.1464080810547, 1436065.875], [233.00137329101562, 10738898.0], [259.2774353027344, 1599403.125], [260.99639892578125, 18979406.0], [288.99029541015625, 2715487.0], [290.0002746582031, 1958733.25], [324.967529296875, 347790944.0]], "ms2_explained_intensity": 0.1428}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/164 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"4,5-Dichloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=C(Cl)C2=C1C(C3=C(C)C=C(O)C(Cl)=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "325.975", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718604", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "324.967529", "FORMULA": "C14H8Cl2O5", "INCHI": "InChI=1S/C14H8Cl2O5/c1-4-2-6(18)10(15)13-8(4)12(20)9-5(17)3-7(19)11(16)14(9)21-13/h2-3,17-19H,1H3", "INCHIAUX": "UJRHTPRWGDSAJG-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][Ring1][=N][=O]", "SPLASH": "splash10-00di-0019000000-0bdeb1a85b61a34532f9"}, "peaks": [[61.20188522338867, 319250.9375], [79.63677978515625, 336731.5], [163.04571533203125, 308545.34375], [169.02975463867188, 530252.1875], [182.98629760742188, 346171.21875], [205.00624084472656, 735023.625], [217.0071563720703, 435146.4375], [233.00132751464844, 4627729.5], [260.99652099609375, 2999398.75], [262.0052185058594, 408924.0625], [324.9676208496094, 44698920.0], [332.7668151855469, 267095.875]], "ms2_explained_intensity": 0.18}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/165 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"4,7-Dichloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=C(Cl)C2=C1C(C3=C(C)C(Cl)=C(O)C=C3O2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "325.975", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718605", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "324.967102", "FORMULA": "C14H8Cl2O5", "INCHI": "InChI=1S/C14H8Cl2O5/c1-4-9-8(3-7(19)11(4)15)21-14-10(13(9)20)5(17)2-6(18)12(14)16/h2-3,17-19H,1H3", "INCHIAUX": "GIFIVBSXNYNGET-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][Ring1][=N][=O]", "SPLASH": "splash10-00di-0009000000-1605dfe5378f8433e7d1"}, "peaks": [[71.0085220336914, 1393297.25], [103.0193862915039, 1953285.625], [169.02981567382812, 4522137.0], [191.5631103515625, 1334824.5], [197.02467346191406, 4790776.0], [226.0265655517578, 1453536.125], [233.00112915039062, 23057788.0], [260.9960021972656, 20094978.0], [290.00146484375, 2468531.5], [324.96771240234375, 442013120.0]], "ms2_explained_intensity": 0.116}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/166 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Didymic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC2=C1C3=C(C=C(C=C3O2)OC)CCC)O)C(=O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "370.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718606", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.184778", "FORMULA": "C22H26O5", "INCHI": "InChI=1S/C22H26O5/c1-4-6-7-9-15-20(22(24)25)16(23)12-18-21(15)19-13(8-5-2)10-14(26-3)11-17(19)27-18/h10-12,23H,4-9H2,1-3H3,(H,24,25)", "INCHIAUX": "IDZVZCQOFFSQMO-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring1][#C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][C][C][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0fk9-0039000000-c2d002ab9a9df247afb1"}, "peaks": [[55.890968322753906, 421218.9375], [58.54374313354492, 371566.4375], [145.60494995117188, 402759.53125], [152.05245971679688, 426661.15625], [166.0181884765625, 363016.71875], [184.0516357421875, 698909.75], [197.058837890625, 697864.3125], [198.06735229492188, 1322902.875], [199.07608032226562, 624969.0], [200.0461883544922, 785735.125], [210.0678253173828, 839693.3125], [211.0748291015625, 1532481.625], [212.0478973388672, 423674.375], [213.05421447753906, 1082905.75], [215.070068359375, 979991.6875], [215.8873748779297, 396033.34375], [221.05865478515625, 423894.3125], [226.06243896484375, 2078455.75], [227.07080078125, 784210.875], [227.10496520996094, 451433.96875], [237.05404663085938, 540772.3125], [239.0731658935547, 1054174.25], [239.10682678222656, 1485506.125], [241.04898071289062, 575250.25], [249.09197998046875, 483051.59375], [251.06961059570312, 533890.375], [253.0527801513672, 517713.78125], [253.08509826660156, 1383944.625], [253.11952209472656, 816510.0], [255.10057067871094, 1485092.5], [257.1183776855469, 540908.3125], [267.0997619628906, 516478.65625], [268.0735168457031, 725996.0625], [269.11651611328125, 1000497.9375], [277.0853271484375, 1359459.0], [282.08831787109375, 598279.4375], [283.0968017578125, 7802512.5], [286.0831604003906, 1288410.125], [292.10858154296875, 551803.1875], [295.0956115722656, 579322.0], [300.0988464355469, 478373.71875], [301.10723876953125, 8732180.0], [310.11834716796875, 412842.375], [327.1953125, 773086.5], [353.17437744140625, 20563722.0], [371.1850891113281, 49169460.0]], "ms2_explained_intensity": 0.547}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/167 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Diffractaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(C)=CC(OC)=C1C)=C1OC)OC2=CC(C)=C(C(O)=O)C(O)=C2C", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "374.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718607", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.143367", "FORMULA": "C20H22O7", "INCHI": "InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)", "INCHIAUX": "MIJKZXWOOXIEEU-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch1][C][Branch1][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Ring1][O][C][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C]", "SPLASH": "splash10-0006-0900000000-8cbea43dedcadcc607dd"}, "peaks": [[54.126468658447266, 307427.28125], [58.758880615234375, 261870.65625], [65.57129669189453, 284721.21875], [66.31597137451172, 298623.125], [79.05418395996094, 2773889.75], [91.05418395996094, 2463166.75], [92.06263732910156, 414695.8125], [93.06999206542969, 465731.5], [95.04898071289062, 958191.5625], [103.05433654785156, 1057677.375], [104.06156921386719, 354794.8125], [105.06999206542969, 3255946.75], [107.0491714477539, 4422721.0], [107.08531951904297, 553237.0625], [114.72261810302734, 326455.53125], [119.0494613647461, 349730.1875], [120.0570297241211, 1566939.25], [121.06462097167969, 1756848.375], [122.07268524169922, 1767826.875], [123.08047485351562, 504080.40625], [132.05691528320312, 674947.875], [133.06466674804688, 401170.375], [135.04403686523438, 1373123.5], [135.08042907714844, 892071.9375], [137.09613037109375, 784336.375], [147.0435028076172, 314113.34375], [148.0518341064453, 2038961.5], [149.05953979492188, 3922514.5], [150.0675048828125, 14218553.0], [160.0517120361328, 1373674.0], [163.07537841796875, 1426042.375], [172.41445922851562, 257056.1875], [177.05441284179688, 754320.75], [178.06253051757812, 2576596.5], [193.08580017089844, 140372688.0], [195.4576416015625, 278504.03125], [375.14459228515625, 1218799.625]], "ms2_explained_intensity": 0.9836}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/170 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"1,8-Dihydroxy-3,6-dimethoxyxanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(C2=C(O)C=C(OC)C=C2O3)=O)C3=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "288.063", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718610", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "289.070073", "FORMULA": "C15H12O6", "INCHI": "InChI=1S/C15H12O6/c1-19-7-3-9(16)13-11(5-7)21-12-6-8(20-2)4-10(17)14(12)15(13)18/h3-6,16-17H,1-2H3", "INCHIAUX": "AEUSBLWMURRGLG-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Branch1][C][Branch1][P][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][=O][C][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-000i-0090000000-ad88ddc78de063e6d28a"}, "peaks": [[58.27467346191406, 302135.53125], [191.3190460205078, 309978.65625], [192.04246520996094, 302904.65625], [199.03855895996094, 661845.5], [200.04681396484375, 1827893.75], [215.0711212158203, 403450.46875], [217.04920959472656, 801729.875], [218.05706787109375, 551832.3125], [228.04119873046875, 1188853.5], [229.04913330078125, 1072159.375], [236.41812133789062, 291309.15625], [245.0434112548828, 821505.3125], [246.05194091796875, 11266322.0], [260.48223876953125, 325889.84375], [274.0476989746094, 789498.0], [289.07037353515625, 72230664.0]], "ms2_explained_intensity": 0.2114}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/172 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"5,7-Dihydroxy-6-methylphthalide\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C=C2COC(=O)C2=C1O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "180.042", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718611", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "179.034883", "FORMULA": "C9H8O4", "INCHI": "InChI=1S/C9H8O4/c1-4-6(10)2-5-3-13-9(12)7(5)8(4)11/h2,10-11H,3H2,1H3", "INCHIAUX": "KFOVHCBSJURLKO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][S][C][=C][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][O]", "SPLASH": "splash10-004i-0900000000-a7bf49432043dccce1f4"}, "peaks": [[49.8010139465332, 902801.8125], [50.39735794067383, 839524.6875], [51.02399444580078, 2886200.5], [55.01895523071289, 2047423.625], [63.024234771728516, 3150507.75], [63.22446060180664, 887526.3125], [65.03951263427734, 934999.6875], [79.0553970336914, 2453913.5], [79.4354248046875, 875142.25], [91.05540466308594, 15404248.0], [93.03469848632812, 15360566.0], [107.05029296875, 47454784.0], [119.88201141357422, 918039.375], [135.04519653320312, 25672448.0], [151.0401611328125, 3491299.0], [153.0556640625, 1482335.5], [166.27622985839844, 892695.6875], [179.03497314453125, 396417824.0]], "ms2_explained_intensity": 0.2277}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/173 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"4,4'-Di-O-methylcryptochlorophaeic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(CCCCC)=CC(OC)=C1)=C1OC)OC2=C(OC)C=C(CCCCC)C(C(O)=O)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "488.241", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718612", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "487.233688", "FORMULA": "C27H36O8", "INCHI": "InChI=1S/C27H36O8/c1-6-8-10-12-17-14-19(32-3)16-20(33-4)22(17)27(31)35-25-21(34-5)15-18(13-11-9-7-2)23(24(25)28)26(29)30/h14-16,28H,6-13H2,1-5H3,(H,29,30)", "INCHIAUX": "JYGJXTAKUJOOGM-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch2][C][Branch1][S][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][=C][Ring1][C][O][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][=Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][S][O]", "SPLASH": "splash10-000i-0750900000-2518c8f2e11287ab4e72"}, "peaks": [[52.92520523071289, 76103.8984375], [101.69637298583984, 81251.640625], [106.734619140625, 79320.390625], [109.02976989746094, 285939.03125], [119.58621215820312, 72232.8828125], [126.20349884033203, 79566.8515625], [137.02450561523438, 5222513.5], [138.0327606201172, 133938.125], [157.37881469726562, 78724.90625], [158.35679626464844, 77454.6328125], [165.09197998046875, 578837.4375], [176.0831756591797, 103081.1796875], [177.12774658203125, 84496.8515625], [193.0872039794922, 460678.90625], [194.09487915039062, 5423891.0], [195.10211181640625, 90011.0703125], [201.11839294433594, 90191.8515625], [208.11184692382812, 411502.625], [209.11843872070312, 8710400.0], [223.134033203125, 506610.78125], [251.1286163330078, 290215.96875], [252.0995330810547, 155571.203125], [253.10752868652344, 225628.65625], [284.7005615234375, 71477.2890625], [428.2189636230469, 123660.2109375], [443.2431335449219, 112515.6015625], [487.2336120605469, 16114042.0]], "ms2_explained_intensity": 0.5767}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/174 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,2'-Di-O-methyldivaricatic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=C(C(O)=O)C(OC)=CC(OC(C2=C(CCC)C=C(OC)C=C2OC)=O)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "416.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718613", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "417.190759", "FORMULA": "C23H28O7", "INCHI": "InChI=1S/C23H28O7/c1-6-8-14-11-17(13-18(28-4)20(14)22(24)25)30-23(26)21-15(9-7-2)10-16(27-3)12-19(21)29-5/h10-13H,6-9H2,1-5H3,(H,24,25)", "INCHIAUX": "CCYIULDRPMUVNR-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C][=O][=C][Ring2][Ring1][O]", "SPLASH": "splash10-0a4i-0590000000-30dffd38635d3bf9dfb3"}, "peaks": [[65.03882598876953, 7366.076171875], [77.03840637207031, 10798.8564453125], [79.0542984008789, 8800.2734375], [91.05419921875, 70400.359375], [95.04925537109375, 7666.16552734375], [103.0543441772461, 17035.111328125], [104.06189727783203, 20191.9921875], [105.0699691772461, 9833.0908203125], [111.38651275634766, 6742.115234375], [115.05427551269531, 34572.6796875], [116.06199645996094, 20258.19140625], [117.07002258300781, 20980.4375], [119.08586883544922, 8710.794921875], [121.06486511230469, 48562.171875], [128.06222534179688, 11696.5869140625], [131.04942321777344, 18913.421875], [132.05690002441406, 20896.8203125], [133.0649871826172, 12010.1708984375], [134.03675842285156, 7601.96630859375], [134.07345581054688, 8509.9169921875], [135.0438232421875, 34123.890625], [136.0521240234375, 11812.73828125], [139.0758819580078, 8697.134765625], [142.95460510253906, 6419.22021484375], [144.0565643310547, 36919.05859375], [145.06466674804688, 17035.6875], [146.0736846923828, 7485.55908203125], [147.08045959472656, 12983.0771484375], [149.05979919433594, 52330.078125], [151.0750732421875, 38082.86328125], [152.0570526123047, 6724.3212890625], [155.05992126464844, 9108.9296875], [158.0728302001953, 26115.654296875], [159.04400634765625, 20082.029296875], [159.0802764892578, 33759.359375], [160.05233764648438, 12491.1611328125], [160.36016845703125, 6605.91455078125], [161.05960083007812, 47079.640625], [163.07510375976562, 7780.88623046875], [164.04623413085938, 12761.90625], [164.08306884765625, 18203.693359375], [174.06729125976562, 39772.375], [175.07496643066406, 11358.640625], [176.08241271972656, 30715.08984375], [177.05450439453125, 268372.46875], [177.09014892578125, 12503.7333984375], [178.0626678466797, 32277.580078125], [179.1066436767578, 21403.06640625], [189.09124755859375, 31147.01953125], [191.07106018066406, 15572.6181640625], [192.0783233642578, 61988.6953125], [207.10140991210938, 2148555.25], [237.11253356933594, 7327.13232421875], [417.1902770996094, 66232.4921875]], "ms2_explained_intensity": 0.9713}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/175 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,4-Di-O-methylgyrophoric acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=CC(OC)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "496.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718614", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "497.144133", "FORMULA": "C26H24O10", "INCHI": "InChI=1S/C26H24O10/c1-12-7-16(9-18(27)21(12)24(29)30)35-25(31)22-13(2)8-17(10-19(22)28)36-26(32)23-14(3)6-15(33-4)11-20(23)34-5/h6-11,27-28H,1-5H3,(H,29,30)", "INCHIAUX": "KODVVMZOLYYCMV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-004i-0900000000-43908124e090f1568eec"}, "peaks": [[65.03864288330078, 53365.1328125], [74.09153747558594, 21298.3984375], [77.03887939453125, 24482.779296875], [78.04656982421875, 58894.984375], [79.05406188964844, 44853.4296875], [80.25521850585938, 24833.998046875], [91.05422973632812, 262336.03125], [93.03370666503906, 177479.015625], [95.04925537109375, 75820.8828125], [106.04127502441406, 45726.0234375], [107.04899597167969, 32559.173828125], [108.05685424804688, 89003.3203125], [121.02845764160156, 123480.4140625], [121.06468200683594, 167967.46875], [123.08016204833984, 53264.91796875], [136.0518341064453, 744919.9375], [147.52166748046875, 21034.73828125], [149.05899047851562, 58498.41015625], [164.04676818847656, 231396.359375], [174.05392456054688, 24580.451171875], [175.1602020263672, 20805.609375], [179.07017517089844, 7414482.5], [182.05691528320312, 41110.953125], [209.01593017578125, 21943.14453125], [222.57640075683594, 22831.1171875], [415.0608825683594, 23875.142578125], [454.735107421875, 24676.66015625], [497.15069580078125, 27128.580078125]], "ms2_explained_intensity": 0.979}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/176 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,4-Di-O-methylhiascic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(O)C(OC)=CC(OC)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "512.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718615", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "511.123912", "FORMULA": "C26H24O11", "INCHI": "InChI=1S/C26H24O11/c1-11-6-14(8-16(27)20(11)24(30)31)36-25(32)21-12(2)7-15(9-17(21)28)37-26(33)22-13(3)23(29)19(35-5)10-18(22)34-4/h6-10,27-29H,1-5H3,(H,30,31)", "INCHIAUX": "FNTRLYCWIOWBHL-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-02ta-0900030000-a0a35c030b02ab150d21"}, "peaks": [[63.81257247924805, 254168.109375], [74.60751342773438, 275537.5], [74.72773742675781, 226244.859375], [75.110107421875, 231141.796875], [79.05535125732422, 1266166.75], [81.03489685058594, 1493832.625], [84.20144653320312, 296321.6875], [105.03474426269531, 5091801.5], [118.53981018066406, 296685.375], [123.04527282714844, 5045161.5], [143.31056213378906, 280840.28125], [149.0244903564453, 11810065.0], [155.0745086669922, 264631.375], [167.03504943847656, 22062540.0], [215.08914184570312, 331865.46875], [361.0940246582031, 1531700.375], [505.7459716796875, 322448.125], [511.1248779296875, 17383232.0]], "ms2_explained_intensity": 0.7055}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/177 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,5-Di-O-methylhiascic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(OC)C(O)=CC(OC)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "512.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718616", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "511.123653", "FORMULA": "C26H24O11", "INCHI": "InChI=1S/C26H24O11/c1-11-6-14(8-16(27)20(11)24(30)31)36-25(32)21-12(2)7-15(9-17(21)28)37-26(33)22-13(3)23(35-5)18(29)10-19(22)34-4/h6-10,27-29H,1-5H3,(H,30,31)", "INCHIAUX": "KOCLGWPZSPKGTH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-014i-0901020000-e1db8e5083dced55fa70"}, "peaks": [[68.50639343261719, 891203.8125], [77.80706787109375, 982355.625], [79.05525207519531, 7831909.5], [81.03466033935547, 7390614.5], [105.03455352783203, 9908212.0], [106.69422912597656, 1077262.375], [123.04521179199219, 30694002.0], [149.02447509765625, 18755176.0], [167.0350341796875, 103239832.0], [204.94580078125, 878483.5625], [317.0666809082031, 19694948.0], [361.0920104980469, 8157679.5], [511.12408447265625, 36707120.0]], "ms2_explained_intensity": 0.8354}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/178 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"4,5-Di-O-methylhiascic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(OC)C(OC)=CC(O)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "512.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718617", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "511.123413", "FORMULA": "C26H24O11", "INCHI": "InChI=1S/C26H24O11/c1-11-6-14(8-16(27)20(11)24(30)31)36-25(32)21-12(2)7-15(9-17(21)28)37-26(33)22-13(3)23(35-5)19(34-4)10-18(22)29/h6-10,27-29H,1-5H3,(H,30,31)", "INCHIAUX": "JJGJURLQFWNLSP-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][O][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-014i-0902010000-3a6c4f192193f2a89d0f"}, "peaks": [[58.19473648071289, 336198.875], [64.48432159423828, 390369.21875], [70.71324920654297, 374099.625], [79.0553207397461, 4706361.5], [81.03459930419922, 4648856.0], [83.24945068359375, 316050.65625], [84.89640045166016, 394921.125], [105.03462982177734, 10852650.0], [105.22598266601562, 353986.4375], [123.04519653320312, 20271226.0], [149.02444458007812, 19106616.0], [150.32286071777344, 410688.25], [167.0349884033203, 73937416.0], [238.44898986816406, 353508.9375], [256.69305419921875, 370352.6875], [299.33099365234375, 370366.3125], [317.0667724609375, 33806508.0], [361.0934143066406, 4228304.5], [487.7283630371094, 384509.96875], [511.12432861328125, 27587724.0]], "ms2_explained_intensity": 0.8443}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/179 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,2'-Di-O-methylimbricaric acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(OC2=CC(CCC)=C(C(O)=O)C(OC)=C2)=O)C(OC)=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "444.215", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718618", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "443.206611", "FORMULA": "C25H32O7", "INCHI": "InChI=1S/C25H32O7/c1-6-8-9-11-17-12-18(29-3)14-21(31-5)23(17)25(28)32-19-13-16(10-7-2)22(24(26)27)20(15-19)30-4/h12-15H,6-11H2,1-5H3,(H,26,27)", "INCHIAUX": "DFARAUPKJWGCDA-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring1][=C][=O][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O]", "SPLASH": "splash10-014i-0914400000-72c3a8f70fd5ddba44ab"}, "peaks": [[51.261409759521484, 301685.625], [56.9454345703125, 340186.09375], [85.41175079345703, 321281.09375], [98.27112579345703, 307401.0625], [106.0229721069336, 392042.28125], [107.75818634033203, 341937.0625], [120.58000183105469, 316749.1875], [122.0376205444336, 2046049.0], [136.05331420898438, 534392.9375], [147.0817108154297, 351060.21875], [150.0686798095703, 2009209.375], [162.10414123535156, 581869.9375], [165.09217834472656, 16007158.0], [177.1283416748047, 1053947.625], [207.13943481445312, 1281463.625], [212.88839721679688, 324966.0], [251.12887573242188, 1827141.125], [279.0660705566406, 1002284.75], [337.1437072753906, 1424143.75], [337.1831359863281, 1453767.125], [352.16766357421875, 348377.71875], [367.1911315917969, 6817534.0], [371.2226257324219, 503541.46875], [375.855224609375, 366211.625], [399.21685791015625, 1617422.5], [434.7835388183594, 345552.6875], [443.20782470703125, 11328388.0]], "ms2_explained_intensity": 0.7257}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/180 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,4'-Di-O-methylnorsekikaic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(CCC)=CC(O)=C1)=C1OC)OC2=C(OC)C=C(CCC)C(C(O)=O)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "418.163", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718619", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "417.154836", "FORMULA": "C22H26O8", "INCHI": "InChI=1S/C22H26O8/c1-5-7-12-9-14(23)11-15(28-3)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)", "INCHIAUX": "PMTPDCTYVRVNCB-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch1][C][Branch1][=N][C][Branch1][Ring2][C][C][C][=C][C][Branch1][C][O][=C][=C][Ring1][C][O][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring2][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][=C][O]", "SPLASH": "splash10-004i-0690000000-8d5ffa4246d92c77ce53"}, "peaks": [[52.56648635864258, 256965.546875], [54.0899658203125, 230426.671875], [54.19889450073242, 269128.375], [65.61956024169922, 245538.3125], [90.9892349243164, 268808.9375], [96.46471405029297, 257571.828125], [109.02981567382812, 1552667.75], [137.0244598388672, 38417120.0], [138.03225708007812, 3595112.0], [151.04055786132812, 439642.25], [161.0242919921875, 284196.96875], [163.07666015625, 334352.15625], [165.0557403564453, 870373.0], [166.0636444091797, 45765548.0], [181.08688354492188, 4392321.5], [210.0536346435547, 2975922.75], [225.07684326171875, 136425152.0], [229.9503631591797, 258874.734375], [238.09475708007812, 252562.640625], [333.1626281738281, 268890.59375], [417.15484619140625, 4011827.25]], "ms2_explained_intensity": 0.9738}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/181 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"6alpha,9alpha-Di-O-methylsalazinic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C1C)=C(C(OC2=C(O3)C(COC)=C(C4=C2C(OC4=O)OC)O)=C1C3=O)C=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718620", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.066484", "FORMULA": "C20H16O10", "INCHI": "InChI=1S/C20H16O10/c1-7-4-10(22)8(5-21)15-11(7)18(24)29-16-9(6-26-2)14(23)12-13(17(16)28-15)20(27-3)30-19(12)25/h4-5,20,22-23H,6H2,1-3H3", "INCHIAUX": "YGOCVVFLRYCJJL-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][O][C][Branch2][Ring1][#C][O][C][=C][Branch1][C][O][C][Branch1][Ring2][C][O][C][=C][Branch1][#C][C][=C][Ring1][#Branch2][C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][O][C][O][=C][Ring2][Ring1][#Branch1][C][Ring1][P][=O][C][=O]", "SPLASH": "splash10-0159-0029400000-7018645ed39aee6f3aa2"}, "peaks": [[58.769222259521484, 510750.375], [68.99830627441406, 4026956.25], [71.42317962646484, 532148.8125], [149.02496337890625, 1194525.0], [153.91542053222656, 569198.0625], [167.05006408691406, 1199723.125], [195.04510498046875, 1299788.75], [196.05299377441406, 1195036.125], [207.02769470214844, 634982.5625], [211.04000854492188, 840564.5], [212.04574584960938, 563781.6875], [223.04103088378906, 2005215.75], [224.0482635498047, 1043244.5625], [225.0552520751953, 885186.75], [239.03517150878906, 726260.8125], [251.0356903076172, 1245833.5], [252.0417022705078, 974815.25], [253.05052185058594, 1000989.375], [279.0302429199219, 2265966.5], [280.03814697265625, 1786517.625], [283.0643310546875, 718075.0625], [285.0449523925781, 644997.625], [295.02581787109375, 741537.6875], [296.0340576171875, 910309.5625], [297.0409851074219, 630777.125], [305.2976989746094, 568104.125], [307.0241394042969, 2271734.25], [311.05841064453125, 3700794.75], [313.03411865234375, 1036626.375], [323.02093505859375, 1278591.125], [324.0277099609375, 791228.875], [325.0360107421875, 1463028.25], [339.0506286621094, 4723541.0], [351.01593017578125, 5422574.0], [355.04498291015625, 3656560.25], [356.0533142089844, 1866416.25], [371.0784606933594, 5416854.0], [383.0406494140625, 27944942.0], [415.0670471191406, 29720598.0]], "ms2_explained_intensity": 0.708}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/182 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,2'-Di-O-methylstenosporic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C1=C(CCC)C=C(OC)C=C1OC)OC2=CC(CCCCC)=C(C(O)=O)C(OC)=C2", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "444.215", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718621", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "445.221558", "FORMULA": "C25H32O7", "INCHI": "InChI=1S/C25H32O7/c1-6-8-9-11-17-13-19(15-20(30-4)22(17)24(26)27)32-25(28)23-16(10-7-2)12-18(29-3)14-21(23)31-5/h12-15H,6-11H2,1-5H3,(H,26,27)", "INCHIAUX": "SBQMZLOWZMZLQG-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Ring2][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring1][S]", "SPLASH": "splash10-0a4i-0290000000-9933a87072467d7ec07a"}, "peaks": [[76.30236053466797, 523593.46875], [91.05415344238281, 1560884.5], [115.49026489257812, 543560.8125], [117.06927490234375, 1105979.0], [121.06448364257812, 1925880.375], [131.04837036132812, 720722.6875], [132.1020050048828, 542261.0625], [135.04466247558594, 664607.25], [144.05667114257812, 855872.0625], [147.08071899414062, 1248540.875], [149.0599365234375, 1133578.75], [151.07479858398438, 1708681.375], [158.0721893310547, 1271238.5], [159.08058166503906, 1038387.125], [161.0597686767578, 1803457.625], [164.08290100097656, 683408.0625], [174.06686401367188, 1567972.75], [176.08273315429688, 1710215.125], [177.05435180664062, 8842536.0], [178.06211853027344, 1150384.375], [179.10609436035156, 822935.3125], [189.0905303955078, 1948265.875], [191.0699462890625, 644455.125], [192.078125, 3054456.75], [202.40579223632812, 497095.21875], [207.10133361816406, 111276968.0], [389.7031555175781, 544306.5], [445.2223205566406, 4602894.5]], "ms2_explained_intensity": 0.9529}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/183 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2',2\"\"-Di-O-methyltenuiorin\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=CC(O)=C1C(OC2=CC(OC)=C(C(OC3=CC(OC)=C(C(OC)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "524.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718622", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "523.161125", "FORMULA": "C28H28O10", "INCHI": "InChI=1S/C28H28O10/c1-14-8-17(33-4)11-20(29)23(14)27(31)37-18-10-16(3)25(22(13-18)35-6)28(32)38-19-9-15(2)24(26(30)36-7)21(12-19)34-5/h8-13,29H,1-7H3", "INCHIAUX": "CLEHMTXTAFHJOE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch2][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][=N][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2][=O]", "SPLASH": "splash10-004s-0904000000-ae170ae6deb97189a002"}, "peaks": [[80.71511840820312, 9237.0], [84.9884262084961, 8883.84765625], [99.24520111083984, 8438.142578125], [105.03482818603516, 68999.8515625], [106.04252624511719, 174626.796875], [107.05032348632812, 110871.3671875], [118.00588989257812, 13329.2294921875], [122.03744506835938, 554512.25], [135.04525756835938, 456774.21875], [136.0526123046875, 11045.9130859375], [137.06092834472656, 528744.9375], [148.01666259765625, 78663.390625], [149.0245819091797, 139675.34375], [150.03260803222656, 104999.375], [152.6897430419922, 7511.68896484375], [163.04029846191406, 132168.25], [173.996337890625, 32774.390625], [180.04254150390625, 46875.375], [189.02041625976562, 58888.56640625], [195.0664520263672, 1251524.875], [224.048583984375, 9117.9404296875], [226.02703857421875, 23341.431640625], [226.0624542236328, 7482.7001953125], [239.07119750976562, 10066.8271484375], [253.05126953125, 12720.625], [268.0740966796875, 13893.53125], [269.04595947265625, 18050.859375], [269.0815124511719, 28377.294921875], [283.09759521484375, 24795.396484375], [284.0710754394531, 10891.78125], [295.0614929199219, 82151.203125], [313.0716552734375, 52366.24609375], [327.0876159667969, 1914599.375], [328.0892028808594, 11011.638671875], [442.76239013671875, 7923.1806640625], [491.13446044921875, 19758.5078125], [523.161376953125, 261425.3125]], "ms2_explained_intensity": 0.9519}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/184 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"3,6-Di-O-methylthiophanic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(Cl)C(OC)=C(Cl)C(O)=C3C2=O)=C(Cl)C(OC)=C1Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "421.928", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718623", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "420.920746", "FORMULA": "C16H10Cl4O5", "INCHI": "InChI=1S/C16H10Cl4O5/c1-4-5-11(21)6-12(22)8(18)16(24-3)10(20)14(6)25-13(5)9(19)15(23-2)7(4)17/h22H,1-3H3", "INCHIAUX": "KCAJTYWZOXXPQF-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][O][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][O][C][Ring1][#C][=O][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][Cl]", "SPLASH": "splash10-00dl-0016900000-42011e3b8e41c36775f0"}, "peaks": [[69.19371032714844, 5611.3359375], [72.62492370605469, 5366.169921875], [74.61117553710938, 5456.14990234375], [78.91911315917969, 6124.67333984375], [162.93588256835938, 14357.5712890625], [207.948486328125, 22937.85546875], [235.94500732421875, 9184.6943359375], [264.9455261230469, 10803.1298828125], [271.9178161621094, 8303.9873046875], [299.9144592285156, 10664.421875], [363.88153076171875, 6238.16650390625], [391.8816223144531, 310953.6875], [420.8438720703125, 76607.625], [420.9190979003906, 386907.53125]], "ms2_explained_intensity": 0.4402}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/185 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Dioxocondidymic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C1=C2C[C@@](CCC)(O)OC1=O)=CC3=C2C4=C(CC(CCC)=O)C=C(OC)C=C4O3", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "426.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718624", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "427.174678", "FORMULA": "C24H26O7", "INCHI": "InChI=1S/C24H26O7/c1-4-6-14(25)8-13-9-15(29-3)10-18-20(13)22-16-12-24(28,7-5-2)31-23(27)21(16)17(26)11-19(22)30-18/h9-11,26,28H,4-8,12H2,1-3H3/t24-/m0/s1", "INCHIAUX": "NHOBDCLWIZSBIJ-DEOSSOPVSA-N", "SELFIES": "[O][C][Branch2][Ring1][C][C][=C][C][C@@][Branch1][Ring2][C][C][C][Branch1][C][O][O][C][Ring1][#Branch2][=O][=C][C][=C][Ring1][=N][C][=C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][O][Ring1][P]", "SPLASH": "splash10-00di-0019100000-3f675b44eca7cd9d91aa"}, "peaks": [[59.77118682861328, 9832.712890625], [64.65057373046875, 8828.5224609375], [71.04913330078125, 74043.9765625], [91.07377624511719, 9273.1943359375], [118.86780548095703, 9366.5546875], [207.04367065429688, 43930.890625], [221.05984497070312, 64237.08984375], [222.0678253173828, 67305.1015625], [224.04737854003906, 10028.5927734375], [235.0757598876953, 27039.87109375], [236.0472412109375, 15164.3134765625], [236.08367919921875, 33725.22265625], [249.0526885986328, 17320.134765625], [249.09205627441406, 13288.580078125], [250.0613555908203, 30108.95703125], [251.06935119628906, 12384.3076171875], [252.04217529296875, 19228.8046875], [264.0791320800781, 24235.908203125], [265.08514404296875, 14800.7001953125], [267.0655517578125, 38455.546875], [277.0494689941406, 17397.669921875], [278.0571594238281, 18295.05078125], [279.0642395019531, 17509.576171875], [291.0665588378906, 16342.107421875], [292.1094665527344, 24660.505859375], [293.117431640625, 43080.86328125], [295.1331787109375, 23307.06640625], [307.0962829589844, 22354.349609375], [309.0759582519531, 31329.078125], [315.0894775390625, 12833.8388671875], [319.09747314453125, 13651.2333984375], [320.1053161621094, 27991.603515625], [321.1120910644531, 1912257.125], [323.0868225097656, 10920.453125], [324.099365234375, 131213.546875], [325.1062316894531, 30447.423828125], [339.12237548828125, 211539.96875], [348.098876953125, 78521.3359375], [349.10601806640625, 15123.87109375], [349.36712646484375, 10245.9814453125], [365.1724853515625, 24105.201171875], [377.1376953125, 16365.2216796875], [391.15399169921875, 354928.5], [409.1641540527344, 328344.03125], [427.1101989746094, 36111.09375], [427.17572021484375, 32744.90625], [454.8262023925781, 9529.986328125]], "ms2_explained_intensity": 0.9627}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/186 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Dioxodidymic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C1=C2C[C@@](CCC)(O)OC1=O)=CC3=C2C4=C(CC(C)=O)C=C(OC)C=C4O3", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "398.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718625", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "397.128848", "FORMULA": "C22H22O7", "INCHI": "InChI=1S/C22H22O7/c1-4-5-22(26)10-14-19(21(25)29-22)15(24)9-17-20(14)18-12(6-11(2)23)7-13(27-3)8-16(18)28-17/h7-9,24,26H,4-6,10H2,1-3H3/t22-/m0/s1", "INCHIAUX": "DGHNINYHFSEJTI-QFIPXVFZSA-N", "SELFIES": "[O][C][Branch2][Ring1][C][C][=C][C][C@@][Branch1][Ring2][C][C][C][Branch1][C][O][O][C][Ring1][#Branch2][=O][=C][C][=C][Ring1][=N][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][O][Ring1][#C]", "SPLASH": "splash10-0002-1049000000-9226609091121e62cdfe"}, "peaks": [[51.660186767578125, 39412.75390625], [54.14777755737305, 39808.296875], [59.01375198364258, 211767.421875], [61.62362289428711, 43633.62109375], [72.50191497802734, 44393.84765625], [87.04524993896484, 824688.0], [87.77755737304688, 40595.98046875], [137.77586364746094, 57502.32421875], [155.6396026611328, 40840.01953125], [175.56137084960938, 41863.8671875], [197.0622100830078, 119216.859375], [223.039794921875, 60032.6953125], [224.04922485351562, 74416.03125], [225.05551147460938, 238031.015625], [226.06375122070312, 743859.8125], [239.07174682617188, 47809.4609375], [241.08766174316406, 133073.234375], [249.05564880371094, 427771.46875], [250.06362915039062, 498405.53125], [252.04281616210938, 115959.046875], [253.05104064941406, 115541.203125], [265.08709716796875, 278825.03125], [266.0599670410156, 50356.046875], [267.067138671875, 119320.9921875], [268.07452392578125, 124340.4765625], [278.0950012207031, 123004.359375], [283.0989074707031, 259112.09375], [293.11962890625, 119496.1328125], [296.1055603027344, 85453.4140625], [311.12982177734375, 153562.5], [320.1063537597656, 100041.7578125], [335.12762451171875, 126873.9453125], [338.11627197265625, 823986.0625], [353.13958740234375, 586462.875], [379.12042236328125, 54994.7734375], [397.1290588378906, 5837133.5]], "ms2_explained_intensity": 0.5168}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/187 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Diploicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3OC2=O)Cl)OC)Cl)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "421.928", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718626", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "420.920441", "FORMULA": "C16H10Cl4O5", "INCHI": "InChI=1S/C16H10Cl4O5/c1-4-6-13(9(19)11(21)7(4)17)24-12-5(2)8(18)14(23-3)10(20)15(12)25-16(6)22/h21H,1-3H3", "INCHIAUX": "AXZCNBVMHHTPKA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][Cl][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][O][C][Ring1][P][=O][Cl][O][C][Cl][C]", "SPLASH": "splash10-00di-0004900000-0394addafee4928bb199"}, "peaks": [[50.11638641357422, 303557.84375], [55.02315139770508, 356837.75], [76.58235931396484, 330156.25], [82.17208862304688, 301906.75], [82.45359802246094, 301201.34375], [94.59983825683594, 316705.125], [95.61097717285156, 333063.125], [99.11271667480469, 364321.625], [176.54315185546875, 317482.4375], [221.96490478515625, 560346.4375], [225.79405212402344, 294811.0], [249.957275390625, 615073.375], [250.96726989746094, 394015.15625], [261.96429443359375, 367979.9375], [268.2841796875, 328784.40625], [277.9554138183594, 890463.75], [326.9375, 1152023.875], [341.9300537109375, 556632.875], [361.9072570800781, 9248639.0], [369.92120361328125, 6568124.5], [370.9272155761719, 809483.125], [376.93212890625, 2110456.0], [384.9444274902344, 5154037.5], [420.9207458496094, 46826012.0]], "ms2_explained_intensity": 0.349}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/188 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Diploschistesic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C(=C(C=C2C)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "334.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718627", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "333.061706", "FORMULA": "C16H14O8", "INCHI": "InChI=1S/C16H14O8/c1-6-3-8(5-9(17)11(6)15(21)22)24-16(23)12-7(2)4-10(18)13(19)14(12)20/h3-5,17-20H,1-2H3,(H,21,22)", "INCHIAUX": "UPYXFRYWDWLGRX-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][O][O]", "SPLASH": "splash10-014i-0900000000-3eb02f2e71fd582302c3"}, "peaks": [[56.463951110839844, 616871.8125], [62.88190841674805, 650051.6875], [79.0554428100586, 9081457.0], [81.03460693359375, 10934844.0], [93.03462219238281, 2040500.375], [105.03459930419922, 2974342.0], [108.09996032714844, 711665.8125], [109.02959442138672, 697045.6875], [111.32576751708984, 611633.4375], [121.02944946289062, 6101428.5], [123.04525756835938, 23913144.0], [137.0244140625, 8120013.5], [139.03997802734375, 2895425.0], [149.02456665039062, 4182426.5], [155.2443084716797, 642934.375], [165.0194091796875, 14887779.0], [167.0350799560547, 123803024.0], [183.03004455566406, 35289004.0], [195.36001586914062, 681965.0], [226.6968231201172, 613231.9375], [315.0506591796875, 2014406.25], [333.0617980957031, 16822938.0]], "ms2_explained_intensity": 0.9204}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/189 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Divaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.152", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718628", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.143930", "FORMULA": "C21H24O7", "INCHI": "InChI=1S/C21H24O7/c1-4-6-12-9-15(11-16(22)18(12)20(24)25)28-21(26)19-13(7-5-2)8-14(27-3)10-17(19)23/h8-11,22-23H,4-7H2,1-3H3,(H,24,25)", "INCHIAUX": "FSRDIJIAQPSMMR-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][C][C]", "SPLASH": "splash10-002k-1902000000-595ab05fe32c5af22bcb"}, "peaks": [[51.787437438964844, 1270918.625], [56.68588638305664, 1446449.5], [57.49776077270508, 1659440.5], [63.02468490600586, 1267587.375], [77.92378234863281, 1546863.625], [81.36740112304688, 1530516.125], [91.01889038085938, 12900919.0], [107.08710479736328, 3371514.5], [109.06611633300781, 3629918.25], [133.06602478027344, 10648213.0], [145.36643981933594, 1319883.0], [151.07623291015625, 14123397.0], [177.05572509765625, 45520320.0], [195.06637573242188, 59489004.0], [203.7699737548828, 1243964.375], [387.14410400390625, 34319884.0]], "ms2_explained_intensity": 0.7665}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/190 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Divaronic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(CCC)C=C(OC)C=C2OC(C(CCC)=C(C(O)=O)C(O)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "386.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718629", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "385.128742", "FORMULA": "C21H22O7", "INCHI": "InChI=1S/C21H22O7/c1-4-6-11-8-12(26-3)9-15-17(11)21(25)28-16-10-14(22)18(20(23)24)13(7-5-2)19(16)27-15/h8-10,22H,4-7H2,1-3H3,(H,23,24)", "INCHIAUX": "LWVHZHJOXWPWHN-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C][Branch2][Ring1][Ring2][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring1][O]", "SPLASH": "splash10-000i-0098000000-f44caec8c6143a5ac17b"}, "peaks": [[56.118595123291016, 30369.373046875], [61.080909729003906, 33211.171875], [70.05472564697266, 31071.29296875], [91.01885986328125, 33142.37890625], [98.59649658203125, 36410.83984375], [105.07111358642578, 253920.8125], [200.04574584960938, 33670.34765625], [210.03173828125, 227035.234375], [211.03981018066406, 44136.8671875], [211.07606506347656, 35918.01953125], [215.07003784179688, 40496.4140625], [224.04725646972656, 63199.01171875], [225.0927276611328, 40721.71484375], [227.06930541992188, 36081.30859375], [237.06234741210938, 36849.43359375], [237.0924072265625, 132206.21875], [239.07154846191406, 672384.8125], [239.1028289794922, 56057.4296875], [241.0852813720703, 36468.859375], [253.08827209472656, 118618.609375], [254.0964813232422, 78125.875], [256.0752258300781, 66282.3984375], [266.0950012207031, 76410.8984375], [267.1032409667969, 202819.625], [273.1488952636719, 42636.03125], [282.12603759765625, 572001.9375], [284.10650634765625, 50351.55078125], [297.1112976074219, 62478.234375], [297.14971923828125, 755746.3125], [297.1889953613281, 61984.51171875], [299.1300354003906, 248695.65625], [341.13787841796875, 248158.515625], [385.12908935546875, 3416232.75]], "ms2_explained_intensity": 0.5255}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/191 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Echinocarpic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C1=C(O)C(C)=C(O)C=C1C)OCC2=C(O)C(C(OC3O)=O)=C3C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "390.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718630", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "389.087296", "FORMULA": "C19H18O9", "INCHI": "InChI=1S/C19H18O9/c1-7-4-11(20)8(2)15(21)13(7)18(24)27-6-10-12(26-3)5-9-14(16(10)22)19(25)28-17(9)23/h4-5,17,20-23H,6H2,1-3H3", "INCHIAUX": "IDYHKRQBCCKKSO-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C][O][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][Branch1][Ring2][O][C][O][=O][=C][Ring1][Ring2][C][=C][Ring1][N][O][C]", "SPLASH": "splash10-059i-1829000000-abda7d9991fe0005134f"}, "peaks": [[65.0034408569336, 292282.96875], [66.73563385009766, 264547.65625], [69.48046875, 291107.28125], [79.055419921875, 1051775.375], [81.03467559814453, 1103252.625], [85.91065979003906, 280387.78125], [93.03532409667969, 277346.625], [105.03472900390625, 3491613.0], [107.0138168334961, 400060.5], [108.0219955444336, 335339.40625], [117.0346908569336, 314177.96875], [121.02974700927734, 463875.8125], [122.03755950927734, 3006769.25], [123.04521179199219, 4988897.5], [135.04534912109375, 1190749.5], [136.01708984375, 290803.96875], [149.02464294433594, 4401967.0], [161.02520751953125, 722399.4375], [167.03501892089844, 9878354.0], [179.03546142578125, 1670418.75], [195.0313720703125, 296257.3125], [209.04551696777344, 7857128.5], [209.06979370117188, 478867.84375], [272.018310546875, 328696.0625], [331.617431640625, 266227.40625], [345.09881591796875, 1686191.0], [371.076416015625, 7450445.0], [389.0876770019531, 21991646.0], [397.2741394042969, 291321.21875]], "ms2_explained_intensity": 0.6833}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/192 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Elatinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(OC2=C(C)C(O)=C(C(OC)=O)C(C)=C2)=O)C(O)=C(C(O)=O)C(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "404.111", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718631", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.102463", "FORMULA": "C20H20O9", "INCHI": "InChI=1S/C20H20O9/c1-8-6-11(10(3)16(21)13(8)19(25)28-5)29-20(26)14-9(2)7-12(27-4)15(17(14)22)18(23)24/h6-7,21-22H,1-5H3,(H,23,24)", "INCHIAUX": "KUGJNJIBROAICE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Ring1][S][C][Branch2][Ring1][O][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][=N][=O][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N]", "SPLASH": "splash10-03xr-0900100000-4ceee78a9e1cbf9204d3"}, "peaks": [[63.287872314453125, 33017.9296875], [79.32260131835938, 33996.17578125], [80.10763549804688, 36406.578125], [81.44725036621094, 32128.291015625], [87.02394104003906, 71955.875], [89.03997802734375, 82524.5859375], [91.05553436279297, 36668.91015625], [119.05025482177734, 2746912.75], [137.0608367919922, 104751.9765625], [148.0176544189453, 36039.28125], [163.0401153564453, 4661383.0], [181.0511016845703, 247522.796875], [195.0662078857422, 1531441.25], [207.0306396484375, 102339.015625], [221.04579162597656, 42133.01953125], [283.0977478027344, 82922.7578125], [327.088134765625, 141152.765625], [332.460205078125, 36746.71484375], [359.1134948730469, 62709.85546875], [371.0770568847656, 208396.234375], [403.1031188964844, 2002163.0]], "ms2_explained_intensity": 0.8237}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/193 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Emodin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "270.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718632", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "269.045222", "FORMULA": "C15H10O5", "INCHI": "InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3", "INCHIAUX": "RHMXXJGYXNZAPX-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][O]", "SPLASH": "splash10-014i-0090000000-274e962e7e2efc2df4b5"}, "peaks": [[51.963748931884766, 544929.3125], [53.102210998535156, 581144.375], [53.84526443481445, 526683.8125], [55.05014419555664, 613886.9375], [96.68157196044922, 593280.5625], [96.91925811767578, 511173.46875], [171.04623413085938, 616150.0625], [180.0579376220703, 629003.625], [181.06593322753906, 1457185.0], [182.03680419921875, 1031219.5625], [185.06011962890625, 1081249.0], [196.52003479003906, 651274.0625], [197.060791015625, 1821020.25], [207.0448455810547, 649032.5625], [210.85330200195312, 592851.125], [224.04766845703125, 918095.4375], [225.05601501464844, 7118483.0], [227.0361328125, 784340.5], [240.04393005371094, 908995.0625], [241.05247497558594, 3347911.5], [269.0457458496094, 102437520.0], [270.0494689941406, 1458934.0]], "ms2_explained_intensity": 0.158}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/194 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Epanorin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC(C)C[C@@H](C(OC)=O)NC(/C(C1=CC=CC=C1)=C2OC(C(C3=CC=CC=C3)=C/2O)=O)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "435.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718633", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "436.174460", "FORMULA": "C25H25NO6", "INCHI": "InChI=1S/C25H25NO6/c1-15(2)14-18(24(29)31-3)26-23(28)20(17-12-8-5-9-13-17)22-21(27)19(25(30)32-22)16-10-6-4-7-11-16/h4-13,15,18,27H,14H2,1-3H3,(H,26,28)/b22-20+/t18-/m0/s1", "INCHIAUX": "IBSRGCBHIASQMQ-LQTLECTNSA-N", "SELFIES": "[C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][N][C][Branch2][Ring1][P][/C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][Branch1][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][-/Ring1][O][O][=O][=O]", "SPLASH": "splash10-000i-5980800000-6da62fa1d17d33a42355"}, "peaks": [[52.178123474121094, 505482.84375], [53.25787353515625, 584914.0625], [54.07011795043945, 517461.5625], [59.344669342041016, 652809.8125], [66.99408721923828, 607629.5625], [86.0964584350586, 30901054.0], [89.03846740722656, 1590000.125], [116.05155181884766, 670389.9375], [117.03298950195312, 733652.4375], [146.1175079345703, 36006680.0], [178.0775146484375, 9180824.0], [179.0852508544922, 5185593.0], [189.06927490234375, 1043835.5625], [190.85250854492188, 599663.625], [207.0801544189453, 21672588.0], [229.8179168701172, 624015.5], [235.07534790039062, 6767180.0], [263.07012939453125, 19426942.0], [291.0646057128906, 3251013.25], [385.0693054199219, 598868.25], [404.1492004394531, 1447029.625], [436.17529296875, 49741104.0]], "ms2_explained_intensity": 0.7166}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/195 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Epiphorellic acid 1", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)O)OC2=C(C=C(C(=C2CCCCC)C(=O)O)O)OC)C(=O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "474.225", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718634", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "473.217616", "FORMULA": "C26H34O8", "INCHI": "InChI=1S/C26H34O8/c1-5-7-9-11-16-13-17(27)14-20(22(16)26(31)33-4)34-24-18(12-10-8-6-2)23(25(29)30)19(28)15-21(24)32-3/h13-15,27-28H,5-12H2,1-4H3,(H,29,30)", "INCHIAUX": "FVGIGMWEANQQSW-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][P][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][C][C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-00di-0301900000-60c9fa4aeaf11ef974ba"}, "peaks": [[106.04248809814453, 831992.625], [108.02226257324219, 753953.25], [134.0383758544922, 343139.75], [165.09210205078125, 7108139.0], [193.08692932128906, 8087335.5], [207.1032257080078, 388944.0625], [208.1102294921875, 3059607.5], [221.1181640625, 487911.625], [251.67271423339844, 372412.53125], [281.1189880371094, 376542.90625], [326.1109924316406, 404796.625], [365.17626953125, 496114.875], [369.20574951171875, 373217.3125], [382.18035888671875, 767675.6875], [397.2027282714844, 3345826.75], [429.228515625, 13592027.0], [473.2179870605469, 29370374.0]], "ms2_explained_intensity": 0.5761}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/196 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Epiphorellic acid 2", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1OC2=CC(=CC(=C2C(=O)OC)CCC(=O)CC)O)OC)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "488.205", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718635", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "487.196407", "FORMULA": "C26H32O9", "INCHI": "InChI=1S/C26H32O9/c1-5-7-8-9-18-23(25(30)31)19(29)14-21(33-3)24(18)35-20-13-17(28)12-15(10-11-16(27)6-2)22(20)26(32)34-4/h12-14,28-29H,5-11H2,1-4H3,(H,30,31)", "INCHIAUX": "SGQNLWJQSWFWLJ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][=N][C][=Branch2][Ring2][Branch2][=C][C][=Branch2][Ring1][P][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][=Branch1][C][=O][C][C][O][O][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000l-0200900000-274a4b6b61f064b706fe"}, "peaks": [[55.03190612792969, 404062.0625], [65.21105194091797, 417342.53125], [67.8681640625, 359163.4375], [93.03475189208984, 477054.0625], [103.41171264648438, 416832.21875], [108.02185821533203, 1161794.125], [119.05003356933594, 663918.9375], [145.029296875, 706192.375], [147.04522705078125, 3239570.0], [161.02438354492188, 513559.59375], [163.03944396972656, 588310.4375], [163.9764404296875, 397268.4375], [165.09226989746094, 5372768.5], [175.0402069091797, 459733.71875], [193.0869903564453, 8078132.5], [193.10890197753906, 513211.84375], [200.01039123535156, 418597.78125], [203.07180786132812, 625371.25], [208.1102752685547, 2720513.25], [218.05874633789062, 718056.4375], [235.0967254638672, 708868.0625], [339.0869445800781, 519104.8125], [340.0956726074219, 687626.3125], [355.1554870605469, 2258396.75], [367.19293212890625, 529321.1875], [379.1547546386719, 1170538.0], [392.45965576171875, 424205.03125], [396.1558837890625, 1223756.75], [411.18133544921875, 9279643.0], [443.20745849609375, 24156510.0], [487.19744873046875, 47583380.0], [513.6432495117188, 443139.9375]], "ms2_explained_intensity": 0.5731}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/197 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Epiphorellic acid 3", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=C(C(OC)=O)C(OC2=C(OC)C=C(O)C(C(O)=O)=C2CCCCC)=CC(O)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "446.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718636", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "447.200884", "FORMULA": "C24H30O8", "INCHI": "InChI=1S/C24H30O8/c1-5-7-8-10-16-21(23(27)28)17(26)13-19(30-3)22(16)32-18-12-15(25)11-14(9-6-2)20(18)24(29)31-4/h11-13,25-26H,5-10H2,1-4H3,(H,27,28)", "INCHIAUX": "FRPPQYVAQHOWFB-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch2][Ring1][=N][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][N][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][=N]", "SPLASH": "splash10-016s-0037900000-ef172d85145bdffd18ec"}, "peaks": [[57.40597152709961, 154817.5625], [69.0697021484375, 186516.765625], [70.20012664794922, 160663.984375], [71.45442962646484, 163740.125], [105.11042022705078, 153577.359375], [133.02947998046875, 208046.265625], [148.66038513183594, 158913.4375], [151.6501007080078, 159304.390625], [181.04928588867188, 348366.6875], [182.0565643310547, 232648.75], [217.08822631835938, 178587.828125], [227.0336456298828, 1839558.75], [228.04246520996094, 202803.5], [239.07058715820312, 203160.46875], [241.05007934570312, 555025.25], [242.0575714111328, 386409.75], [255.063232421875, 205645.6875], [255.09910583496094, 153267.1875], [256.0382080078125, 176727.53125], [256.0718688964844, 280551.5], [269.0443115234375, 405871.59375], [270.051513671875, 436482.71875], [271.0599060058594, 245647.21875], [283.09698486328125, 362759.0625], [285.1141662597656, 263255.3125], [297.0370178222656, 184364.25], [299.09149169921875, 1605869.125], [301.1077880859375, 1380062.75], [313.1073913574219, 655992.125], [327.0851745605469, 4823118.0], [327.12396240234375, 397047.28125], [341.17437744140625, 2139650.25], [353.17724609375, 422109.53125], [369.16876220703125, 1996310.0], [371.1836242675781, 767525.1875], [379.1538391113281, 319887.90625], [397.164794921875, 3838040.5], [415.175048828125, 13238464.0], [429.1908264160156, 1458969.25], [447.2013854980469, 5678857.5]], "ms2_explained_intensity": 0.8543}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/198 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"20,24-Epoxydammarane-3beta,12beta,25-triol or Pyxinol\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@]1([C@H](CC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(O[C@@H](CC5)C(O)(C)C)C)C)O)C)C)O)C", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "476.387", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718637", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "477.393545", "FORMULA": "C30H52O4", "INCHI": "InChI=1S/C30H52O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1", "INCHIAUX": "DOAJFZJEGHSYOI-LTAHGAAVSA-N", "SELFIES": "[C][C@][Branch2][Branch1][P][C@H1][Branch2][Branch1][N][C][C][C@][Branch2][Branch1][Branch1][C@H1][Ring1][=Branch1][C][C][C@@][Branch2][Ring2][O][C@@H1][Ring1][=Branch1][C][C@H1][Branch2][Ring2][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][#Branch2][C][C][C@@H1][Ring1][Branch1][C@@][Branch1][P][O][C@@H1][Branch1][Branch1][C][C][Ring1][Branch1][C][Branch1][C][O][Branch1][C][C][C][C][C][O][C][C][O][C]", "SPLASH": "splash10-0006-2900500000-4d3f0c6a5624b1324548"}, "peaks": [[66.72167205810547, 237934.4375], [67.05411529541016, 340973.09375], [69.07008361816406, 356546.96875], [71.04464721679688, 266061.6875], [71.04947662353516, 974374.3125], [80.48422241210938, 284913.09375], [81.070068359375, 696477.4375], [83.08590698242188, 399957.65625], [85.06486511230469, 427793.1875], [91.05416107177734, 284995.875], [93.06997680664062, 608225.8125], [95.08583068847656, 555270.875], [95.92591094970703, 246983.34375], [98.51386260986328, 238970.46875], [105.06996154785156, 476118.875], [107.08558654785156, 1130380.375], [109.10137939453125, 674007.0], [119.08548736572266, 908991.0], [121.10089874267578, 354248.21875], [125.09608459472656, 1813058.375], [127.11200714111328, 725223.1875], [133.10130310058594, 694922.9375], [135.11659240722656, 490198.71875], [135.36026000976562, 237315.109375], [143.1066436767578, 9673113.0], [147.1170196533203, 718795.1875], [189.16397094726562, 637759.6875], [191.18115234375, 460675.28125], [207.17391967773438, 611156.6875], [215.18124389648438, 582388.9375], [233.19082641601562, 365018.875], [381.32623291015625, 275683.125], [385.1670227050781, 265053.34375], [423.361083984375, 1583354.625], [441.3727111816406, 4160865.25], [459.3839416503906, 1775690.0], [477.3938903808594, 4241097.5]], "ms2_explained_intensity": 0.8377}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/199 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Ergochrome AB or Secalonic acid C", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "638.164", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718638", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "639.170036", "FORMULA": "C32H30O14", "INCHI": "InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12+,27-,28-,31+,32-/m0/s1", "INCHIAUX": "NFZJAYYORNVZNI-PBAWWTFPSA-N", "SELFIES": "[C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][=Branch1][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring2][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@H1][Branch1][=N][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=N][O][C][O][C][=Branch1][C][=O][O][C][O][O][C@@][Ring2][Ring2][C][Branch1][=Branch1][C@H1][Ring2][Ring2][#Branch1][O][C][=Branch1][C][=O][O][C][O]", "SPLASH": "splash10-000i-0100159000-753699a8ef8b87d026fb"}, "peaks": [[69.03351593017578, 1044803.1875], [76.8597412109375, 146574.609375], [77.03874206542969, 159473.0], [79.05420684814453, 365212.65625], [95.04906463623047, 617208.8125], [105.0334701538086, 245012.859375], [113.6583023071289, 152518.09375], [115.36688995361328, 146962.671875], [123.0439453125, 644782.125], [130.74989318847656, 178237.265625], [133.02828979492188, 155588.671875], [135.04464721679688, 329651.375], [147.04408264160156, 216361.375], [151.039306640625, 314498.40625], [155.0702362060547, 164758.25], [157.19454956054688, 155003.625], [169.04898071289062, 419621.4375], [171.04238891601562, 194368.234375], [179.03436279296875, 238884.421875], [183.0650634765625, 781273.4375], [185.0591583251953, 227983.640625], [191.0335693359375, 164297.265625], [193.04954528808594, 831978.5625], [213.05447387695312, 232571.6875], [227.03334045410156, 262613.84375], [243.02850341796875, 580366.75], [271.02587890625, 162370.796875], [279.064208984375, 348507.6875], [319.0610656738281, 172961.5], [339.0868225097656, 176373.375], [349.07208251953125, 200018.296875], [375.0870361328125, 185411.0625], [377.0675354003906, 388144.125], [395.07745361328125, 711646.75], [455.0978698730469, 3653647.25], [459.10906982421875, 273275.40625], [461.0870361328125, 205738.40625], [473.1180114746094, 455826.46875], [483.1083984375, 261639.765625], [487.1003723144531, 482115.78125], [501.11810302734375, 1885927.875], [505.1205139160156, 168438.203125], [511.10662841796875, 252946.609375], [519.1297607421875, 947135.5625], [529.1129150390625, 905214.5625], [533.1453857421875, 1005848.4375], [539.115478515625, 437974.15625], [543.1287231445312, 393885.4375], [547.1240234375, 1841622.25], [561.138916015625, 2936475.0], [565.1298217773438, 681175.375], [571.123779296875, 481089.90625], [579.14990234375, 5126334.5], [589.1331787109375, 1701833.625], [603.1514892578125, 267797.75], [607.1387939453125, 347370.75], [621.1578979492188, 821361.1875], [639.1710205078125, 32006686.0]], "ms2_explained_intensity": 0.5148}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/200 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Ergochrome BB or Secalonic acid B", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@H]1O)C(=O)OC)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "638.164", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718639", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "639.170037", "FORMULA": "C32H30O14", "INCHI": "InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27-,28-,31+,32+/m0/s1", "INCHIAUX": "NFZJAYYORNVZNI-HFEWAROQSA-N", "SELFIES": "[C][C@H1][C][C][=Branch1][C][=O][C][=C][Branch2][=Branch1][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring2][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@H1][Branch1][=N][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=N][O][C][O][C][=Branch1][C][=O][O][C][O][O][C@][Ring2][Ring2][C][Branch1][=Branch1][C@H1][Ring2][Ring2][#Branch1][O][C][=Branch1][C][=O][O][C][O]", "SPLASH": "splash10-000i-0000149000-0edb56bf52e053a01f00"}, "peaks": [[69.0333251953125, 1321016.625], [95.04914855957031, 643975.1875], [102.80838012695312, 229342.609375], [117.59904479980469, 225660.90625], [123.0439224243164, 378862.28125], [135.04446411132812, 293196.71875], [164.21481323242188, 256395.1875], [169.64666748046875, 222218.59375], [183.06494140625, 368599.75], [187.03713989257812, 237302.1875], [193.04873657226562, 426016.5], [238.06317138671875, 287492.65625], [243.02764892578125, 324826.78125], [253.08212280273438, 289346.53125], [271.024169921875, 278193.5625], [294.78729248046875, 223392.8125], [297.0782470703125, 309466.4375], [353.905029296875, 220317.75], [395.077392578125, 829328.5], [419.08544921875, 251245.203125], [455.0979919433594, 3168478.25], [461.0882568359375, 237185.390625], [467.13482666015625, 1111738.625], [469.0850524902344, 243806.390625], [473.119140625, 347858.5], [487.10498046875, 603838.5625], [491.1359558105469, 336083.59375], [495.1199645996094, 256830.15625], [501.1172180175781, 790346.1875], [505.1268310546875, 319025.28125], [519.1277465820312, 1874348.0], [529.1177368164062, 478984.3125], [533.14501953125, 1875584.75], [537.1382446289062, 529724.4375], [539.11279296875, 319840.25], [543.1268310546875, 286709.34375], [547.1234130859375, 1828707.125], [551.1561279296875, 943567.375], [561.1360473632812, 2317116.75], [563.154541015625, 347417.21875], [565.134521484375, 2342870.75], [571.1215209960938, 413408.625], [579.1499633789062, 7814575.0], [589.1304931640625, 847868.75], [593.164794921875, 425736.40625], [607.138916015625, 622793.0625], [621.1643676757812, 809837.5], [639.1712036132812, 47957776.0]], "ms2_explained_intensity": 0.4206}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/202 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Ergosterol peroxide", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "428.329", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718641", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.336160", "FORMULA": "C28H44O3", "INCHI": "InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1", "INCHIAUX": "VXOZCESVZIRHCJ-KGHQQZOUSA-N", "SELFIES": "[C][C@H1][Branch1][N][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#C][C][C][C@H1][C@][Ring1][=Branch1][C][=C][C@@][Branch1][S][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][O][Ring1][=N][C]", "SPLASH": "splash10-00or-9400500000-e79a66298f5c5bdadcbf"}, "peaks": [[55.017635345458984, 52826.26953125], [55.054256439208984, 378656.0], [57.06991195678711, 324121.375], [57.18577575683594, 45933.0546875], [64.25066375732422, 54095.171875], [67.05427551269531, 201878.1875], [67.2706069946289, 53317.57421875], [68.85415649414062, 48330.6328125], [69.06989288330078, 1815901.375], [71.04930114746094, 76950.921875], [79.05432891845703, 211126.140625], [81.0698471069336, 392659.78125], [83.04935455322266, 72056.609375], [83.08549499511719, 494171.59375], [85.06512451171875, 93288.5546875], [87.59276580810547, 46022.29296875], [91.05423736572266, 194891.640625], [93.0700912475586, 329389.4375], [95.04937744140625, 145592.875], [95.08541107177734, 269035.5], [97.10130310058594, 79029.5], [99.04399871826172, 198449.71875], [105.07014465332031, 303526.0], [107.08572387695312, 280672.71875], [108.05410766601562, 64901.3046875], [109.10108184814453, 182835.828125], [119.0853500366211, 238749.328125], [121.10127258300781, 150741.21875], [123.11762237548828, 65380.28515625], [125.13275146484375, 137499.109375], [131.0853729248047, 160023.140625], [133.1014404296875, 146483.5625], [135.11659240722656, 83289.6171875], [143.08567810058594, 73928.203125], [145.10191345214844, 149359.078125], [147.11741638183594, 84268.59375], [149.1331329345703, 73296.734375], [155.085693359375, 61545.234375], [157.10137939453125, 69852.875], [159.1167449951172, 95406.2109375], [161.09671020507812, 57873.12109375], [161.1327667236328, 88463.515625], [166.0438232421875, 50157.1953125], [171.11619567871094, 63117.21875], [175.1122589111328, 70317.5234375], [189.16294860839844, 73809.6015625], [199.14842224121094, 67943.6015625], [241.19448852539062, 55342.95703125], [269.189453125, 101709.6796875], [285.1861267089844, 66419.8125], [287.1999816894531, 265103.4375], [305.212646484375, 134262.734375], [307.623779296875, 54644.32421875], [393.314208984375, 283679.0625], [411.3264465332031, 1031246.375], [415.8170471191406, 48830.38671875], [429.3365478515625, 2375745.25]], "ms2_explained_intensity": 0.7795}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/203 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Eriodermin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C=C3OC2=O)OC)Cl)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "382.001", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718642", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "380.993347", "FORMULA": "C17H12Cl2O6", "INCHI": "InChI=1S/C17H12Cl2O6/c1-6-11-16(8(5-20)14(21)13(6)19)25-15-7(2)12(18)9(23-3)4-10(15)24-17(11)22/h4-5,21H,1-3H3", "INCHIAUX": "HZFIZEFIKOIHGY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][=O][O][C][=C][Branch2][Ring1][Ring2][C][=Branch1][S][=C][Branch1][O][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][C][=O][O][C][Cl][C]", "SPLASH": "splash10-001i-1019000000-783b5449d5bb49282db1"}, "peaks": [[67.52257537841797, 5037.7109375], [68.9982681274414, 142915.078125], [94.3719253540039, 5795.01953125], [132.48008728027344, 6669.93408203125], [153.97247314453125, 5334.5205078125], [182.98587036132812, 7555.0224609375], [196.3826446533203, 5556.89892578125], [217.00613403320312, 6166.7099609375], [219.99288940429688, 9983.357421875], [230.0147705078125, 7619.17724609375], [258.01043701171875, 9570.7373046875], [273.0328674316406, 9021.5517578125], [274.0023193359375, 6137.7021484375], [277.0283508300781, 23744.71484375], [289.0329895019531, 5937.7392578125], [293.9857482910156, 82875.3359375], [302.00042724609375, 17131.77734375], [309.00982666015625, 20190.310546875], [317.0226745605469, 39617.6484375], [321.980712890625, 58092.94921875], [329.99420166015625, 11191.185546875], [337.0050048828125, 27145.427734375], [345.01519775390625, 27755.62109375], [352.9975891113281, 7314.7314453125], [380.993408203125, 623524.8125]], "ms2_explained_intensity": 0.4386}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/204 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Ethyl orsellinate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCOC(=O)C1=C(C=C(C=C1C)O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "196.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718643", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "197.080769", "FORMULA": "C10H12O4", "INCHI": "InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3", "INCHIAUX": "UQSRXQMIXSZGLA-UHFFFAOYSA-N", "SELFIES": "[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][O]", "SPLASH": "splash10-014i-0900000000-3681aba854ae5c2ca1f5"}, "peaks": [[47.439083099365234, 47856.453125], [50.90868377685547, 55839.75], [53.03865051269531, 166863.0625], [55.86050033569336, 45240.796875], [56.25141525268555, 45887.44140625], [65.03877258300781, 113351.140625], [66.0464859008789, 791343.625], [69.03335571289062, 236017.671875], [77.03861236572266, 827578.1875], [79.0542984008789, 1533513.0], [81.06979370117188, 458761.375], [81.63103485107422, 47618.51171875], [91.05437469482422, 224585.859375], [94.04136657714844, 1283601.375], [94.04850769042969, 95560.1015625], [95.04930877685547, 746452.4375], [96.3001708984375, 47812.265625], [105.0335464477539, 151142.5625], [105.04450225830078, 303464.46875], [106.23706817626953, 49451.98828125], [107.04891967773438, 120837.1328125], [109.06481170654297, 4623124.0], [121.0643539428711, 259464.6875], [122.0360336303711, 285242.375], [130.01991271972656, 55901.80078125], [137.0598602294922, 584691.8125], [138.06768798828125, 169061.515625], [150.0305938720703, 139362.03125], [151.0390625, 54676.2734375], [165.05462646484375, 37117472.0], [183.06544494628906, 438510.96875], [197.08079528808594, 17511506.0], [198.08338928222656, 64339.75], [207.5854949951172, 50142.34765625]], "ms2_explained_intensity": 0.732}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/205 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Eumitrin A1", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C2=O)C(C(OC(C)=O)CC1)(C(OC)=O)OC3=C2C(O)=CC(C)=C3C4=C(O)C(C(C5=C(O)CC(C)C(O)C5(C(OC)=O)O6)=O)=C6C=C4", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "680.174", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718644", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "681.180473", "FORMULA": "C34H32O15", "INCHI": "InChI=1S/C34H32O15/c1-12-10-17(37)22-27(40)24-16(36)7-9-20(47-14(3)35)33(24,31(43)45-4)49-29(22)21(12)15-6-8-19-23(26(15)39)28(41)25-18(38)11-13(2)30(42)34(25,48-19)32(44)46-5/h6,8,10,13,20,30,36-39,42H,7,9,11H2,1-5H3", "INCHIAUX": "FLZCWPFUCCAXPK-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][Ring1][C][=O][C][Branch1][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][Ring1][N][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][O][C][=C][Ring1][P][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][Branch2][Ring1][S][C][Branch2][Ring1][O][C][=C][Branch1][C][O][C][C][Branch1][C][C][C][Branch1][C][O][C][Ring1][=Branch2][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][O][=O][=C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-001i-0300039000-48f13e22909b44d146d2"}, "peaks": [[81.0334701538086, 725484.5], [95.04916381835938, 867595.875], [109.0284194946289, 1829736.5], [123.04454803466797, 639158.875], [135.0443878173828, 438576.375], [151.03929138183594, 304546.03125], [155.03353881835938, 527899.375], [156.94528198242188, 255008.03125], [165.01905822753906, 1230528.625], [169.04856872558594, 1486259.75], [179.03359985351562, 3316453.0], [183.06442260742188, 672110.9375], [189.0528564453125, 283928.25], [193.05023193359375, 558031.5], [197.0441436767578, 1950667.5], [213.05442810058594, 336935.5625], [242.05633544921875, 368922.5], [286.740478515625, 327576.625], [303.0655517578125, 330805.40625], [321.0714111328125, 348734.25], [373.5862731933594, 280827.09375], [377.06781005859375, 351282.90625], [384.4332580566406, 264618.46875], [469.0987854003906, 613275.8125], [483.106689453125, 848549.5], [501.118896484375, 851325.5625], [502.12701416015625, 852333.4375], [511.1016540527344, 729297.6875], [533.138671875, 331406.34375], [535.8715209960938, 282290.0], [543.1282348632812, 414984.03125], [547.1266479492188, 406751.25], [553.1101684570312, 335749.1875], [558.0384521484375, 302314.65625], [561.1409912109375, 2583382.0], [571.12451171875, 849962.125], [579.1525268554688, 608337.5625], [589.1342163085938, 2923096.75], [603.149169921875, 948394.375], [621.16015625, 4840764.0], [639.173095703125, 415503.5625], [663.1679077148438, 386526.125], [681.1817016601562, 27190544.0]], "ms2_explained_intensity": 0.5508}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/206 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Euplectin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=O)C2=C(O1)C3=C(C4=C(C=CC4=O)C=C3C=C2O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "294.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718645", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "293.045441", "FORMULA": "C17H10O5", "INCHI": "InChI=1S/C17H10O5/c1-7-4-11(19)15-12(20)6-9-5-8-2-3-10(18)13(8)16(21)14(9)17(15)22-7/h2-6,20-21H,1H3", "INCHIAUX": "YMHHRZDSHVZLHL-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][#Branch1][C][=C][C][Ring1][Branch1][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][#C][O][O]", "SPLASH": "splash10-0006-0090000000-11d744ca694870c3bec1"}, "peaks": [[50.56399154663086, 28510.28515625], [79.70927429199219, 33866.609375], [153.03477478027344, 165486.84375], [167.05001831054688, 95169.71875], [169.02920532226562, 105847.28125], [171.0443878173828, 47332.3359375], [181.02943420410156, 250925.578125], [185.06097412109375, 35290.3359375], [195.0450439453125, 251378.140625], [197.02462768554688, 139898.453125], [198.0332794189453, 47984.1640625], [208.99957275390625, 33122.5625], [209.02450561523438, 616953.375], [209.0496063232422, 45427.14453125], [209.060546875, 42538.03515625], [222.03102111816406, 44089.265625], [223.0403594970703, 159195.125], [237.05661010742188, 39200.7734375], [250.0282440185547, 43662.390625], [251.03575134277344, 262149.65625], [253.0142822265625, 453712.28125], [265.05218505859375, 60458.2890625], [293.0454406738281, 8818993.0], [294.0487365722656, 39225.2265625], [310.32843017578125, 33091.31640625]], "ms2_explained_intensity": 0.2406}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/207 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Evernic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "332.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718646", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "331.081787", "FORMULA": "C17H16O7", "INCHI": "InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)", "INCHIAUX": "GODLCSLPZIBRMG-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][O][O][C]", "SPLASH": "splash10-014i-0902000000-b304bdc0d874b08c3648"}, "peaks": [[73.1343994140625, 237910.546875], [79.05525207519531, 1807628.375], [81.03466033935547, 2394056.75], [86.15631103515625, 246738.078125], [105.0345458984375, 6438851.5], [116.77207946777344, 244861.171875], [122.0367660522461, 348325.21875], [123.04524230957031, 7683912.5], [131.64736938476562, 259771.5625], [149.02439880371094, 18197162.0], [167.03497314453125, 37382032.0], [254.08665466308594, 246084.09375], [331.0824279785156, 15682532.0], [331.55853271484375, 283439.40625], [353.7105712890625, 239494.734375]], "ms2_explained_intensity": 0.8098}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/208 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Everninic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "182.058", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718647", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "181.050524", "FORMULA": "C9H10O4", "INCHI": "InChI=1S/C9H10O4/c1-5-3-6(13-2)4-7(10)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)", "INCHIAUX": "QUCZMUVAQHIOID-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C]", "SPLASH": "splash10-0089-0900000000-9b20094963c382a8dbf6"}, "peaks": [[89.31688690185547, 1163492.0], [94.04240417480469, 4486528.5], [122.03736877441406, 252928496.0], [137.06085205078125, 181771136.0], [140.0825653076172, 1093785.125], [143.67088317871094, 1231606.25], [166.02684020996094, 1223476.875], [181.05064392089844, 387468288.0], [188.42555236816406, 1249022.875], [201.94509887695312, 1336294.25], [204.53228759765625, 1468610.25]], "ms2_explained_intensity": 0.5272}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/209 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Evernin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "360.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718648", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "361.128174", "FORMULA": "C19H20O7", "INCHI": "InChI=1S/C19H20O7/c1-9-6-12(24-4)8-13(20)15(9)19(23)26-14-7-10(2)16(18(22)25-5)17(21)11(14)3/h6-8,20-21H,1-5H3", "INCHIAUX": "SAFYHKBNYXIGKB-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch2][=C][C][=Branch2][Ring2][Ring1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][C][O][O][C]", "SPLASH": "splash10-00lr-1901000000-2f59189ba54b09391677"}, "peaks": [[62.25243377685547, 6286.08203125], [66.04659271240234, 8631.8857421875], [68.99716186523438, 13970.6806640625], [77.03889465332031, 16962.080078125], [79.05403137207031, 27516.5390625], [81.06979370117188, 6289.9384765625], [83.01302337646484, 18260.98828125], [91.05482482910156, 8025.24560546875], [94.041748046875, 9758.681640625], [95.0492935180664, 7002.41748046875], [109.06475067138672, 70078.6484375], [125.9653091430664, 5618.33203125], [129.01821899414062, 44320.9609375], [135.04403686523438, 7146.01904296875], [137.0594482421875, 8318.880859375], [165.0545654296875, 218954.171875], [183.0652313232422, 222952.671875], [185.08084106445312, 34131.23828125], [191.03355407714844, 29092.3359375], [209.0441436767578, 12123.212890625], [223.05870056152344, 26198.498046875], [259.1546936035156, 28756.95703125], [318.5509338378906, 6467.94091796875], [329.1017150878906, 32750.634765625], [343.118896484375, 6828.49658203125], [361.12835693359375, 79693.453125]], "ms2_explained_intensity": 0.8674}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/211 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"6-Formyl-5,7-dihydroxyphthalide\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C1C2=CC(=C(C(=C2C(=O)O1)O)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "194.021", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718650", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "193.013935", "FORMULA": "C9H6O5", "INCHI": "InChI=1S/C9H6O5/c10-2-5-6(11)1-4-3-14-9(13)7(4)8(5)12/h1-2,11-12H,3H2", "INCHIAUX": "OSVPXWRXXKPNTP-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][#C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][#Branch2][O][C][=O][O]", "SPLASH": "splash10-0006-1900000000-17086867a16f828d8d0c"}, "peaks": [[45.06167984008789, 1280263.875], [65.03968048095703, 1753956.5], [68.99822235107422, 1492553.25], [70.427490234375, 1518317.75], [73.67060852050781, 1269767.125], [75.02400970458984, 4396196.0], [75.31454467773438, 1288692.0], [77.03968048095703, 17191846.0], [79.01407623291016, 1503706.25], [79.01907348632812, 8919777.0], [90.93745422363281, 1286698.0], [93.03462982177734, 23244430.0], [95.05047607421875, 2032163.125], [121.02958679199219, 24181502.0], [123.0088119506836, 1422630.0], [137.02378845214844, 2779128.75], [139.04026794433594, 3498107.75], [147.00949096679688, 10872144.0], [151.7396240234375, 1309489.875], [165.01943969726562, 72244008.0], [180.72610473632812, 1424881.75], [190.99864196777344, 33478330.0], [193.0143280029297, 366353376.0]], "ms2_explained_intensity": 0.3454}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/212 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Fragilin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)Cl)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "318.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718651", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "317.022278", "FORMULA": "C16H11ClO5", "INCHI": "InChI=1S/C16H11ClO5/c1-6-3-7-11(9(18)4-6)15(20)12-8(14(7)19)5-10(22-2)13(17)16(12)21/h3-5,18,21H,1-2H3", "INCHIAUX": "RTBAOFRCWWQFHB-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][O][C][Cl][O]", "SPLASH": "splash10-014i-0149000000-175945d05bcd46d8d13c"}, "peaks": [[92.71028900146484, 5185.91162109375], [126.04757690429688, 34794.17578125], [154.04251098632812, 91077.34375], [182.0372772216797, 64914.89453125], [196.22412109375, 5549.81982421875], [199.58888244628906, 5629.9462890625], [210.03146362304688, 33831.921875], [230.98956298828125, 6091.53662109375], [238.0267791748047, 12344.5458984375], [249.14892578125, 9948.576171875], [266.0222473144531, 112768.1796875], [274.00390625, 423857.625], [301.9987487792969, 52027.0546875], [317.0223693847656, 1220850.375]], "ms2_explained_intensity": 0.3971}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/213 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Fulgidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(Cl)=C2OC(C(C)=CC(OC)=C3Cl)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "387.967", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718652", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "386.959473", "FORMULA": "C16H11Cl3O5", "INCHI": "InChI=1S/C16H11Cl3O5/c1-5-4-7(22-3)10(18)15-13(5)23-14-8(16(21)24-15)6(2)9(17)12(20)11(14)19/h4,20H,1-3H3", "INCHIAUX": "NZLYMUCKILYEEO-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][Branch1][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Cl][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-000i-0009000000-2fc788d8cdff09afe6ae"}, "peaks": [[51.75281524658203, 630862.3125], [69.51162719726562, 580500.1875], [120.47340393066406, 569456.125], [327.9472961425781, 15309523.0], [335.9580078125, 4066500.0], [342.9700012207031, 5245592.5], [350.9814453125, 3349601.25], [386.9598083496094, 62524792.0]], "ms2_explained_intensity": 0.3031}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/214 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Fulgoicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(Cl)=C2OC(C(C)=CC(OC)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "368.022", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718653", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "367.013580", "FORMULA": "C17H14Cl2O5", "INCHI": "InChI=1S/C17H14Cl2O5/c1-6-5-9(22-4)7(2)15-14(6)23-16-10(17(21)24-15)8(3)11(18)13(20)12(16)19/h5,20H,1-4H3", "INCHIAUX": "WVJSQIHNASRFLV-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][Branch1][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-014i-0009000000-dafc51684a32a9201463"}, "peaks": [[51.440731048583984, 268387.0], [55.73348617553711, 266189.6875], [90.703369140625, 301191.25], [143.91705322265625, 282540.1875], [172.9569854736328, 301651.15625], [183.63563537597656, 282152.5], [224.0478973388672, 288272.9375], [264.98394775390625, 1012746.1875], [272.02130126953125, 362099.15625], [276.1164855957031, 275452.3125], [278.998291015625, 455091.3125], [306.9947814941406, 651670.5], [308.0013732910156, 8859190.0], [316.01446533203125, 3981380.5], [323.0256652832031, 2588777.0], [323.9958190917969, 412484.09375], [331.03851318359375, 3026485.5], [351.9902648925781, 936588.3125], [352.6073303222656, 320479.84375], [358.1950378417969, 303809.78125], [367.01422119140625, 72175152.0]], "ms2_explained_intensity": 0.2313}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/216 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Furfuric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1OC(=O)C3=C(O2)C(=C(C(=C3CC4=C(C(=C(C(=C4O)C)O)C(=O)OC)C)O)C(=O)O)C)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "552.127", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718655", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "551.119017", "FORMULA": "C28H24O12", "INCHI": "InChI=1S/C28H24O12/c1-9-6-16(30)15(8-29)25-23(9)40-28(37)19-14(22(33)17(26(34)35)11(3)24(19)39-25)7-13-10(2)18(27(36)38-5)21(32)12(4)20(13)31/h6,8,30-33H,7H2,1-5H3,(H,34,35)", "INCHIAUX": "IYAHYZQOYHDKNN-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][=Branch1][=Branch2][=C][Branch2][=Branch1][Ring1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch2][Ring2][=C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][S][=C][Ring1][#Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][C][=O][O]", "SPLASH": "splash10-0udi-0131090000-1d14c2bcf4c601b60385"}, "peaks": [[68.99850463867188, 298317.25], [82.69514465332031, 137290.953125], [90.43099975585938, 126609.9453125], [119.05071258544922, 469486.4375], [163.04014587402344, 713141.9375], [173.06207275390625, 148357.875], [187.0411376953125, 192105.296875], [201.0557403564453, 186575.453125], [213.05618286132812, 220618.4375], [215.0347900390625, 302293.375], [217.05126953125, 287138.28125], [227.0718536376953, 177354.09375], [229.05067443847656, 316800.0625], [231.06622314453125, 1009890.8125], [255.06484985351562, 624291.0], [257.045166015625, 922806.0625], [264.0318908691406, 148056.90625], [287.0094909667969, 134992.765625], [297.0785217285156, 170769.90625], [299.0550537109375, 880071.75], [311.056396484375, 1088969.25], [325.03802490234375, 192661.984375], [337.03582763671875, 164730.71875], [343.0469055175781, 132893.28125], [355.0434875488281, 176505.140625], [431.1179504394531, 143688.65625], [475.1021423339844, 362559.75], [501.0796203613281, 232801.59375], [519.0923461914062, 3433079.5], [551.11962890625, 8375779.0], [556.8007202148438, 132187.359375]], "ms2_explained_intensity": 0.5933}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/217 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Galbinic acid or alpha-Acetylsalazinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3COC(=O)C)O)C(=O)OC4O)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.054", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718656", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.045620", "FORMULA": "C20H14O11", "INCHI": "InChI=1S/C20H14O11/c1-6-3-10(23)8(4-21)15-11(6)18(25)30-16-9(5-28-7(2)22)14(24)12-13(17(16)29-15)20(27)31-19(12)26/h3-4,20,23-24,27H,5H2,1-2H3", "INCHIAUX": "IHMXDYQQUZKOON-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][#C][C][=Branch1][O][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][C][Ring1][=C][O][C][=O][O]", "SPLASH": "splash10-004i-2039700000-0b28cd433f5fc6f38c52"}, "peaks": [[56.26156997680664, 444678.90625], [59.013916015625, 2284022.25], [68.99829864501953, 3885024.0], [74.4434814453125, 377647.90625], [93.0346908569336, 608123.6875], [149.02455139160156, 1390870.25], [194.33447265625, 395920.96875], [196.05410766601562, 527305.4375], [197.06092834472656, 345928.75], [209.06100463867188, 545659.0625], [224.0493621826172, 493467.25], [225.05667114257812, 1043138.625], [237.05694580078125, 787646.6875], [241.05059814453125, 411307.71875], [253.05096435546875, 2595848.0], [255.032470703125, 517554.625], [269.0447082519531, 640784.5], [281.0455017089844, 1688552.125], [281.6846618652344, 362602.75], [297.0404052734375, 1682602.25], [325.03570556640625, 25670232.0], [333.87542724609375, 415027.875], [369.0255432128906, 1204245.875], [429.04632568359375, 23525266.0]], "ms2_explained_intensity": 0.6376}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/218 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Gangaleoidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C=C3OC2=O)OC)C(=O)OC)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "412.012", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718657", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "411.003448", "FORMULA": "C18H14Cl2O7", "INCHI": "InChI=1S/C18H14Cl2O7/c1-6-11-16(13(20)14(21)12(6)19)27-15-7(2)10(17(22)25-4)8(24-3)5-9(15)26-18(11)23/h5,21H,1-4H3", "INCHIAUX": "RPHAAJGBADUATP-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][Cl][O][C][=C][Branch2][Ring1][Branch2][C][=Branch1][#C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][Ring1][P][=O][O][C][C][=Branch1][C][=O][O][C][C]", "SPLASH": "splash10-03di-0003900000-ff6decc99070f3354e5f"}, "peaks": [[72.72696685791016, 400463.15625], [76.81491088867188, 514066.15625], [78.17609405517578, 520058.625], [80.06810760498047, 439941.375], [103.70234680175781, 429355.5625], [154.3722686767578, 405671.25], [160.63296508789062, 412781.25], [274.0036926269531, 518771.0], [293.98590087890625, 1133952.875], [308.0015869140625, 705221.6875], [317.0202941894531, 526468.375], [321.9798583984375, 640422.6875], [336.9671936035156, 735744.25], [351.9921875, 3755476.25], [360.006103515625, 1453224.375], [367.01422119140625, 2673417.5], [375.0255432128906, 3624950.75], [411.00384521484375, 35765596.0], [437.04345703125, 599610.5]], "ms2_explained_intensity": 0.2854}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/220 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Glaucophaeic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(CC(CCCCCCC)=O)=CC(O)=C1)=C1OC)OC2=CC(CC(CCCCCCC)=O)=C(C(O)=O)C(OC)=C2", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "598.314", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718658", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "599.321698", "FORMULA": "C34H46O9", "INCHI": "InChI=1S/C34H46O9/c1-5-7-9-11-13-15-25(35)17-23-19-27(37)21-29(41-3)32(23)34(40)43-28-20-24(31(33(38)39)30(22-28)42-4)18-26(36)16-14-12-10-8-6-2/h19-22,37H,5-18H2,1-4H3,(H,38,39)", "INCHIAUX": "UDXBFICIKHNXGL-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][=C][C][Branch1][C][O][=C][=C][Ring1][C][O][C][O][C][=C][C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-0006-0190000000-a00a2c48c85d33b3b8f4"}, "peaks": [[88.6283950805664, 80159.453125], [89.07178497314453, 66462.578125], [91.0538330078125, 90796.8984375], [107.04936218261719, 168670.875], [137.05963134765625, 261798.453125], [148.05197143554688, 190721.96875], [149.0594940185547, 95664.984375], [150.0303497314453, 367287.625], [152.465576171875, 80189.453125], [160.05197143554688, 115677.2578125], [161.0596923828125, 134317.296875], [163.03819274902344, 115493.515625], [163.0757293701172, 226540.234375], [164.0468292236328, 181166.234375], [165.05491638183594, 239923.359375], [175.0755615234375, 308741.6875], [177.05471801757812, 115057.8984375], [206.05636596679688, 78349.3359375], [221.00672912597656, 85441.4140625], [245.15440368652344, 128054.3203125], [263.1641845703125, 481736.21875], [273.1495666503906, 102223.6484375], [291.1589660644531, 16691298.0], [309.1684875488281, 275360.46875], [400.3107604980469, 79125.546875]], "ms2_explained_intensity": 0.9891}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/221 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Glomellic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCC)=O)=CC(OC)=C1)C(OC2=CC(CC(CCC)=O)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.173", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718659", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.164837", "FORMULA": "C25H28O9", "INCHI": "InChI=1S/C25H28O9/c1-4-6-16(26)8-14-11-19(13-20(28)22(14)24(30)31)34-25(32)23-15(9-17(27)7-5-2)10-18(33-3)12-21(23)29/h10-13,28-29H,4-9H2,1-3H3,(H,30,31)", "INCHIAUX": "QZZMDINWSWWNKM-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=C][C][Branch2][Ring1][=C][O][C][=C][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][S][=O]", "SPLASH": "splash10-00xr-1980600000-14e46df4797a5a19065c"}, "peaks": [[55.01616287231445, 1342156.375], [55.916873931884766, 1512882.625], [63.024139404296875, 1358750.375], [79.05509948730469, 1406041.25], [81.0346450805664, 12683787.0], [89.51453399658203, 1275561.5], [105.03466796875, 15534941.0], [113.63091278076172, 1325091.125], [120.05858612060547, 2723377.25], [123.04515075683594, 24641152.0], [146.03781127929688, 6165644.0], [149.02459716796875, 26548408.0], [149.03890991210938, 2428915.5], [193.08706665039062, 24045190.0], [217.0590362548828, 1390209.75], [219.06640625, 51351852.0], [237.07699584960938, 40438068.0], [313.14849853515625, 1617195.125], [348.9791259765625, 1473953.625], [383.1868591308594, 1880908.75], [471.1661376953125, 69284544.0]], "ms2_explained_intensity": 0.7379}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/222 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Glomelliferic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCC)=O)=CC(OC)=C1)C(OC2=CC(CCCCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "458.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718660", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.186056", "FORMULA": "C25H30O8", "INCHI": "InChI=1S/C25H30O8/c1-4-6-7-9-15-11-19(14-20(27)22(15)24(29)30)33-25(31)23-16(10-17(26)8-5-2)12-18(32-3)13-21(23)28/h11-14,27-28H,4-10H2,1-3H3,(H,29,30)", "INCHIAUX": "PKLMGLZTAHCGBQ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=C][C][Branch2][Ring1][O][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][#C][=O]", "SPLASH": "splash10-0a4i-0190400000-dff8ffaa6afe5cf8886b"}, "peaks": [[63.024253845214844, 135413.171875], [75.65302276611328, 54605.125], [91.0189437866211, 772643.4375], [102.22512817382812, 53932.58203125], [105.0348129272461, 127762.4453125], [122.03743743896484, 124034.4609375], [133.10260009765625, 82729.1171875], [135.1179656982422, 108543.53125], [137.0972900390625, 249698.296875], [139.63223266601562, 57471.71875], [161.0974578857422, 476179.09375], [179.10765075683594, 945518.5], [205.0870361328125, 5922176.5], [223.0976104736328, 5526382.5], [233.0812225341797, 118706.375], [290.8248596191406, 54434.171875], [299.16571044921875, 93970.625], [369.2061767578125, 173547.1875], [411.5262756347656, 55864.3046875], [457.186767578125, 5480702.0], [470.5619201660156, 57656.6484375]], "ms2_explained_intensity": 0.7187}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/223 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Glomelliferonic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(CC(CCC)=O)C=C(OC)C=C2OC(C(CCCCC)=C(C(O)=O)C(O)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "456.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718661", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.185151", "FORMULA": "C25H28O8", "INCHI": "InChI=1S/C25H28O8/c1-4-6-7-9-17-22(24(28)29)18(27)13-20-23(17)32-19-12-16(31-3)11-14(10-15(26)8-5-2)21(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)", "INCHIAUX": "CHJGGBXYLHBLDK-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][O][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring1][S]", "SPLASH": "splash10-0a4j-0017900000-d1ad583d954a910017d1"}, "peaks": [[59.376220703125, 1151935.0], [99.39400482177734, 989466.25], [128.40289306640625, 1130442.5], [145.66680908203125, 1145698.375], [177.05433654785156, 1460575.875], [177.0908966064453, 1559833.375], [186.533203125, 1172680.0], [205.08734130859375, 1138639.0], [215.0670928955078, 1059338.25], [217.08651733398438, 2136472.75], [217.8196258544922, 1071331.375], [241.08656311035156, 1599755.0], [242.0595703125, 1554200.25], [255.1009521484375, 2384480.0], [269.0447692871094, 2003372.125], [273.0765686035156, 2153180.0], [275.92144775390625, 1008718.4375], [287.1279296875, 2482172.0], [343.1174011230469, 6783992.0], [343.1913146972656, 4036477.0], [369.0962219238281, 5913139.0], [371.1847229003906, 12226076.0], [397.16455078125, 60326136.0], [413.194580078125, 9430317.0], [439.1752014160156, 14576413.0], [457.1857604980469, 89553584.0]], "ms2_explained_intensity": 0.5728}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/224 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Glomellonic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(CC(CCC)=O)C=C(OC)C=C2OC(C(CC(CCC)=O)=C(C(O)=O)C(O)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "470.158", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718662", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "469.149810", "FORMULA": "C25H26O9", "INCHI": "InChI=1S/C25H26O9/c1-4-6-14(26)8-13-9-16(32-3)11-19-21(13)25(31)34-20-12-18(28)22(24(29)30)17(23(20)33-19)10-15(27)7-5-2/h9,11-12,28H,4-8,10H2,1-3H3,(H,29,30)", "INCHIAUX": "VJBROQGGVVYKSL-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][O][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring1][P]", "SPLASH": "splash10-014i-0146900000-f4c0319a2f533416593a"}, "peaks": [[55.42627716064453, 114576.640625], [57.8861083984375, 116453.4296875], [68.15457916259766, 96859.71875], [107.99217224121094, 115914.7421875], [116.02294921875, 116301.3203125], [159.04510498046875, 127993.296875], [165.01901245117188, 156504.03125], [187.03958129882812, 368271.375], [191.07110595703125, 388142.8125], [197.0608367919922, 221218.046875], [199.04078674316406, 199243.453125], [200.04808044433594, 245494.796875], [201.0560760498047, 297162.25], [202.0631866455078, 145285.03125], [211.0404052734375, 108076.765625], [213.05447387695312, 121727.5390625], [225.0552215576172, 569269.75], [226.06350708007812, 238939.40625], [227.03517150878906, 233806.625], [229.087646484375, 173267.9375], [233.08067321777344, 126491.4453125], [239.06915283203125, 152463.109375], [240.04281616210938, 215162.609375], [241.05007934570312, 450844.0625], [257.08197021484375, 1018111.4375], [262.4502258300781, 119336.6328125], [267.13970947265625, 165334.859375], [269.0447082519531, 248393.828125], [271.0971984863281, 237772.390625], [272.1052551269531, 233183.265625], [281.0809020996094, 203595.921875], [285.07769775390625, 473131.25], [287.1292419433594, 996192.25], [296.10247802734375, 162569.15625], [301.1450500488281, 122039.4140625], [311.0888671875, 165614.265625], [311.1294860839844, 402253.0625], [311.82012939453125, 118900.421875], [312.0992126464844, 129740.265625], [313.10614013671875, 212905.96875], [337.1073303222656, 120242.8125], [339.08740234375, 573661.9375], [340.0947570800781, 1445451.125], [355.11834716796875, 5289632.0], [366.1463317871094, 265163.09375], [381.1710205078125, 334421.75], [382.6771240234375, 114973.8984375], [383.14874267578125, 129736.921875], [394.5104064941406, 122895.109375], [407.15008544921875, 112113.8984375], [409.1296081542969, 306168.4375], [410.13726806640625, 380553.71875], [422.71124267578125, 115663.7578125], [425.15667724609375, 711161.4375], [469.1496276855469, 12071076.0]], "ms2_explained_intensity": 0.5894}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/225 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Graphislactone A", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "302.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718663", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "303.086186", "FORMULA": "C16H14O6", "INCHI": "InChI=1S/C16H14O6/c1-7-4-11(21-3)14(18)15-12(7)9-5-8(20-2)6-10(17)13(9)16(19)22-15/h4-6,17-18H,1-3H3", "INCHIAUX": "SMKUDZVEVLDBSV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][O][Ring1][=C][O][O][C]", "SPLASH": "splash10-0udi-0129000000-016be339078728daa5ef"}, "peaks": [[83.40259552001953, 561659.625], [134.08352661132812, 463049.53125], [144.0568389892578, 1414761.25], [155.04898071289062, 595888.6875], [156.055908203125, 544252.375], [157.06463623046875, 667874.3125], [159.08116149902344, 480994.96875], [161.05987548828125, 1443847.0], [169.06427001953125, 1147154.125], [171.0439910888672, 937194.5], [172.0518798828125, 721022.1875], [175.0753936767578, 1519943.25], [176.0835723876953, 1221303.125], [184.0529022216797, 749628.6875], [186.0675811767578, 1309285.875], [187.07449340820312, 1925752.5], [189.05538940429688, 1704424.375], [197.0603485107422, 1105560.875], [200.04632568359375, 2257864.0], [201.0543975830078, 630545.875], [203.06951904296875, 1014415.8125], [204.0776824951172, 1092820.75], [213.0544891357422, 882845.625], [214.0625, 2336991.25], [215.0697479248047, 5149968.0], [217.050048828125, 1221290.375], [227.03305053710938, 1005901.125], [228.0410614013672, 609659.5], [231.06263732910156, 595142.375], [242.0552978515625, 1078143.5], [243.06439208984375, 5950766.0], [245.0446014404297, 3274253.25], [257.08123779296875, 952560.5], [259.06005859375, 2574468.0], [260.0661315917969, 932166.375], [271.0599365234375, 7164673.5], [288.062744140625, 9430928.0], [302.2166748046875, 564714.3125], [303.08624267578125, 146070784.0]], "ms2_explained_intensity": 0.305}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/226 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Graphislactone B", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C3=C(C(=CC(=C3)OC)OC)C(=O)O2)O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "316.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718664", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "317.101271", "FORMULA": "C17H16O6", "INCHI": "InChI=1S/C17H16O6/c1-8-5-12(22-4)15(18)16-13(8)10-6-9(20-2)7-11(21-3)14(10)17(19)23-16/h5-7,18H,1-4H3", "INCHIAUX": "BVOHQDQPAURBCA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][#C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][C][=Branch1][C][=O][O][Ring1][#C][O][O][C]", "SPLASH": "splash10-014i-0129000000-f6563e08210c2ede6877"}, "peaks": [[63.19941329956055, 1568038.5], [115.05440521240234, 4333896.0], [128.06192016601562, 2890560.5], [129.07017517089844, 2657878.25], [141.0697479248047, 1859443.5], [144.05722045898438, 2254964.5], [145.0653533935547, 2771480.75], [153.0702667236328, 3850905.0], [155.04969787597656, 1494120.875], [156.05691528320312, 1896202.625], [157.0646514892578, 3106944.5], [158.0729217529297, 4057507.5], [160.05191040039062, 10598258.0], [165.07046508789062, 1952894.125], [168.05718994140625, 5630146.5], [169.06459045410156, 4992784.0], [170.07290649414062, 2098668.5], [171.04379272460938, 3869519.25], [171.08079528808594, 4364132.0], [172.0878448486328, 2215114.75], [173.09571838378906, 1711744.375], [175.0752716064453, 33817388.0], [183.08108520507812, 4463861.0], [184.05166625976562, 3333428.0], [185.0599365234375, 6052792.0], [186.06651306152344, 2564528.5], [187.07583618164062, 1965747.0], [189.05287170410156, 1828423.625], [190.10214233398438, 2033231.75], [196.0523223876953, 3357535.75], [197.05960083007812, 7223374.0], [198.06716918945312, 2503703.75], [199.03854370117188, 3481330.0], [199.07546997070312, 6423857.5], [201.0534210205078, 1908608.5], [201.09130859375, 2398598.25], [203.07028198242188, 69045904.0], [211.07533264160156, 7882253.5], [212.04637145996094, 1991854.125], [213.05421447753906, 11766660.0], [214.06214904785156, 9656925.0], [215.06980895996094, 3948359.25], [216.04202270507812, 1785533.5], [225.05319213867188, 2257526.0], [226.0614013671875, 2613371.75], [227.03729248046875, 2321172.5], [227.0700225830078, 14249651.0], [228.07777404785156, 2753690.25], [229.08631896972656, 3126892.25], [231.06494140625, 39568844.0], [239.06961059570312, 7915836.0], [241.0492706298828, 5265811.0], [242.0571746826172, 6371426.5], [243.06500244140625, 5489757.0], [255.06497192382812, 6410300.0], [256.0729064941406, 5659544.0], [257.0803527832031, 13190377.0], [258.0527648925781, 1691415.0], [259.06036376953125, 30084682.0], [267.0651550292969, 6248973.5], [273.0762023925781, 12344583.0], [274.08245849609375, 2841007.75], [285.0743408203125, 13418485.0], [287.0538330078125, 11930532.0], [301.0699157714844, 4817211.0], [302.0346984863281, 2601512.75], [302.0784912109375, 71211896.0], [317.1019287109375, 1073808128.0], [318.1044006347656, 7359259.5]], "ms2_explained_intensity": 0.3253}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/227 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Grayanic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCC1=C(C(=CC2=C1OC3=C(C(=CC(=C3)OC)C)C(=O)O2)O)C(=O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "414.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718665", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.175281", "FORMULA": "C23H26O7", "INCHI": "InChI=1S/C23H26O7/c1-4-5-6-7-8-9-15-20(22(25)26)16(24)12-18-21(15)29-17-11-14(28-3)10-13(2)19(17)23(27)30-18/h10-12,24H,4-9H2,1-3H3,(H,25,26)", "INCHIAUX": "ADTVCAUSELVFML-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][=C][Branch2][Ring2][Ring2][C][=Branch2][Ring1][#C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][O][Ring1][#C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0aor-0259400000-7c53c48bfb305812b454"}, "peaks": [[51.70927429199219, 59315.02734375], [55.05421447753906, 137796.09375], [57.070045471191406, 184016.015625], [67.05411529541016, 106774.1328125], [79.05445098876953, 132694.765625], [91.05433654785156, 154693.109375], [93.06965637207031, 127641.9453125], [105.07025146484375, 58167.5703125], [109.06448364257812, 99323.3125], [115.05445098876953, 85574.609375], [128.06187438964844, 119323.1640625], [131.04888916015625, 65714.75], [144.05789184570312, 65348.65234375], [146.07293701171875, 78507.3046875], [149.0598907470703, 164256.875], [158.0728302001953, 96055.9765625], [159.0806121826172, 104661.9453125], [161.0967559814453, 68331.0546875], [165.05441284179688, 476530.40625], [173.0602569580078, 75803.453125], [174.06710815429688, 121738.3984375], [175.07559204101562, 260688.84375], [177.05445861816406, 109067.75], [185.06068420410156, 69190.984375], [186.0677947998047, 304884.9375], [187.076171875, 77648.6875], [189.09112548828125, 240286.859375], [191.07015991210938, 123191.0078125], [199.07589721679688, 109896.6015625], [200.04661560058594, 278120.375], [201.05531311035156, 132948.03125], [202.0622100830078, 210280.234375], [203.0716552734375, 279303.84375], [205.0849609375, 117973.28125], [213.0935516357422, 59575.0546875], [214.06219482421875, 119164.453125], [215.07044982910156, 516204.6875], [216.07797241210938, 96661.0703125], [217.085693359375, 588858.0625], [227.07034301757812, 106163.515625], [228.0410614013672, 170253.9375], [228.0760955810547, 87800.3984375], [229.04928588867188, 256441.28125], [241.0865936279297, 203349.25], [242.05714416503906, 198333.78125], [242.09214782714844, 59936.6328125], [243.10235595703125, 70145.4921875], [244.07232666015625, 313062.15625], [255.02877807617188, 526976.3125], [255.06289672851562, 121739.1484375], [256.0373840332031, 383563.875], [256.1089172363281, 62201.6796875], [257.0816650390625, 178347.328125], [270.0518493652344, 108584.359375], [270.0857238769531, 70623.6796875], [271.06103515625, 270473.46875], [273.07635498046875, 544356.6875], [299.0551452636719, 1759102.5], [301.17816162109375, 380277.4375], [327.1573791503906, 177761.328125], [329.1748962402344, 881472.25], [355.1539306640625, 9339572.0], [371.1840515136719, 355995.5625], [397.1645812988281, 1540389.375], [415.17510986328125, 6256997.5]], "ms2_explained_intensity": 0.79}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/228 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Griseoxanthone C", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C(C=C1OC2=CC(O)=CC(C)=C32)OC)=C1C3=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "272.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718666", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "271.060625", "FORMULA": "C15H12O5", "INCHI": "InChI=1S/C15H12O5/c1-7-3-8(16)4-11-13(7)15(18)14-10(17)5-9(19-2)6-12(14)20-11/h3-6,16-17H,1-2H3", "INCHIAUX": "UIKVQKMDLQHSKA-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Ring1][=Branch2][C][=C][Branch2][Ring1][C][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=C][Ring1][=N][C][Ring1][Branch1][=O]", "SPLASH": "splash10-00di-0090000000-7fbb52cf7d67b2666f0c"}, "peaks": [[55.35210037231445, 1635385.5], [91.2979507446289, 1215557.5], [95.0137939453125, 6112773.5], [106.04277801513672, 2334351.75], [123.1078872680664, 1424672.75], [168.54212951660156, 1558263.25], [172.05355834960938, 4861149.5], [183.0454559326172, 1628819.125], [199.0404815673828, 3282284.25], [200.04824829101562, 1687844.125], [213.0192108154297, 7798846.0], [218.22657775878906, 1383413.625], [227.0087127685547, 1004039.5625], [227.03504943847656, 22642984.0], [228.0430145263672, 29224982.0], [256.03790283203125, 109438112.0], [271.0613708496094, 300823776.0]], "ms2_explained_intensity": 0.3795}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/230 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Gyrophoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=CC(O)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "468.106", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718668", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "467.097853", "FORMULA": "C24H20O10", "INCHI": "InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)", "INCHIAUX": "ATQPZSQVWCPVGV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-014i-1904000000-517751d860941fa9d1b9"}, "peaks": [[50.53268814086914, 126720.6484375], [54.09980773925781, 115776.09375], [60.667076110839844, 110917.234375], [64.90616607666016, 107471.25], [79.05545806884766, 440057.21875], [80.08718872070312, 100023.78125], [81.03482818603516, 466544.53125], [88.6515121459961, 108834.71875], [105.03451538085938, 863981.8125], [123.04524230957031, 2210634.5], [149.02447509765625, 1292463.0], [167.03509521484375, 9497456.0], [188.17100524902344, 104468.984375], [317.0668640136719, 6666934.5], [467.0984191894531, 407362.3125]], "ms2_explained_intensity": 0.9478}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/231 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Haemathamnolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C=O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "404.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718669", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.066480", "FORMULA": "C19H16O10", "INCHI": "InChI=1S/C19H16O10/c1-7-4-11(28-3)9(5-20)14(22)12(7)19(27)29-17-8(2)13(18(25)26)15(23)10(6-21)16(17)24/h4-6,22-24H,1-3H3,(H,25,26)", "INCHIAUX": "KTZXEYGDCLLQMH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][#C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring2][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][C][=O][O][O][C][=O][O][C]", "SPLASH": "splash10-03dl-1970200000-f7b95abff5491d73298e"}, "peaks": [[64.82218170166016, 34791.90234375], [66.07874298095703, 36662.3671875], [68.99813842773438, 58948.88671875], [77.03946685791016, 46926.41796875], [81.03466796875, 452529.4375], [83.05024719238281, 88448.515625], [93.03463745117188, 195099.40625], [97.02948760986328, 59753.03125], [109.02954864501953, 117256.46875], [111.044921875, 118690.546875], [121.02964782714844, 773098.375], [122.03702545166016, 167643.078125], [124.01679992675781, 190580.734375], [137.02467346191406, 301928.75], [138.0321502685547, 74043.5703125], [139.04019165039062, 363720.96875], [149.0239715576172, 217665.46875], [155.03521728515625, 464811.71875], [165.0196990966797, 268932.71875], [167.03555297851562, 420102.53125], [193.0143585205078, 3455359.75], [211.02487182617188, 6072851.5], [242.21310424804688, 38014.4296875], [403.0669860839844, 1716264.875], [403.1346740722656, 89817.578125]], "ms2_explained_intensity": 0.8789}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/232 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hiascic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(O)C(O)=CC(O)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "484.101", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718670", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "483.092232", "FORMULA": "C24H20O11", "INCHI": "InChI=1S/C24H20O11/c1-9-4-12(6-14(25)18(9)22(30)31)34-23(32)19-10(2)5-13(7-15(19)26)35-24(33)20-11(3)21(29)17(28)8-16(20)27/h4-8,25-29H,1-3H3,(H,30,31)", "INCHIAUX": "VWSTYXOKIIIEDE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-014i-0904000000-7ee8d1340b3354aa7cd2"}, "peaks": [[79.05538177490234, 1390456.75], [81.03459930419922, 1621498.375], [105.03463745117188, 1628221.75], [109.02960968017578, 1609399.625], [121.02960968017578, 1201551.875], [123.04520416259766, 5583344.5], [137.02427673339844, 310665.4375], [149.02439880371094, 2749744.0], [165.0193328857422, 5379735.5], [167.0350341796875, 23012624.0], [206.79893493652344, 134245.9375], [212.1819305419922, 128572.171875], [242.05442810058594, 251005.171875], [270.0509033203125, 159647.5625], [313.0345458984375, 188283.65625], [314.03802490234375, 339818.6875], [315.0451354980469, 718665.0625], [317.06683349609375, 19027190.0], [318.0726318359375, 159503.203125], [318.452392578125, 153143.109375], [483.09234619140625, 512056.625]], "ms2_explained_intensity": 0.9822}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/234 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Homoheveadride", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=O)C2=C1CCC(C(OC3=O)=O)=C3C[C@@H](CCCC)[C@@H]2CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.189", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718671", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.180504", "FORMULA": "C22H28O6", "INCHI": "InChI=1S/C22H28O6/c1-3-5-7-9-14-13(8-6-4-2)12-17-15(19(23)27-21(17)25)10-11-16-18(14)22(26)28-20(16)24/h13-14H,3-12H2,1-2H3/t13-,14+/m1/s1", "INCHIAUX": "LCWOOBCFNMICPG-KGLIPLIRSA-N", "SELFIES": "[O][=C][Branch1][Ring2][O][C][=O][C][=C][Ring1][Ring2][C][C][C][Branch1][Branch2][C][Branch1][Ring2][O][C][=O][=O][=C][Ring1][Ring2][C][C@@H1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][C][C][C][C][C]", "SPLASH": "splash10-000l-0229000000-e060e2b7c35b040da7fa"}, "peaks": [[65.00359344482422, 76581.90625], [67.0190200805664, 75523.390625], [78.04306030273438, 79617.7265625], [89.03976440429688, 200990.484375], [111.00904083251953, 274076.59375], [114.63704681396484, 73899.234375], [115.05595397949219, 85669.453125], [117.03472900390625, 382657.78125], [121.10223388671875, 148204.359375], [130.0417938232422, 84857.75], [137.0253448486328, 132747.828125], [161.02474975585938, 140232.8125], [173.1339874267578, 91412.6875], [185.13421630859375, 76913.1640625], [189.01995849609375, 420415.125], [193.08734130859375, 381573.46875], [207.1019744873047, 459021.90625], [232.1983184814453, 89387.1171875], [241.1973876953125, 250591.921875], [243.21127319335938, 518430.625], [257.1186218261719, 79032.3984375], [259.0971374511719, 170162.609375], [269.0216979980469, 92040.640625], [271.2062072753906, 486578.375], [299.20123291015625, 301224.21875], [315.1972351074219, 719254.25], [343.191162109375, 3039720.75], [343.2445983886719, 148995.375], [387.18109130859375, 4820591.0]], "ms2_explained_intensity": 0.6184}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/235 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Homosekikaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "446.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718672", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "445.186295", "FORMULA": "C24H30O8", "INCHI": "InChI=1S/C24H30O8/c1-5-7-8-10-15-12-18(31-4)22(21(26)20(15)23(27)28)32-24(29)19-14(9-6-2)11-16(30-3)13-17(19)25/h11-13,25-26H,5-10H2,1-4H3,(H,27,28)", "INCHIAUX": "WATNDISBDDAASP-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][O][C]", "SPLASH": "splash10-0a4i-0490000000-49bb0eefd50fa7e3a82c"}, "peaks": [[89.64392852783203, 43058.15234375], [109.02959442138672, 53715.31640625], [116.66424560546875, 40587.13671875], [122.0374526977539, 863231.375], [137.0245819091797, 1092824.125], [138.0323486328125, 126995.0390625], [150.06871032714844, 758512.9375], [165.09222412109375, 780880.3125], [190.38821411132812, 41722.984375], [194.09494018554688, 726717.0], [209.08209228515625, 7047286.5], [230.70770263671875, 43208.5859375], [253.10850524902344, 2690270.75], [445.18634033203125, 958458.5625]], "ms2_explained_intensity": 0.9262}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/240 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hybocarpone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC[C@]12C(=O)C3=C(C(=C(C(=C3O)C)O)O)C(=O)[C@]1(O[C@]4([C@@]2(C(=O)C5=C(C4=O)C(=C(C(=C5O)C)O)O)CC)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "544.122", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718675", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "543.114647", "FORMULA": "C26H24O13", "INCHI": "InChI=1S/C26H24O13/c1-5-23-19(33)9-11(17(31)15(29)7(3)13(9)27)21(35)25(23,37)39-26(38)22(36)12-10(20(34)24(23,26)6-2)14(28)8(4)16(30)18(12)32/h27-32,37-38H,5-6H2,1-4H3/t23-,24-,25-,26-/m1/s1", "INCHIAUX": "MZNMSRGMWTWFRF-VEYUFSJPSA-N", "SELFIES": "[C][C][C@][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][O][C][=Branch1][C][=O][C@][Ring1][S][Branch2][Ring2][N][O][C@][Branch2][Ring2][=Branch1][C@@][Ring2][Ring1][Ring1][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][O][O][C][C][O][O]", "SPLASH": "splash10-03di-0090010000-c6756d17d65fa6eadb69"}, "peaks": [[105.07128143310547, 13816.4384765625], [112.6706771850586, 5478.5634765625], [117.07061004638672, 5491.95654296875], [125.69313049316406, 6076.57861328125], [134.73178100585938, 5403.49462890625], [161.0611572265625, 17013.9609375], [173.02406311035156, 6478.35107421875], [174.03109741210938, 7720.8037109375], [189.05685424804688, 5791.3037109375], [191.0721893310547, 11647.1552734375], [203.03558349609375, 8672.8662109375], [217.05160522460938, 10227.056640625], [219.02984619140625, 94380.5546875], [220.03805541992188, 49749.41796875], [220.49664306640625, 5308.21728515625], [233.0460205078125, 51238.64453125], [235.06146240234375, 86033.828125], [248.0335693359375, 15030.8984375], [251.0560760498047, 12304.0419921875], [261.0406799316406, 160565.859375], [262.0484313964844, 24133.76953125], [263.0564270019531, 139548.390625], [279.0511474609375, 150588.390625], [281.1490783691406, 6184.5830078125], [294.91326904296875, 6630.56005859375], [471.12969970703125, 19509.81640625], [543.114013671875, 118953.84375]], "ms2_explained_intensity": 0.8525}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/241 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3alpha-Hydroxybarbatic acid or 8-Hydroxybarbatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(C)=C(C(O)=O)C(O)=C1C)C2=C(C)C=C(OC)C(CO)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "376.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718676", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.107430", "FORMULA": "C19H20O8", "INCHI": "InChI=1S/C19H20O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-6,20-22H,7H2,1-4H3,(H,23,24)", "INCHIAUX": "IDFVAUVLQFUXFQ-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][O][=C][Ring1][O][O]", "SPLASH": "splash10-01q9-0902000000-1b80cf276f08e74402f4"}, "peaks": [[55.01900863647461, 3935428.25], [71.02938842773438, 1331614.625], [71.95685577392578, 1464698.25], [93.07106018066406, 7651882.5], [95.05045318603516, 2487695.0], [119.05035400390625, 67750472.0], [137.06082153320312, 42856364.0], [161.69491577148438, 1583079.25], [163.04014587402344, 119956400.0], [181.05068969726562, 221941648.0], [211.06289672851562, 1594845.25], [331.1153564453125, 2176829.0], [375.10821533203125, 108429208.0], [384.2515563964844, 1364132.0]], "ms2_explained_intensity": 0.801}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/242 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Hydroxycolensoic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)CCCCC)O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "458.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718677", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "459.200750", "FORMULA": "C25H30O8", "INCHI": "InChI=1S/C25H30O8/c1-4-6-8-10-14-12-17(31-3)21(27)23-19(14)25(30)32-18-13-16(26)20(24(28)29)15(22(18)33-23)11-9-7-5-2/h12-13,26-27H,4-11H2,1-3H3,(H,28,29)", "INCHIAUX": "VZPSCITXDMDLDC-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring2][=N][=C][Branch2][Ring2][Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][C][C][C][C][O][O][C]", "SPLASH": "splash10-052b-0029700000-06dc1d717d51af9d71d6"}, "peaks": [[57.916568756103516, 602831.4375], [93.07059478759766, 660113.75], [130.1404266357422, 757673.9375], [134.35189819335938, 597693.4375], [216.04037475585938, 938839.875], [217.04905700683594, 905041.9375], [219.0645294189453, 755615.9375], [221.11715698242188, 3007136.25], [231.06471252441406, 1043782.8125], [233.0803985595703, 1677584.75], [245.04151916503906, 833159.9375], [257.0456237792969, 969009.0], [258.05181884765625, 2816182.5], [271.0231018066406, 2984153.25], [271.0976257324219, 1627357.0], [272.02978515625, 879912.9375], [285.04010009765625, 1815587.125], [286.0491027832031, 758199.5625], [287.0561828613281, 1149681.75], [289.1430969238281, 2047127.0], [299.02105712890625, 687484.375], [299.0943908691406, 762198.8125], [301.10650634765625, 1068136.375], [343.1174621582031, 1642919.5], [345.13592529296875, 3541855.25], [345.2053527832031, 3679773.75], [354.1785888671875, 573958.0625], [371.1129455566406, 14528001.0], [371.1732482910156, 505995.28125], [373.14727783203125, 807068.6875], [373.1990966796875, 4111697.0], [399.1803283691406, 61800940.0], [415.2121276855469, 3551409.25], [441.1906433105469, 12350099.0], [459.2017517089844, 58514412.0], [464.5040588378906, 666077.125]], "ms2_explained_intensity": 0.6761}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/244 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Hydroxygyrophoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(O)C(O)=CC(O)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "484.101", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718679", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "483.092330", "FORMULA": "C24H20O11", "INCHI": "InChI=1S/C24H20O11/c1-9-4-12(6-14(25)18(9)22(30)31)34-23(32)19-10(2)5-13(7-15(19)26)35-24(33)20-11(3)21(29)17(28)8-16(20)27/h4-8,25-29H,1-3H3,(H,30,31)", "INCHIAUX": "VWSTYXOKIIIEDE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-014i-0903000000-9aecd2db08466fa40c12"}, "peaks": [[63.804256439208984, 503345.03125], [74.34927368164062, 489294.0625], [79.05550384521484, 1860809.125], [81.03482055664062, 2438344.75], [105.03477478027344, 3278655.5], [123.04521179199219, 10746814.0], [137.0248565673828, 597905.5], [149.0247039794922, 4753881.5], [165.02041625976562, 1367686.375], [167.03512573242188, 35390636.0], [183.03082275390625, 1689493.375], [220.02267456054688, 539235.3125], [315.05413818359375, 1173047.125], [317.0669250488281, 21190926.0], [333.0612487792969, 1113513.625], [483.093994140625, 5704603.5]], "ms2_explained_intensity": 0.9279}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/247 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Hydroxy-4-methoxy-6-pentylbenzoic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "238.12", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718682", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "239.127402", "FORMULA": "C13H18O4", "INCHI": "InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(17-2)8-11(14)12(9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16)", "INCHIAUX": "JWSADSZPLGCVPA-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0079-0490000000-721ff0c1561e4e88c6a6"}, "peaks": [[59.049110412597656, 518302.28125], [79.0541000366211, 828366.125], [83.3712158203125, 277051.40625], [90.61506652832031, 334289.25], [91.05382537841797, 606000.5625], [94.04137420654297, 316005.21875], [95.04907989501953, 442565.0], [103.05397033691406, 360430.71875], [107.04914093017578, 647691.8125], [109.06468963623047, 1241274.25], [115.0545883178711, 459519.03125], [117.08493041992188, 258671.5], [121.0653305053711, 437989.0], [125.05921936035156, 387106.53125], [125.86197662353516, 282499.84375], [128.06201171875, 430486.78125], [131.0491180419922, 681397.6875], [132.0561065673828, 406852.84375], [133.064697265625, 1276578.75], [135.04367065429688, 536302.25], [137.05966186523438, 7712743.0], [144.05648803710938, 460253.8125], [145.0653533935547, 623087.8125], [147.0451202392578, 565163.75], [148.05250549316406, 511425.5625], [149.0597381591797, 460690.125], [149.09523010253906, 325687.46875], [150.10792541503906, 322472.9375], [151.07525634765625, 2479127.25], [159.04428100585938, 600403.125], [160.0521697998047, 630345.625], [161.05999755859375, 1086398.375], [162.0673828125, 422169.375], [163.03956604003906, 2519392.0], [163.07550048828125, 2269164.75], [164.04612731933594, 327401.3125], [165.05435180664062, 3250241.75], [173.0602264404297, 523282.71875], [174.0671844482422, 3242534.5], [175.0754852294922, 1083893.25], [177.05511474609375, 548472.75], [177.0912322998047, 349955.875], [178.0624237060547, 1748482.75], [179.070556640625, 1462356.125], [181.04942321777344, 988403.6875], [188.08387756347656, 1584519.875], [193.12232971191406, 675661.125], [203.10618591308594, 2956710.25], [221.0968017578125, 946839.0625], [221.11703491210938, 44303596.0], [239.1276397705078, 45831288.0], [253.48019409179688, 320456.03125]], "ms2_explained_intensity": 0.6576}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/248 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"22alpha-Hydroxy-3,4-secostict-4(23)-en-3-oic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC(C([C@]1(C)CCC(O)=O)CC[C@@]2(C)C1CCC3[C@]2(C)CCC4[C@@]3(C)CCC(C)(C)[C@@H]4O)=C", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "458.376", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718683", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "459.382944", "FORMULA": "C30H50O3", "INCHI": "InChI=1S/C30H50O3/c1-19(2)20-11-15-29(7)22(27(20,5)14-13-24(31)32)9-10-23-28(6)18-17-26(3,4)25(33)21(28)12-16-30(23,29)8/h20-23,25,33H,1,9-18H2,2-8H3,(H,31,32)/t20?,21?,22?,23?,25-,27+,28-,29+,30+/m1/s1", "INCHIAUX": "LFHTWGSQLNJCTB-ZKOISIHVSA-N", "SELFIES": "[C][C][Branch2][Branch1][#Branch1][C][Branch1][N][C@][Branch1][C][C][C][C][C][Branch1][C][O][=O][C][C][C@@][Branch1][C][C][C][Ring1][N][C][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][O][=C]", "SPLASH": "splash10-0a4l-2300900000-d93e8d25b32e148ad254"}, "peaks": [[55.05411911010742, 15115.71875], [57.06974792480469, 7568.033203125], [60.236045837402344, 4723.80419921875], [62.518001556396484, 5713.73193359375], [67.05410766601562, 13982.5859375], [69.0700912475586, 12734.54296875], [79.05429077148438, 7952.1484375], [81.06985473632812, 22039.923828125], [83.08523559570312, 7397.79296875], [93.07012176513672, 11262.1171875], [95.08563232421875, 29425.65625], [105.07015991210938, 15406.787109375], [107.08518981933594, 15535.017578125], [109.10105895996094, 17855.650390625], [119.08552551269531, 15449.3828125], [121.10115051269531, 14212.8193359375], [123.11612701416016, 8625.328125], [133.10101318359375, 8393.2958984375], [135.11688232421875, 8675.212890625], [145.09799194335938, 5059.07861328125], [147.1171112060547, 6500.4150390625], [149.0963592529297, 4873.54833984375], [163.1477813720703, 7640.19970703125], [164.6708984375, 4943.76953125], [165.17689514160156, 5330.01806640625], [189.16375732421875, 8349.78515625], [191.17991638183594, 10785.8251953125], [201.16403198242188, 5450.26416015625], [207.174560546875, 17545.390625], [217.19454956054688, 6794.32958984375], [219.174072265625, 6399.3974609375], [423.36309814453125, 42906.40625], [441.3726806640625, 184808.328125], [459.38336181640625, 198832.25]], "ms2_explained_intensity": 0.7038}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/249 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Hydroxyumbilicaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(O)=C(C(OC2=CC(O)=C(C(O)=O)C(C)=C2)=O)C(C)=C1)C3=C(C)C=C(O)C(O)=C3OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "498.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718684", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "497.108270", "FORMULA": "C25H22O11", "INCHI": "InChI=1S/C25H22O11/c1-10-5-13(8-15(26)18(10)23(30)31)35-24(32)19-11(2)6-14(9-16(19)27)36-25(33)20-12(3)7-17(28)21(29)22(20)34-4/h5-9,26-29H,1-4H3,(H,30,31)", "INCHIAUX": "RQKDGHVMCPZAIX-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C]", "SPLASH": "splash10-014i-1902200000-b21ee1812cc75bdbfb82"}, "peaks": [[69.56058502197266, 1469729.625], [79.05536651611328, 11378113.0], [81.03475952148438, 10217764.0], [102.145751953125, 1352715.125], [105.03475952148438, 9070294.0], [123.04523468017578, 40844300.0], [133.03549194335938, 1261724.75], [149.02450561523438, 15406473.0], [160.57752990722656, 1343110.5], [167.03506469726562, 121250328.0], [317.0669860839844, 35650104.0], [318.9852294921875, 1306575.5], [329.0665283203125, 2131391.5], [347.078369140625, 10300485.0], [497.1089782714844, 50743488.0], [513.20068359375, 1392586.875]], "ms2_explained_intensity": 0.8173}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/250 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Hydroxyvirensic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1O)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)O)O)C)OC2=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "374.064", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718685", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "373.055728", "FORMULA": "C18H14O9", "INCHI": "InChI=1S/C18H14O9/c1-5-10-16(8(4-19)13(22)12(5)21)26-14-6(2)9(17(23)24)11(20)7(3)15(14)27-18(10)25/h4,20-22H,1-3H3,(H,23,24)", "INCHIAUX": "FASOQYQRFUSKHV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=O][O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][C][O][C][Ring2][Ring1][Branch2][=O]", "SPLASH": "splash10-00di-0169000000-9cffeebd39d1686ccbd9"}, "peaks": [[62.665283203125, 397712.90625], [68.99824523925781, 579469.25], [76.68701171875, 489461.3125], [117.0353775024414, 563665.375], [133.35873413085938, 381752.3125], [137.02499389648438, 517798.5625], [139.0769805908203, 396459.1875], [165.0196075439453, 1480134.0], [167.03546142578125, 751136.0], [190.99923706054688, 825618.5], [191.6343231201172, 477512.4375], [199.04026794433594, 988718.875], [203.03561401367188, 517925.71875], [207.02877807617188, 581477.0], [213.05677795410156, 1112024.125], [225.0557098388672, 457086.15625], [227.03567504882812, 993549.4375], [229.05130004882812, 1782283.125], [239.0707550048828, 715866.5], [241.05154418945312, 1258478.375], [241.0862579345703, 438331.75], [242.05825805664062, 1041802.1875], [245.04473876953125, 1931731.875], [257.0815734863281, 3452684.75], [259.06109619140625, 785026.125], [267.06573486328125, 1305697.5], [270.0535888671875, 1221596.875], [273.0405578613281, 1657577.875], [285.0769958496094, 16639997.0], [301.0725402832031, 977269.5625], [311.0586242675781, 1004556.5], [314.0435485839844, 656149.3125], [329.0665588378906, 6249220.0], [355.0452575683594, 686378.375], [373.0562438964844, 44086868.0]], "ms2_explained_intensity": 0.5294}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/251 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hyperconfluentic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCCCCCC)=C(C(O)=O)C(OC)=C1)C2=C(CC(CCCCC)=O)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "528.272", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718686", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "527.264311", "FORMULA": "C30H40O8", "INCHI": "InChI=1S/C30H40O8/c1-5-7-9-10-12-13-20-16-24(19-26(37-4)28(20)29(33)34)38-30(35)27-21(15-22(31)14-11-8-6-2)17-23(36-3)18-25(27)32/h16-19,32H,5-15H2,1-4H3,(H,33,34)", "INCHIAUX": "BZRXECYXDFASFQ-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#C][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][O]", "SPLASH": "splash10-00xr-0291000000-e90bbb0ecfa7ac754236"}, "peaks": [[58.412452697753906, 26842.125], [63.53339767456055, 22776.876953125], [65.62814331054688, 25174.8515625], [82.567138671875, 22453.66015625], [91.5357437133789, 23621.12109375], [117.0340347290039, 25331.23046875], [121.02965545654297, 33617.703125], [121.18327331542969, 23863.0859375], [122.03736114501953, 2564788.5], [135.045166015625, 350222.8125], [136.05264282226562, 166696.71875], [137.06124877929688, 188202.203125], [149.06106567382812, 132663.546875], [161.0244140625, 95361.40625], [163.0759735107422, 129560.375], [177.0919952392578, 113752.296875], [198.0685272216797, 34928.1171875], [199.07675170898438, 39615.69921875], [205.12448120117188, 29138.744140625], [206.13169860839844, 390831.5], [212.08428955078125, 26162.85546875], [221.15475463867188, 5348872.5], [226.06431579589844, 60198.05078125], [237.95359802246094, 23526.763671875], [239.07122802734375, 50130.77734375], [240.07870483398438, 28036.5], [242.0954132080078, 97237.8984375], [245.15402221679688, 87971.6015625], [246.08763122558594, 29060.369140625], [255.1023406982422, 152156.21875], [261.1133117675781, 442744.21875], [265.14453125, 7080264.0], [269.12078857421875, 29964.669921875], [276.70343017578125, 28233.57421875], [283.1695251464844, 102498.328125], [310.15771484375, 32476.326171875], [311.1653747558594, 32138.91015625], [326.18841552734375, 468951.28125], [341.21160888671875, 1123297.125], [367.1895751953125, 30510.515625], [424.2640380859375, 27081.009765625], [439.2849426269531, 567617.75], [483.27490234375, 206761.375], [527.2652587890625, 666924.9375]], "ms2_explained_intensity": 0.9592}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/252 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hyperhomosekikaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC(CCCCC)=C1C(OC2=C(O)C(C(O)=O)=C(CCCCC)C=C2OC)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "474.225", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718687", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "473.217241", "FORMULA": "C26H34O8", "INCHI": "InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(32-3)15-19(27)21(16)26(31)34-24-20(33-4)14-17(12-10-8-6-2)22(23(24)28)25(29)30/h13-15,27-28H,5-12H2,1-4H3,(H,29,30)", "INCHIAUX": "ISVLXQOQLXQPGU-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][=N][C][Branch2][Ring1][=N][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Ring1][#C][O][C][=O]", "SPLASH": "splash10-000i-0490000000-b23cace0f287b58c93e8"}, "peaks": [[52.76327896118164, 142360.84375], [115.61280059814453, 149833.96875], [122.0374526977539, 2608031.25], [135.04539489746094, 244811.734375], [137.02444458007812, 2301526.25], [138.03294372558594, 302769.59375], [159.95030212402344, 137394.53125], [178.09967041015625, 584937.75], [193.12355041503906, 1564018.5], [194.0949249267578, 1677826.25], [237.11331176757812, 14892862.0], [251.44635009765625, 171415.296875], [253.10821533203125, 5499916.5], [253.14068603515625, 303402.53125], [293.275146484375, 149785.34375], [473.21832275390625, 2308033.75]], "ms2_explained_intensity": 0.8982}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/253 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hyperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC(CCCCC)=C1C(OC2=CC(O)=C(C(O)=O)C(CCCCCCC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.246", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718688", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.238140", "FORMULA": "C27H36O7", "INCHI": "InChI=1S/C27H36O7/c1-4-6-8-9-11-13-18-15-21(17-22(28)24(18)26(30)31)34-27(32)25-19(12-10-7-5-2)14-20(33-3)16-23(25)29/h14-17,28-29H,4-13H2,1-3H3,(H,30,31)", "INCHIAUX": "DFZZPAUFVUEAMV-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][=N][C][Branch2][Ring1][=N][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring1][P][=O]", "SPLASH": "splash10-0fl0-1190500000-7fa8e0cb56cc66a57257"}, "peaks": [[50.4940071105957, 39986.4921875], [63.0240478515625, 383754.96875], [65.0032958984375, 101315.4453125], [79.05525970458984, 40870.71484375], [81.03482818603516, 224158.078125], [91.01899719238281, 1342090.0], [95.42375183105469, 37885.68359375], [96.80966186523438, 39292.48828125], [104.02676391601562, 50833.890625], [105.03441619873047, 240771.8125], [106.04273223876953, 73474.921875], [107.0503158569336, 37251.58984375], [122.03726959228516, 150179.34375], [134.03736877441406, 41799.02734375], [147.1175079345703, 49052.6015625], [161.13323974609375, 81747.7734375], [163.11314392089844, 76573.2890625], [163.14981079101562, 94531.296875], [165.12857055664062, 595753.9375], [186.10122680664062, 45654.109375], [187.11395263671875, 42097.80859375], [189.1283416748047, 582363.5], [205.12266540527344, 64798.74609375], [207.1147003173828, 58523.7734375], [207.13912963867188, 1185032.375], [233.11831665039062, 6543705.0], [246.3238067626953, 42677.22265625], [251.12893676757812, 5822956.5], [383.2601318359375, 104692.984375], [471.23858642578125, 9045088.0], [472.2394714355469, 53626.953125]], "ms2_explained_intensity": 0.6569}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/255 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hyperplanaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(OC)=C(C(O)=O)C(CCCCCCC)=C1)C2=C(CCCCC)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "500.277", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718689", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "501.284413", "FORMULA": "C29H40O7", "INCHI": "InChI=1S/C29H40O7/c1-6-8-10-11-13-15-20-17-23(19-24(34-4)26(20)28(30)31)36-29(32)27-21(14-12-9-7-2)16-22(33-3)18-25(27)35-5/h16-19H,6-15H2,1-5H3,(H,30,31)", "INCHIAUX": "KYRDGMPANAIOEV-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][O][C]", "SPLASH": "splash10-000i-0290000000-78e82deb6708f016712d"}, "peaks": [[54.8767204284668, 47362.9375], [79.05438232421875, 79509.2109375], [89.95356750488281, 52006.81640625], [91.05399322509766, 243627.828125], [95.04888153076172, 59799.65234375], [103.05428314208984, 77625.1796875], [106.99858093261719, 51410.84375], [117.06934356689453, 64372.1640625], [120.05669403076172, 71336.2421875], [121.06486511230469, 305882.5], [123.080078125, 58908.078125], [135.0435791015625, 54462.12109375], [135.08062744140625, 109871.265625], [136.05213928222656, 290229.5625], [143.08445739746094, 62126.98828125], [145.06491088867188, 147100.578125], [146.07180786132812, 109588.515625], [147.04412841796875, 100651.8515625], [148.05189514160156, 113624.6875], [149.05979919433594, 186299.125], [151.0752716064453, 446001.8125], [159.080078125, 141631.53125], [161.0595245361328, 189300.453125], [162.06771850585938, 196548.828125], [163.0753936767578, 180749.625], [164.04627990722656, 73653.65625], [165.09130859375, 104523.6875], [171.07981872558594, 77431.8125], [173.05967712402344, 119405.5859375], [175.07484436035156, 182876.671875], [177.05426025390625, 706718.875], [177.09022521972656, 127073.4921875], [178.06304931640625, 317548.78125], [179.07003784179688, 325641.9375], [182.05775451660156, 66950.9609375], [186.10348510742188, 83334.0859375], [187.07501220703125, 208898.015625], [188.08331298828125, 317032.75], [189.09112548828125, 85302.7265625], [191.07057189941406, 165183.234375], [192.07830810546875, 273085.09375], [193.08535766601562, 172180.890625], [202.0980987548828, 238227.109375], [214.2967529296875, 52682.6640625], [217.12242126464844, 124122.625], [235.13259887695312, 21191118.0], [385.7947998046875, 55156.9140625], [501.28472900390625, 1261321.75]], "ms2_explained_intensity": 0.9489}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/256 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hypoconstictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(OC)C(C)=C2OC(C(C(O)OC3=O)=C3C(O)=C4CO)=C4O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718690", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.071554", "FORMULA": "C19H16O9", "INCHI": "InChI=1S/C19H16O9/c1-6-4-9(25-3)7(2)14-10(6)17(22)27-15-8(5-20)13(21)11-12(16(15)26-14)19(24)28-18(11)23/h4,19-21,24H,5H2,1-3H3", "INCHIAUX": "WMIUETMYAHXNHP-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][Branch2][Ring1][Branch1][C][Branch1][Branch2][C][Branch1][C][O][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][C][O][=C][Ring1][Ring2][O][Ring2][Ring1][O]", "SPLASH": "splash10-000i-0349000000-91dc20bcca4ee28308cc"}, "peaks": [[53.33492660522461, 1125692.125], [55.32756042480469, 1023401.0], [63.0240592956543, 1364343.25], [64.9330062866211, 1175639.125], [93.03484344482422, 4390139.5], [98.11222839355469, 1059315.125], [119.0504379272461, 1514556.125], [121.02959442138672, 30045298.0], [135.00830078125, 2304840.0], [136.05287170410156, 3458242.5], [151.0765380859375, 11361967.0], [169.0664520263672, 1560551.375], [173.06031799316406, 5665671.0], [183.0454864501953, 2552260.75], [191.07217407226562, 1328175.125], [196.05335998535156, 1304444.375], [197.06069946289062, 22401320.0], [198.06838989257812, 1948303.75], [199.07626342773438, 2917900.75], [202.0640869140625, 2730642.25], [225.05564880371094, 2713662.25], [226.06375122070312, 18628784.0], [227.07098388671875, 1281845.25], [230.0605010986328, 1331760.875], [238.063720703125, 2291636.75], [239.07125854492188, 16122739.0], [241.08767700195312, 3785419.0], [245.0821533203125, 2938654.0], [253.04840087890625, 1771821.875], [254.05836486816406, 24463258.0], [255.0667266845703, 2308901.5], [256.07440185546875, 5020919.0], [269.0820617675781, 35512480.0], [271.09796142578125, 2526319.75], [284.0691833496094, 3791810.0], [298.0497741699219, 1614758.125], [299.0919189453125, 9460505.0], [313.0718078613281, 10953713.0], [342.93890380859375, 1097872.875], [343.02813720703125, 2016496.125], [343.0818786621094, 49253940.0], [387.0716552734375, 186898768.0], [388.0813903808594, 1101746.125]], "ms2_explained_intensity": 0.5995}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/257 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hypopannarin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(CO)=C2OC(C(C)=CC(OC)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "364.071", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718691", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "363.063629", "FORMULA": "C18H17ClO6", "INCHI": "InChI=1S/C18H17ClO6/c1-7-5-11(23-4)8(2)16-15(7)24-17-10(6-20)14(21)13(19)9(3)12(17)18(22)25-16/h5,20-21H,6H2,1-4H3", "INCHIAUX": "ZHSAIRHXSVWVSH-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][O][O][C][Branch1][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][Branch2]", "SPLASH": "splash10-03di-2019000000-36984eb9641d3cc6230a"}, "peaks": [[68.2719955444336, 403983.0], [68.99823760986328, 17550772.0], [94.27359771728516, 368759.125], [155.61129760742188, 359684.21875], [200.04690551757812, 594585.9375], [238.06312561035156, 505064.65625], [240.07809448242188, 469226.6875], [242.0586700439453, 568961.0625], [255.10377502441406, 447574.625], [257.0826110839844, 2920876.25], [268.07476806640625, 1089440.125], [273.0331726074219, 517484.40625], [274.0404968261719, 1440728.625], [283.098388671875, 1126499.75], [289.06524658203125, 1025993.0], [304.050048828125, 2754835.75], [312.0620422363281, 453756.90625], [319.0745544433594, 1736242.0], [327.0855712890625, 1373309.625], [333.05389404296875, 1047813.875], [363.06365966796875, 55133196.0]], "ms2_explained_intensity": 0.3877}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/258 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hypophysciosporin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(C)=C2OC(C(C)=C(C(OC)=O)C(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "392.066", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718692", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "391.058014", "FORMULA": "C19H17ClO7", "INCHI": "InChI=1S/C19H17ClO7/c1-6-11-15(9(4)14(22)12(6)20)26-16-7(2)10(18(23)25-5)13(21)8(3)17(16)27-19(11)24/h21-22H,1-5H3", "INCHIAUX": "JQJKBBTUDUHIPR-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-00kf-0029000000-a2d97bec265dddca78cd"}, "peaks": [[50.6544189453125, 218327.828125], [61.45426559448242, 245058.515625], [68.1435317993164, 199821.15625], [95.01373291015625, 638076.9375], [120.33737182617188, 221577.703125], [153.01055908203125, 629983.3125], [157.0655517578125, 291234.09375], [169.06521606445312, 313961.28125], [170.46212768554688, 252924.0], [180.05784606933594, 732838.25], [181.06744384765625, 272019.96875], [185.0603485107422, 464760.9375], [195.0813751220703, 496877.375], [197.05967712402344, 278749.53125], [207.0206298828125, 326496.625], [208.05284118652344, 411090.25], [208.92654418945312, 228865.53125], [209.0603485107422, 331998.53125], [211.0770721435547, 299932.34375], [213.05532836914062, 259779.203125], [221.03736877441406, 483780.3125], [222.06881713867188, 343496.15625], [223.01632690429688, 1834338.625], [223.07620239257812, 671424.75], [235.0164031982422, 647347.5625], [244.03013610839844, 410682.8125], [249.0317840576172, 1464607.375], [251.07177734375, 263423.09375], [257.03857421875, 942161.125], [271.0499267578125, 457120.53125], [272.021728515625, 252807.015625], [273.0315856933594, 424396.0625], [277.02734375, 20596122.0], [279.06719970703125, 334906.875], [286.03948974609375, 304775.21875], [287.04852294921875, 1913095.0], [288.0564270019531, 283337.40625], [299.09197998046875, 346299.03125], [303.04364013671875, 1267234.875], [311.0931701660156, 1015536.4375], [315.0430908203125, 35674212.0], [316.04742431640625, 298066.75], [323.05889892578125, 533552.625], [327.0873718261719, 477097.125], [331.0376892089844, 614316.6875], [332.04547119140625, 711089.375], [347.06890869140625, 2440751.0], [355.08056640625, 849659.375], [359.0323181152344, 6202544.5], [391.0587158203125, 59587836.0]], "ms2_explained_intensity": 0.5835}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/259 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hypoprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "344.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718693", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "343.081892", "FORMULA": "C18H16O7", "INCHI": "InChI=1S/C18H16O7/c1-6-5-10(19)7(2)14-11(6)18(23)25-16-9(4)13(20)12(17(21)22)8(3)15(16)24-14/h5,19-20H,1-4H3,(H,21,22)", "INCHIAUX": "CFPLLTGKDKZLIH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][#Branch2][=C][Branch2][Ring2][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][P][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][C][O]", "SPLASH": "splash10-052f-0189000000-79c510d6d9a36bf1fbab"}, "peaks": [[55.01893615722656, 2878831.5], [59.442996978759766, 1362684.0], [66.0750732421875, 1272444.125], [70.18463897705078, 1253628.625], [79.05558013916016, 3112894.5], [88.61195373535156, 1630977.875], [91.05538940429688, 15253570.0], [102.46442413330078, 1511266.125], [107.05039978027344, 2300676.0], [119.0502700805664, 13091385.0], [120.0572738647461, 1338255.375], [137.06100463867188, 4250981.5], [149.06060791015625, 3256633.5], [149.2494659423828, 1414804.875], [163.0398712158203, 7556132.0], [183.11831665039062, 2209023.0], [195.08155822753906, 1892246.25], [196.08949279785156, 3696398.0], [201.05474853515625, 6425810.5], [209.0966033935547, 1621012.375], [211.07669067382812, 3726147.0], [211.11265563964844, 3777110.0], [222.06863403320312, 2814858.25], [225.05615234375, 3634102.75], [227.10772705078125, 15005042.0], [237.09243774414062, 2775048.5], [239.07179260253906, 3900866.5], [240.07965087890625, 3582838.0], [243.0659942626953, 14633990.0], [255.10276794433594, 144153776.0], [281.0827331542969, 4335931.5], [299.092529296875, 33979760.0], [325.072265625, 2269304.5], [343.08203125, 259448800.0]], "ms2_explained_intensity": 0.5344}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/260 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hyposalazinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(O)C(C)=C2OC(C(C(O)OC3=O)=C3C(O)=C4C)=C4O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "358.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718694", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "357.060668", "FORMULA": "C18H14O8", "INCHI": "InChI=1S/C18H14O8/c1-5-4-8(19)6(2)13-9(5)16(21)25-14-7(3)12(20)10-11(15(14)24-13)18(23)26-17(10)22/h4,18-20,23H,1-3H3", "INCHIAUX": "CSGRLGAFZYJPSG-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][O][C][Branch2][Ring1][Ring2][C][Branch1][Branch2][C][Branch1][C][O][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-0a4i-0169000000-55a7195c4c25a53e4c2a"}, "peaks": [[93.03482055664062, 424623.5625], [119.05009460449219, 879422.125], [123.02831268310547, 395270.625], [125.09107208251953, 393572.4375], [151.22499084472656, 367710.96875], [163.039306640625, 570849.8125], [181.0647430419922, 477650.34375], [181.10409545898438, 504322.53125], [191.07618713378906, 425906.71875], [193.9989471435547, 428904.03125], [195.0810546875, 494880.0], [197.0615997314453, 620393.5], [197.09661865234375, 1054591.875], [209.05978393554688, 941055.375], [210.0691375732422, 1357010.875], [213.0918731689453, 871272.4375], [223.07688903808594, 1766122.875], [225.05654907226562, 1663515.375], [225.0923614501953, 1507168.625], [226.06288146972656, 534701.5], [239.07061767578125, 591466.75], [241.08657836914062, 2897772.5], [251.07354736328125, 638827.6875], [254.059326171875, 2820369.25], [269.0820007324219, 11070034.0], [276.7706604003906, 511557.15625], [313.0716857910156, 9569535.0], [357.0611877441406, 28669606.0]], "ms2_explained_intensity": 0.5625}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/261 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hypostictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(OC)C(C)=C2OC(C(C(O)OC3=O)=C3C(O)=C4C)=C4O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.085", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718695", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.076219", "FORMULA": "C19H16O8", "INCHI": "InChI=1S/C19H16O8/c1-6-5-9(24-4)7(2)14-10(6)17(21)26-15-8(3)13(20)11-12(16(15)25-14)19(23)27-18(11)22/h5,19-20,23H,1-4H3", "INCHIAUX": "PGRWVCGZKIXMQW-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][C][Branch1][Branch2][C][Branch1][C][O][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-00di-0196000000-adf8e989f906a8ff3649"}, "peaks": [[58.42780685424805, 230926.65625], [61.04294204711914, 255245.4375], [70.60787963867188, 244230.484375], [78.09972381591797, 221544.828125], [118.97636413574219, 210346.890625], [140.1718292236328, 234282.265625], [180.05880737304688, 843962.0625], [181.0664520263672, 1399867.875], [182.03640747070312, 426912.5625], [183.0812530517578, 1514750.75], [195.0447235107422, 284683.09375], [195.08203125, 924813.375], [196.05308532714844, 775377.5625], [197.02517700195312, 307225.59375], [197.060791015625, 2111810.75], [209.0611572265625, 2096008.875], [210.03253173828125, 369480.1875], [210.06829833984375, 409018.71875], [211.0764923095703, 8523778.0], [212.0840301513672, 370085.25], [221.06272888183594, 405634.40625], [222.06906127929688, 327814.34375], [223.07662963867188, 2366193.25], [224.0485076904297, 659319.125], [224.08380126953125, 1666347.75], [225.05531311035156, 3308242.5], [239.0714569091797, 8528433.0], [239.10264587402344, 444590.84375], [240.07920837402344, 3474872.5], [249.77162170410156, 235378.640625], [250.06446838378906, 818206.1875], [251.0719451904297, 901343.25], [253.0508270263672, 14831207.0], [255.10272216796875, 1133828.75], [267.0662841796875, 334704.3125], [268.0741882324219, 8929216.0], [283.0976867675781, 11648052.0], [311.5331115722656, 248732.265625], [327.08758544921875, 10970790.0], [371.0768737792969, 38263088.0]], "ms2_explained_intensity": 0.6908}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/263 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hypostepsilic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(C)=C(C2=C(C)C=C(O)C=C2O3)C3=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "272.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718697", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "271.060651", "FORMULA": "C15H12O5", "INCHI": "InChI=1S/C15H12O5/c1-6-3-8(16)4-10-12(6)14-7(2)13(15(18)19)9(17)5-11(14)20-10/h3-5,16-17H,1-2H3,(H,18,19)", "INCHIAUX": "WFSXMDNXTLRBAK-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][C][=C][Ring2][Ring1][Ring1]", "SPLASH": "splash10-00b9-0090000000-4d6e09f7d38061f8273f"}, "peaks": [[64.20317840576172, 1499907.625], [67.24003601074219, 1735396.75], [96.45249938964844, 1457041.25], [115.4201889038086, 1260110.75], [126.45584869384766, 1431485.75], [134.0054473876953, 1524954.625], [156.05787658691406, 1895553.75], [157.0670928955078, 1510979.125], [171.08212280273438, 2669840.0], [181.06578063964844, 1611822.625], [184.05294799804688, 3773632.5], [199.07632446289062, 1406170.875], [212.04788208007812, 25478808.0], [226.0636444091797, 64979268.0], [227.0714569091797, 174884544.0], [271.0613098144531, 221206256.0], [290.9750061035156, 1508145.125]], "ms2_explained_intensity": 0.5457}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/264 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Hypothamnolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C)O)O)C(=O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "406.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718698", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "405.081550", "FORMULA": "C19H18O10", "INCHI": "InChI=1S/C19H18O10/c1-6-5-9(28-4)12(18(25)26)15(22)10(6)19(27)29-16-7(2)11(17(23)24)13(20)8(3)14(16)21/h5,20-22H,1-4H3,(H,23,24)(H,25,26)", "INCHIAUX": "JAMFWYQGSFUDBI-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][P][=C][Branch2][Ring2][Branch2][C][=Branch2][Ring2][Ring1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][C][O][O][C][=Branch1][C][=O][O][O][C]", "SPLASH": "splash10-056r-0900200000-4f61133220989af1b54e"}, "peaks": [[52.08634948730469, 1767540.125], [79.05501556396484, 1606081.375], [95.0274887084961, 1394824.125], [95.05028533935547, 7775634.5], [122.03728485107422, 1834302.375], [123.04523468017578, 69308960.0], [135.04513549804688, 50057344.0], [137.0601043701172, 1323162.25], [138.03219604492188, 2187769.5], [141.05587768554688, 2354271.25], [151.04022216796875, 20201788.0], [153.0556182861328, 1859351.25], [179.0349884033203, 264311584.0], [181.05148315429688, 2084378.0], [187.7239227294922, 1499764.375], [197.04559326171875, 95954456.0], [225.0406951904297, 19200918.0], [299.0924072265625, 7566768.0], [361.09228515625, 2541682.0], [387.0723571777344, 23198748.0], [405.08258056640625, 162811264.0]], "ms2_explained_intensity": 0.7739}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/265 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Imbricaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O)C(O)=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718699", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.174782", "FORMULA": "C23H28O7", "INCHI": "InChI=1S/C23H28O7/c1-4-6-7-9-15-10-16(29-3)12-19(25)21(15)23(28)30-17-11-14(8-5-2)20(22(26)27)18(24)13-17/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)", "INCHIAUX": "QXDIHIOKSGGXLD-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][=O][C][Branch1][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-00mk-1900300000-a7f09aba6d84513e1d85"}, "peaks": [[52.109642028808594, 405720.75], [52.18049621582031, 437477.25], [56.583526611328125, 531679.1875], [79.8610610961914, 567666.25], [89.18621063232422, 484008.53125], [91.01905822753906, 5854506.0], [107.01594543457031, 526258.4375], [107.0869369506836, 1454791.5], [109.06622314453125, 1367658.5], [122.03775787353516, 443194.46875], [131.05081176757812, 553925.5625], [133.0658416748047, 5701458.5], [151.07644653320312, 5631379.5], [153.17996215820312, 436182.09375], [177.0558319091797, 18425956.0], [195.06631469726562, 23877114.0], [275.25372314453125, 402706.78125], [415.1759338378906, 20977674.0]], "ms2_explained_intensity": 0.7188}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/266 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Insignin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(OC(CCCCCCC)=C2)=O)C2=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "290.152", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718700", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "289.144417", "FORMULA": "C17H22O4", "INCHI": "InChI=1S/C17H22O4/c1-3-4-5-6-7-8-13-9-12-10-14(20-2)11-15(18)16(12)17(19)21-13/h9-11,18H,3-8H2,1-2H3", "INCHIAUX": "LGJJYEZJYXOSAQ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][P][C][Branch1][=N][O][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][=O][C][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]", "SPLASH": "splash10-000i-0390000000-d37666d5f72248ee7916"}, "peaks": [[107.38127136230469, 10919.8515625], [117.0346450805664, 275170.09375], [136.23060607910156, 11347.1435546875], [147.00865173339844, 14464.9306640625], [147.0454559326172, 10886.0732421875], [148.0175018310547, 24015.361328125], [153.8692626953125, 13469.5615234375], [161.0243682861328, 881587.125], [189.01844787597656, 13650.8310546875], [204.04315185546875, 41024.5859375], [216.42593383789062, 11987.68359375], [235.40931701660156, 14881.4248046875], [246.1261444091797, 294039.90625], [261.1133728027344, 18039.03125], [269.5015563964844, 12662.978515625], [274.12091064453125, 244073.609375], [289.1116638183594, 102072.75], [289.1443786621094, 2402364.25], [290.1465148925781, 22251.623046875]], "ms2_explained_intensity": 0.4112}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/267 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Isoarthothelin or 2,5,7-Trichloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C1OC2=C(Cl)C(O)=C(Cl)C(C)=C32)=C(Cl)C(O)=C1C3=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "359.936", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718701", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "358.928162", "FORMULA": "C14H7Cl3O5", "INCHI": "InChI=1S/C14H7Cl3O5/c1-3-6-11(19)7-5(2-4(18)9(16)12(7)20)22-14(6)10(17)13(21)8(3)15/h2,18,20-21H,1H3", "INCHIAUX": "KIJCJDCUXMSIEZ-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Ring1][Branch2][C][=C][O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][#Branch2][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][P][C][Ring1][#Branch1][=O]", "SPLASH": "splash10-0a4i-0019000000-a762c3c4c1e13b4ce676"}, "peaks": [[128.21063232421875, 303803.125], [162.58065795898438, 334831.03125], [202.9907684326172, 1085459.375], [230.98544311523438, 519694.375], [231.99241638183594, 500905.4375], [238.96548461914062, 522564.59375], [250.9662628173828, 540581.0625], [264.3792419433594, 341083.78125], [266.96142578125, 1716546.25], [294.9562683105469, 3449377.75], [323.96209716796875, 441990.9375], [358.92822265625, 56506136.0], [380.5042419433594, 296021.78125]], "ms2_explained_intensity": 0.1319}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/268 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isodidymic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(CCC)=C(C2=C(CCCCC)C=C(OC)C=C2O3)C3=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "370.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718702", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "369.169513", "FORMULA": "C22H26O5", "INCHI": "InChI=1S/C22H26O5/c1-4-6-7-9-13-10-14(26-3)11-17-19(13)21-15(8-5-2)20(22(24)25)16(23)12-18(21)27-17/h10-12,23H,4-9H2,1-3H3,(H,24,25)", "INCHIAUX": "FSTQMYYRYXRDIL-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring2][C][C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][O][C][Ring1][C][=C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-03y0-0039000000-578730708a4291eb6605"}, "peaks": [[53.02711486816406, 732622.25], [53.993141174316406, 757440.375], [64.07170104980469, 785154.9375], [116.32009887695312, 890668.25], [197.06134033203125, 2372352.75], [211.0764617919922, 1916809.125], [212.0480499267578, 3314811.0], [223.04034423828125, 2189423.25], [224.0474090576172, 2661819.5], [225.05596923828125, 3744383.0], [225.09243774414062, 897942.4375], [226.0628662109375, 1695682.5], [238.06344604492188, 44677884.0], [239.07180786132812, 12827190.0], [240.0785369873047, 781470.1875], [252.07826232910156, 3457573.0], [253.08566284179688, 2174106.0], [254.09518432617188, 5069835.5], [266.09600830078125, 1332408.75], [267.1027526855469, 2601020.5], [282.1263122558594, 1623943.75], [310.1574401855469, 112963688.0], [325.18115234375, 28396574.0], [369.1702575683594, 108542136.0]], "ms2_explained_intensity": 0.6775}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/269 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isofulgidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(Cl)=C2OC(C(C)=C(Cl)C(OC)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "387.967", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718703", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "386.959167", "FORMULA": "C16H11Cl3O5", "INCHI": "InChI=1S/C16H11Cl3O5/c1-5-9-15(12(19)13(20)11(5)18)24-14-6(2)10(17)7(22-3)4-8(14)23-16(9)21/h4,20H,1-3H3", "INCHIAUX": "XEDMLQPKKYHCKK-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][Branch1][#C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][=C][Ring1][C][O][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-000i-0009000000-40a1fa268e65d05388c6"}, "peaks": [[58.7313117980957, 127775.9921875], [59.736900329589844, 164710.234375], [62.27934265136719, 141974.6875], [95.85267639160156, 142908.90625], [125.45479583740234, 149607.21875], [148.9471893310547, 153674.875], [240.93862915039062, 127368.5859375], [248.9200439453125, 159251.25], [323.8658752441406, 163215.046875], [327.9473876953125, 2009125.125], [335.95965576171875, 1304453.875], [342.96832275390625, 747006.0], [350.98223876953125, 1803664.0], [386.9595947265625, 14666828.0]], "ms2_explained_intensity": 0.2741}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/270 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isohyperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC(CCCCCCC)=C1C(OC2=CC(O)=C(C(O)=O)C(CCCCC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.246", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718704", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.238234", "FORMULA": "C27H36O7", "INCHI": "InChI=1S/C27H36O7/c1-4-6-8-9-11-13-19-14-20(33-3)16-23(29)25(19)27(32)34-21-15-18(12-10-7-5-2)24(26(30)31)22(28)17-21/h14-17,28-29H,4-13H2,1-3H3,(H,30,31)", "INCHIAUX": "GWAVKGWTGGHUSQ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring1][#C][C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][#C][=O]", "SPLASH": "splash10-00di-1190600000-7370747d64dd606fce86"}, "peaks": [[58.58852767944336, 122149.6640625], [63.023983001708984, 183955.921875], [66.31391143798828, 109199.90625], [73.9207992553711, 101796.3359375], [81.03446197509766, 169425.25], [91.01904296875, 1132310.25], [105.03447723388672, 112049.015625], [122.03736877441406, 129515.625], [137.09695434570312, 380248.40625], [161.09664916992188, 678175.0], [179.10801696777344, 969069.25], [205.0871124267578, 6901428.0], [223.0976104736328, 6842766.5], [312.0290832519531, 110810.21875], [471.2386169433594, 10023285.0]], "ms2_explained_intensity": 0.6297}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/271 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isohyperpicrolichenic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(CCCCC)=C2C(OC(C23C(CCCCCCC)=CC(C=C3OC)=O)=O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "470.23", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718705", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "469.221541", "FORMULA": "C27H34O7", "INCHI": "InChI=1S/C27H34O7/c1-4-6-8-9-11-12-17-14-18(28)15-22(33-3)27(17)24-19(13-10-7-5-2)23(25(30)31)20(29)16-21(24)34-26(27)32/h14-16,29H,4-13H2,1-3H3,(H,30,31)", "INCHIAUX": "LTZCIJKZYQDMTE-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch2][Ring1][#C][O][C][Branch2][Ring1][=Branch2][C][Ring1][Branch1][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][C][Branch1][#Branch1][C][=C][Ring1][=N][O][C][=O][=O][=C][Ring2][Ring1][P]", "SPLASH": "splash10-016r-0001900000-6cd5f3beced19bf9ca8d"}, "peaks": [[52.0572624206543, 427225.65625], [70.56218719482422, 348739.4375], [90.13592529296875, 345081.34375], [105.3907470703125, 336956.09375], [145.42372131347656, 334496.4375], [156.72483825683594, 352287.21875], [182.03756713867188, 862748.1875], [196.05447387695312, 353418.59375], [224.048095703125, 778647.125], [225.05709838867188, 666496.625], [233.11886596679688, 731548.9375], [238.06549072265625, 542445.9375], [239.07093811035156, 504047.46875], [253.1217041015625, 443496.375], [281.118408203125, 683687.5], [283.13262939453125, 467822.71875], [295.13568115234375, 752779.8125], [310.1580810546875, 985058.375], [357.2447509765625, 554402.0], [366.2193298339844, 6575302.5], [366.715576171875, 353230.53125], [367.2289733886719, 559536.6875], [381.24371337890625, 1086043.75], [410.2095031738281, 1225080.75], [425.2330627441406, 33081572.0], [469.2228088378906, 27769668.0], [469.3463134765625, 527377.875]], "ms2_explained_intensity": 0.6228}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/273 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isolecanoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=C(C(=CC(=C2)O)C)C(=O)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "318.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718706", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "317.066806", "FORMULA": "C16H14O7", "INCHI": "InChI=1S/C16H14O7/c1-7-3-9(17)5-11(19)13(7)16(22)23-12-6-10(18)4-8(2)14(12)15(20)21/h3-6,17-19H,1-2H3,(H,20,21)", "INCHIAUX": "DANZDSKFOPOJCC-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][O][O]", "SPLASH": "splash10-014i-0900000000-0cd7297c81b887ea91c3"}, "peaks": [[50.15858459472656, 36808.08203125], [79.05538940429688, 1011160.3125], [81.03466796875, 1253830.25], [105.03463745117188, 1102702.75], [107.58003234863281, 48249.0390625], [123.04525756835938, 3297347.0], [149.00921630859375, 73603.5234375], [149.0245361328125, 1932576.75], [167.0350341796875, 19146622.0], [168.03892517089844, 62900.2265625], [231.27716064453125, 39961.66015625], [317.066650390625, 1349891.125], [317.1114807128906, 76929.4609375]], "ms2_explained_intensity": 0.9451}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/274 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isoleprapinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1O/C(C(O)=C1C2=C(OC)C=CC=C2)=C(C3=CC=CC=C3)/C(OC)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "352.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718707", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "351.086331", "FORMULA": "C20H16O6", "INCHI": "InChI=1S/C20H16O6/c1-24-14-11-7-6-10-13(14)16-17(21)18(26-20(16)23)15(19(22)25-2)12-8-4-3-5-9-12/h3-11,21H,1-2H3/b18-15+", "INCHIAUX": "YVZDLSXRGKPHAN-OBGWFSINSA-N", "SELFIES": "[O][=C][O][/C][Branch2][Ring1][Ring2][C][Branch1][C][O][=C][Ring1][=Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Branch1][Ring1][O][C][=O]", "SPLASH": "splash10-0udi-0259000000-664baf93de93a7a346ff"}, "peaks": [[53.52926254272461, 1058888.5], [54.31926345825195, 1079635.875], [67.2482681274414, 1094097.375], [70.95589447021484, 996023.4375], [80.66227722167969, 1121060.875], [101.03994750976562, 2397785.25], [117.03458404541016, 3657006.25], [125.04010009765625, 1989161.5], [130.53121948242188, 1062770.0], [132.0218048095703, 16570336.0], [147.0457763671875, 4211146.0], [160.01670837402344, 3497515.5], [191.7576446533203, 1185853.375], [191.82403564453125, 1031552.5], [205.06631469726562, 4010414.75], [231.08160400390625, 4520796.5], [233.06082153320312, 12893411.0], [244.25332641601562, 1151334.5], [263.0732727050781, 1687376.0], [264.07940673828125, 11338999.0], [279.102783203125, 30212874.0], [291.06878662109375, 2879996.25], [292.0737609863281, 2765124.0], [307.098388671875, 1141056.875], [351.087158203125, 114446968.0]], "ms2_explained_intensity": 0.4551}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/275 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isomegapicrolichenic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(CCCCCCC)=C2C(OC(C23C(CCCCCCCCC)=CC(C=C3OC)=O)=O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "526.293", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718708", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "525.284903", "FORMULA": "C31H42O7", "INCHI": "InChI=1S/C31H42O7/c1-4-6-8-10-11-13-14-16-21-18-22(32)19-26(37-3)31(21)28-23(17-15-12-9-7-5-2)27(29(34)35)24(33)20-25(28)38-30(31)36/h18-20,33H,4-17H2,1-3H3,(H,34,35)", "INCHIAUX": "MWTNRHSQPSOSSV-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][C][Branch2][Ring1][P][O][C][Branch2][Ring1][O][C][Ring1][Branch1][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][=C][C][Branch1][#Branch1][C][=C][Ring1][#C][O][C][=O][=O][=C][Ring2][Ring2][Branch1]", "SPLASH": "splash10-004i-0010190000-617e06d30a4a25b0be31"}, "peaks": [[91.36249542236328, 24758.484375], [148.8730010986328, 21184.21875], [161.02456665039062, 70584.09375], [182.0373992919922, 219290.921875], [185.02493286132812, 81352.21875], [195.045654296875, 30476.845703125], [196.05303955078125, 100571.890625], [197.06126403808594, 28678.994140625], [198.031982421875, 125728.8125], [199.03965759277344, 93576.9375], [209.0244598388672, 30870.423828125], [210.03260803222656, 70026.828125], [211.04067993164062, 54197.23046875], [211.07640075683594, 35063.7734375], [212.04782104492188, 65325.20703125], [213.05789184570312, 32701.033203125], [222.03317260742188, 33215.7890625], [223.04122924804688, 48979.93359375], [224.04783630371094, 138015.953125], [225.05633544921875, 121186.7421875], [226.0282745361328, 50697.1171875], [226.06411743164062, 39294.8828125], [237.05557250976562, 46634.14453125], [238.06387329101562, 270027.34375], [239.07171630859375, 75555.265625], [240.04322814941406, 51998.296875], [241.08824157714844, 39452.6484375], [281.15509033203125, 43729.8515625], [283.1346740722656, 42658.40625], [295.1711120605469, 33254.40625], [309.1499938964844, 29876.150390625], [311.165283203125, 73685.0390625], [322.1589050292969, 39920.0625], [323.1650695800781, 53298.109375], [324.1722717285156, 28007.595703125], [334.1935729980469, 24526.126953125], [338.1891784667969, 37169.28125], [343.407470703125, 24267.927734375], [422.28277587890625, 332893.78125], [423.28619384765625, 25167.05859375], [437.30780029296875, 60709.87109375], [466.2752990722656, 72314.9296875], [481.29595947265625, 1893508.125], [525.28564453125, 11474627.0], [526.2905883789062, 62897.8828125]], "ms2_explained_intensity": 0.2866}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/276 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isomerochlorophaeic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(O)C=C(CCC)C(C(O)=O)=C1O)C2=C(CCCCC)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "446.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718709", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "445.185714", "FORMULA": "C24H30O8", "INCHI": "InChI=1S/C24H30O8/c1-5-7-8-10-15-11-16(30-3)13-18(31-4)19(15)24(29)32-22-17(25)12-14(9-6-2)20(21(22)26)23(27)28/h11-13,25-26H,5-10H2,1-4H3,(H,27,28)", "INCHIAUX": "HZWHNZQWBYPDGW-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][Ring2][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][=N][O][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][O][C]", "SPLASH": "splash10-00kb-0900800000-3199f4c0ecfeb7206232"}, "peaks": [[51.505496978759766, 622838.375], [65.95171356201172, 568541.75], [78.70012664794922, 633282.0], [87.92039489746094, 588893.375], [93.03462982177734, 5263891.0], [107.01347351074219, 767533.375], [121.0657730102539, 2284472.25], [122.03105163574219, 552759.3125], [124.01652526855469, 1607652.75], [127.25170135498047, 524482.1875], [134.03775024414062, 663557.25], [135.92581176757812, 528373.25], [137.02456665039062, 10273879.0], [138.0323028564453, 33818180.0], [149.060546875, 1899340.25], [151.04043579101562, 697071.625], [162.104248046875, 674690.0625], [165.05532836914062, 971455.75], [166.063720703125, 12766886.0], [167.07139587402344, 79547128.0], [177.1284637451172, 802016.0625], [181.08702087402344, 5873560.0], [193.04995727539062, 1768264.375], [207.13955688476562, 1150286.0], [210.05323791503906, 7348900.5], [211.06158447265625, 5228608.0], [217.4969024658203, 636207.125], [225.29783630371094, 606169.125], [229.8351287841797, 519222.03125], [251.12913513183594, 1224134.125], [325.1805725097656, 1439243.25], [369.17034912109375, 2031979.5], [401.19549560546875, 2246172.5], [427.1761169433594, 948813.375], [445.18634033203125, 138621664.0], [446.185546875, 790097.0]], "ms2_explained_intensity": 0.5553}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/277 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isonorlobaridone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC2=C(C(O/C2=C\\CCC)=O)C(OC3=C(O)C=C(O)C=C3CCCCC)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "398.173", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718710", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "399.179769", "FORMULA": "C23H26O6", "INCHI": "InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)12-18(26)22(14)28-20-13-16(25)11-17-19(9-6-4-2)29-23(27)21(17)20/h9-13,24-26H,3-8H2,1-2H3/b19-9-", "INCHIAUX": "DVNGOUIKQAGPHI-OCKHKDLRSA-N", "SELFIES": "[O][C][=C][C][=C][Branch1][=N][C][Branch1][=Branch2][O][/C][Ring1][Branch1][=C][\\C][C][C][=O][C][Branch2][Ring1][Branch1][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][C][C][C][=C][Ring2][Ring1][N]", "SPLASH": "splash10-006t-2719000000-b3c52489dd7e4353a2af"}, "peaks": [[53.60376739501953, 1016370.3125], [54.85024642944336, 859922.1875], [67.05410766601562, 5240891.5], [68.24156188964844, 863122.375], [68.9970703125, 4784567.5], [69.0330810546875, 1141464.25], [69.06986236572266, 3549641.5], [79.05441284179688, 1644716.875], [81.03315734863281, 864719.75], [81.07005310058594, 1962912.0], [91.05428314208984, 1982870.5], [93.06958770751953, 1485843.875], [95.04906463623047, 4064020.25], [95.08538818359375, 7388418.0], [105.06986999511719, 1774415.875], [107.04957580566406, 1274578.75], [108.02044677734375, 1478288.25], [109.06477355957031, 1346293.25], [109.10120391845703, 3848413.0], [111.04418182373047, 2553150.25], [123.04407501220703, 28366078.0], [124.05182647705078, 24142884.0], [125.05944061279297, 1370716.875], [129.07005310058594, 1383708.125], [136.01576232910156, 2204392.0], [137.02316284179688, 2437077.25], [137.0603790283203, 1675460.625], [138.06756591796875, 4343258.5], [148.5902099609375, 1084592.0], [150.03196716308594, 1514828.375], [151.11183166503906, 2076300.75], [154.02659606933594, 1187827.375], [163.0387420654297, 3791222.25], [173.3379669189453, 901206.75], [175.0749053955078, 1573542.75], [178.02552795410156, 12078198.0], [179.10604858398438, 10621515.0], [180.1145477294922, 1121471.625], [191.03428649902344, 1824031.0], [192.0421142578125, 1321891.875], [203.07064819335938, 2632452.0], [219.065185546875, 2649927.75], [221.08094787597656, 12221987.0], [311.09136962890625, 2847335.5], [329.1017150878906, 3542344.5], [353.17828369140625, 820563.5625], [381.171875, 3148745.5], [399.1802673339844, 121854016.0]], "ms2_explained_intensity": 0.5807}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/278 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isonorobtusatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(C)=C(C(O)=O)C(O)=C1C)C2=C(C)C=C(O)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "332.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718711", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "331.082140", "FORMULA": "C17H16O7", "INCHI": "InChI=1S/C17H16O7/c1-7-4-10(18)6-11(19)13(7)17(23)24-12-5-8(2)14(16(21)22)15(20)9(12)3/h4-6,18-20H,1-3H3,(H,21,22)", "INCHIAUX": "PHRVMXJRNDCKTH-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]", "SPLASH": "splash10-001i-0900000000-ac863fd0af04e1d88b0f"}, "peaks": [[55.0189208984375, 6398225.5], [62.6450080871582, 1334749.375], [63.553321838378906, 1404447.875], [77.8556137084961, 1341655.25], [81.03485107421875, 4604158.5], [89.8287353515625, 1190458.375], [93.0709228515625, 12096496.0], [93.13288116455078, 1407784.25], [95.05020141601562, 2119861.0], [105.03488159179688, 16036417.0], [106.03846740722656, 1363254.625], [119.05033111572266, 13881371.0], [123.04540252685547, 5322226.0], [137.04676818847656, 1345116.625], [137.0501251220703, 845972.1875], [137.0608367919922, 53273848.0], [149.0244598388672, 34856372.0], [163.04017639160156, 22586316.0], [167.0352020263672, 43662612.0], [181.05072021484375, 312652416.0], [232.626708984375, 1543245.375], [247.7096710205078, 1762069.0], [331.0826416015625, 40845600.0]], "ms2_explained_intensity": 0.9088}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/279 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isonorpannarin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(O)C(C([H])=O)=C2OC(C(C)=C(Cl)C(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "348.04", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718712", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "347.032257", "FORMULA": "C17H13ClO6", "INCHI": "InChI=1S/C17H13ClO6/c1-6-4-10(20)9(5-19)16-11(6)17(22)24-15-8(3)13(21)12(18)7(2)14(15)23-16/h4-5,20-21H,1-3H3", "INCHIAUX": "OAWQKJSNONIKCB-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Ring1][O][O][C][Branch1][#C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][Branch2]", "SPLASH": "splash10-0002-1039000000-5e163409bf6a197718bf"}, "peaks": [[58.878440856933594, 630963.9375], [68.99820709228516, 7204763.0], [72.58577728271484, 602724.375], [79.5842514038086, 689327.9375], [105.03437805175781, 1291613.5], [106.13273620605469, 598069.0625], [110.82254791259766, 618215.4375], [111.1723861694336, 578977.8125], [137.29258728027344, 591808.375], [149.02439880371094, 865176.375], [177.01974487304688, 754605.1875], [187.03958129882812, 642047.5], [196.05381774902344, 945784.4375], [211.07725524902344, 1399497.5], [227.0717315673828, 2085831.25], [229.45083618164062, 670242.0], [239.07150268554688, 3800922.25], [255.06756591796875, 3641895.5], [267.066650390625, 12370619.0], [277.0273742675781, 2970507.0], [283.0613098144531, 5849151.0], [296.03265380859375, 746196.3125], [302.7103271484375, 712456.75], [303.0433654785156, 2377933.0], [311.0568542480469, 11824047.0], [319.0354919433594, 1033376.75], [347.0326843261719, 61349816.0]], "ms2_explained_intensity": 0.4715}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/280 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isonotatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(OC)C=C2OC(C(C)=C(C(O)=O)C(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "344.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718713", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "343.081852", "FORMULA": "C18H16O7", "INCHI": "InChI=1S/C18H16O7/c1-7-5-10(23-4)6-11-12(7)18(22)25-16-9(3)14(19)13(17(20)21)8(2)15(16)24-11/h5-6,19H,1-4H3,(H,20,21)", "INCHIAUX": "JEHYJJDRGTXSGX-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C][Branch2][Ring1][Ring1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][Branch2]", "SPLASH": "splash10-0006-0289000000-9a6bea554d87c7261321"}, "peaks": [[94.60646057128906, 915272.0], [105.03499603271484, 910062.0], [107.05052185058594, 3032112.5], [120.8106689453125, 910273.625], [122.03760528564453, 3729415.5], [135.04515075683594, 15231729.0], [135.0569305419922, 1613002.625], [137.06089782714844, 7616415.0], [164.91871643066406, 886991.8125], [174.23402404785156, 1110101.5], [181.0658721923828, 3505497.25], [187.04002380371094, 1411875.5], [196.0525360107422, 1008420.0625], [197.0607452392578, 7425313.0], [211.07615661621094, 8035202.5], [225.05592346191406, 39972308.0], [239.07118225097656, 5844586.0], [240.07948303222656, 35078516.0], [243.06753540039062, 2893580.25], [255.06863403320312, 2240015.75], [255.10284423828125, 43952548.0], [264.1719970703125, 1067318.875], [299.0924377441406, 10368885.0], [343.0821533203125, 167138816.0], [358.32080078125, 975907.875]], "ms2_explained_intensity": 0.524}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/281 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isoobtusatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(C)=C(C(O)=O)C(O)=C1C)C2=C(C)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "346.105", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718714", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "345.097051", "FORMULA": "C18H18O7", "INCHI": "InChI=1S/C18H18O7/c1-8-5-11(24-4)7-12(19)14(8)18(23)25-13-6-9(2)15(17(21)22)16(20)10(13)3/h5-7,19-20H,1-4H3,(H,21,22)", "INCHIAUX": "FVYOPZXVFTVTDA-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O]", "SPLASH": "splash10-001j-0902000000-3fc29017baa3e2b89ae2"}, "peaks": [[55.018951416015625, 6209767.0], [77.03968811035156, 3225568.5], [81.03466033935547, 5263382.0], [93.07099151611328, 16200148.0], [95.05026245117188, 4229319.5], [102.71929931640625, 1165243.25], [119.05034637451172, 61015224.0], [122.03752136230469, 2945279.5], [123.24921417236328, 1126254.125], [137.06080627441406, 88066824.0], [163.0401611328125, 155406832.0], [181.05064392089844, 409871232.0], [182.05372619628906, 1308393.5], [257.1203308105469, 2332965.5], [345.09765625, 221613616.0]], "ms2_explained_intensity": 0.7702}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/282 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isopatagonic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(C)=C(C(O)=O)C(O)=C1)C2=C(CC(CCCCCCC)=O)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "458.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718715", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.184923", "FORMULA": "C25H30O8", "INCHI": "InChI=1S/C25H30O8/c1-4-5-6-7-8-9-17(26)11-16-12-18(32-3)13-21(28)23(16)25(31)33-19-10-15(2)22(24(29)30)20(27)14-19/h10,12-14,27-28H,4-9,11H2,1-3H3,(H,29,30)", "INCHIAUX": "JUIOTWRVPCTDBX-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][C][=C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][O]", "SPLASH": "splash10-0aos-0900300000-a06762620dd60ceea238"}, "peaks": [[50.579078674316406, 498767.0625], [52.70995330810547, 549834.5625], [55.34830856323242, 510009.0], [75.63707733154297, 531379.125], [79.05532836914062, 1931057.125], [81.03457641601562, 1484643.625], [88.3878173828125, 489645.90625], [89.74082946777344, 548393.5625], [105.03456115722656, 14247921.0], [123.04533386230469, 6198208.5], [149.02455139160156, 27310950.0], [167.03509521484375, 35151340.0], [227.07167053222656, 748369.4375], [243.10250854492188, 960476.3125], [270.6325378417969, 580005.625], [289.1453857421875, 1165690.5], [343.7960510253906, 501524.5625], [369.20733642578125, 849128.375], [457.1861572265625, 35054012.0]], "ms2_explained_intensity": 0.6964}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/283 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isopseudocyphellarin A", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C(C(=C1C(=O)OC)O)C)OC(=O)C2=C(C(=C(C(=C2C)C=O)O)C)O)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "402.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718716", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "401.123318", "FORMULA": "C21H22O8", "INCHI": "InChI=1S/C21H22O8/c1-8-9(2)19(12(5)18(25)14(8)20(26)28-6)29-21(27)15-10(3)13(7-22)16(23)11(4)17(15)24/h7,23-25H,1-6H3", "INCHIAUX": "MUKMJPYYNNZPRS-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Branch1][C][C][=Branch2][Ring1][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][O][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=O][O][C][O][C]", "SPLASH": "splash10-002f-0900000000-75ce1b4567aabce6cf62"}, "peaks": [[55.01893997192383, 2809246.25], [65.00338745117188, 1021157.0625], [67.01862335205078, 240253.375], [67.2952651977539, 168310.21875], [67.48406219482422, 171590.671875], [68.99851989746094, 878139.5625], [69.00244903564453, 156052.9375], [71.24964141845703, 169117.40625], [77.03970336914062, 184163.640625], [79.01898193359375, 678079.875], [91.05521392822266, 417070.84375], [105.03467559814453, 1305576.875], [105.07086944580078, 276884.40625], [107.01411437988281, 761674.6875], [119.05042266845703, 1622586.125], [133.0659942626953, 13203748.0], [147.0452423095703, 3390646.5], [163.03961181640625, 410120.625], [177.05577087402344, 25739174.0], [191.03504943847656, 29237962.0], [195.06619262695312, 289724.9375], [209.0820770263672, 4713806.5], [280.56500244140625, 169989.71875], [290.75982666015625, 196295.75], [401.1229553222656, 2678812.0]], "ms2_explained_intensity": 0.9592}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/284 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isorangiformic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCCC[C@@H]([C@H](CC(=O)O)C(=O)OC)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "386.267", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718717", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "385.258803", "FORMULA": "C21H38O6", "INCHI": "InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20(24)25)18(16-19(22)23)21(26)27-2/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1", "INCHIAUX": "MZWQZYDNVSKPPF-ROUUACIJSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][S][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udi-0039000000-8a0fa3bff75ca1a06268"}, "peaks": [[56.286346435546875, 6691.31884765625], [56.92406463623047, 6254.0263671875], [58.91392517089844, 6438.00927734375], [59.01385498046875, 80400.3203125], [59.01707458496094, 8019.62646484375], [62.70317459106445, 6850.29638671875], [63.404518127441406, 7031.50146484375], [71.01394653320312, 58296.1015625], [71.05055236816406, 8078.97802734375], [78.71631622314453, 6232.27587890625], [83.0257339477539, 6744.31298828125], [83.05022430419922, 11592.2763671875], [97.06612396240234, 6444.07177734375], [220.42428588867188, 7139.28466796875], [252.08995056152344, 6244.04443359375], [255.2331085205078, 41286.37890625], [265.2536926269531, 735671.1875], [267.2348937988281, 15850.85546875], [293.2123107910156, 113858.8671875], [308.89581298828125, 7283.89111328125], [309.2436828613281, 83136.2109375], [311.2225341796875, 9746.833984375], [353.2329406738281, 1582068.875], [385.2592468261719, 463616.65625], [404.646728515625, 6297.609375]], "ms2_explained_intensity": 0.8345}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/285 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isoschizopeltic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C2=C(OC)C=C(C)C(C(OC)=O)=C2O3)C3=CC(OC)=C1C(O)=O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "358.105", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718718", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.112346", "FORMULA": "C19H18O7", "INCHI": "InChI=1S/C19H18O7/c1-8-6-10(23-3)16-14-9(2)15(18(20)21)11(24-4)7-12(14)26-17(16)13(8)19(22)25-5/h6-7H,1-5H3,(H,20,21)", "INCHIAUX": "IGHSONVVSAGQIS-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Ring1][=N][O][C][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][O][=O]", "SPLASH": "splash10-0006-0029000000-966abbf20ba5afb0f63b"}, "peaks": [[62.73637390136719, 1142110.25], [72.64505004882812, 1411123.0], [84.94857025146484, 1152083.75], [152.06080627441406, 1606037.375], [153.06930541992188, 1708738.375], [155.04864501953125, 1393675.75], [165.06988525390625, 1882480.75], [167.08505249023438, 1365664.125], [181.0640106201172, 3635115.75], [182.07138061523438, 3726658.75], [183.07884216308594, 1815440.5], [193.0635223388672, 4134553.0], [195.04437255859375, 1585330.75], [195.079345703125, 4597895.5], [197.05950927734375, 2258393.25], [208.05081176757812, 3252554.0], [209.05783081054688, 3098598.0], [210.06689453125, 9328177.0], [211.0748291015625, 4518517.0], [212.0469207763672, 1768967.5], [223.04010009765625, 1699197.625], [225.0530548095703, 4401610.5], [237.05563354492188, 6638433.0], [238.061767578125, 8063846.5], [239.07054138183594, 6112100.5], [241.0836944580078, 1224898.375], [251.03451538085938, 7638931.0], [255.06539916992188, 3261417.5], [256.1094055175781, 1812250.25], [266.056396484375, 7745916.0], [267.0644226074219, 2394470.0], [268.0722961425781, 3488955.25], [269.043701171875, 8942464.0], [269.0794982910156, 2762450.0], [279.0289306640625, 2803467.0], [283.0592041015625, 4975369.0], [283.0940856933594, 3035850.5], [284.0669860839844, 1612848.5], [297.0750732421875, 2381775.0], [298.08355712890625, 2277311.5], [299.09173583984375, 1771980.625], [311.0546569824219, 6906761.0], [326.07861328125, 7983388.0], [327.0865478515625, 40748848.0], [341.10205078125, 249776016.0], [359.11279296875, 80195584.0]], "ms2_explained_intensity": 0.8405}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/286 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isosphaeric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC(CCCCCCC)=C1C(OC2=CC(O)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718719", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.175696", "FORMULA": "C23H28O7", "INCHI": "InChI=1S/C23H28O7/c1-4-5-6-7-8-9-15-11-16(29-3)12-19(25)21(15)23(28)30-17-10-14(2)20(22(26)27)18(24)13-17/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)", "INCHIAUX": "OYEWMEUDOVKFPP-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring1][#C][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O]", "SPLASH": "splash10-014i-0900200000-bcc978fb1552a67f614b"}, "peaks": [[69.86089324951172, 118715.5859375], [79.0553207397461, 880448.0625], [81.03467559814453, 1173642.75], [84.38541412353516, 120236.2421875], [99.9720687866211, 130790.6015625], [105.03472900390625, 5606039.0], [122.03761291503906, 261137.28125], [123.04534149169922, 2834665.25], [149.02455139160156, 11268062.0], [151.72055053710938, 136715.78125], [167.0350799560547, 14420810.0], [296.1982727050781, 133523.78125], [327.1972351074219, 219920.5625], [415.1760559082031, 10322354.0]], "ms2_explained_intensity": 0.7698}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/287 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Isovicanicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(OC)C(C)=C2OC(C(C)=C(Cl)C(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "382.038", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718720", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "381.029602", "FORMULA": "C18H16Cl2O5", "INCHI": "InChI=1S/C18H16Cl2O5/c1-6-10-14(9(4)15(23-5)12(6)20)24-16-7(2)11(19)13(21)8(3)17(16)25-18(10)22/h21H,1-5H3", "INCHIAUX": "TYZCIISDGILCAE-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][O][O][C][Branch1][#C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][Branch2]", "SPLASH": "splash10-001j-0019000000-6b3a9130d7b13ae979c5"}, "peaks": [[55.038330078125, 126175.8984375], [67.56786346435547, 128625.28125], [71.85301208496094, 146514.046875], [76.8939437866211, 127646.5390625], [78.84140014648438, 142201.0], [95.0138931274414, 262967.03125], [99.3974838256836, 129035.1484375], [154.2323760986328, 138639.328125], [178.01901245117188, 200546.0], [181.06629943847656, 224499.0625], [183.62973022460938, 140064.0], [184.0528564453125, 166486.296875], [195.04579162597656, 248365.609375], [209.0603790283203, 562581.4375], [220.02920532226562, 498912.53125], [221.06080627441406, 198906.96875], [231.02340698242188, 738815.125], [234.0084991455078, 455798.34375], [235.0160675048828, 219809.828125], [237.0544891357422, 212460.1875], [243.0204620361328, 147048.21875], [245.03761291503906, 387604.15625], [247.01634216308594, 167530.40625], [248.02493286132812, 339847.75], [257.03717041015625, 466308.3125], [266.2802734375, 148098.6875], [273.03253173828125, 1450727.0], [274.03955078125, 415258.9375], [276.0198669433594, 749292.125], [286.04071044921875, 787024.6875], [291.0423278808594, 815932.625], [301.029052734375, 223992.703125], [302.0358581542969, 739810.1875], [315.0049743652344, 260519.34375], [322.0164794921875, 189491.484375], [329.0204162597656, 303445.875], [330.0302734375, 5012825.5], [337.03680419921875, 201138.265625], [345.0531921386719, 24561494.0], [381.0298767089844, 21015988.0], [381.1583251953125, 200937.1875]], "ms2_explained_intensity": 0.6442}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/289 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Lasallic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=C(C=C(C(=C3O)C(=O)O)C)O)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "484.101", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718721", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "483.092372", "FORMULA": "C24H20O11", "INCHI": "InChI=1S/C24H20O11/c1-9-4-12(25)7-14(26)17(9)23(32)34-13-5-10(2)18(15(27)8-13)24(33)35-21-16(28)6-11(3)19(20(21)29)22(30)31/h4-8,25-29H,1-3H3,(H,30,31)", "INCHIAUX": "KAFPHZZQRJCPMP-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][N][=C][C][=Branch2][Branch1][=Branch1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][C][C][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][O][O][O][O]", "SPLASH": "splash10-014i-0903000000-0612aca347723119475b"}, "peaks": [[62.89737319946289, 1526133.75], [72.09954833984375, 1320860.375], [77.2693862915039, 1287290.125], [79.05535125732422, 9727299.0], [81.03459167480469, 10880463.0], [86.6478500366211, 1411985.75], [93.03460693359375, 5288022.5], [95.05076599121094, 1444953.25], [105.0347900390625, 9192943.0], [109.03034210205078, 2127631.0], [113.0141830444336, 1342660.5], [121.0299301147461, 9968018.0], [123.04523468017578, 47754964.0], [124.01690673828125, 1590115.375], [137.02455139160156, 13809874.0], [139.04042053222656, 8778481.0], [149.0247039794922, 16420423.0], [165.01937866210938, 32968620.0], [167.03506469726562, 204676288.0], [183.03001403808594, 56349732.0], [262.69879150390625, 1266607.375], [315.0487976074219, 1462802.125], [317.06683349609375, 145197248.0], [333.062255859375, 11035121.0], [483.0933837890625, 39895964.0]], "ms2_explained_intensity": 0.9245}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/290 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Lecanoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "318.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718722", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "317.066246", "FORMULA": "C16H14O7", "INCHI": "InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)", "INCHIAUX": "HEMSJKZDHNSSEW-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][O][O]", "SPLASH": "splash10-014i-0900000000-3b6250baa192e80309bb"}, "peaks": [[51.282386779785156, 1051736.25], [58.45880126953125, 1016845.9375], [66.59683990478516, 1047548.0], [68.22403717041016, 1191262.875], [68.95030975341797, 1445077.875], [72.51367950439453, 1161487.0], [77.54817199707031, 1081169.0], [79.05542755126953, 27187614.0], [81.03469848632812, 26719182.0], [97.95524597167969, 1093042.875], [100.63375854492188, 1104200.125], [105.03461456298828, 27202078.0], [123.0452651977539, 79130616.0], [149.0093536376953, 1612602.75], [149.02450561523438, 43042444.0], [167.03504943847656, 421144512.0], [192.88739013671875, 1156987.125], [270.6595458984375, 1196082.25], [288.2279357910156, 1168539.25], [292.0522155761719, 1249154.625], [317.0668029785156, 37398732.0], [317.1114501953125, 2250891.5]], "ms2_explained_intensity": 0.9198}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/291 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Lecideoidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C=C2OC(C(C)=C(C(OC)=O)C(O)=C3Cl)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "397.996", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718723", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "396.988312", "FORMULA": "C17H12Cl2O7", "INCHI": "InChI=1S/C17H12Cl2O7/c1-5-9-8(4-7(20)11(5)18)25-14-6(2)10(16(22)24-3)13(21)12(19)15(14)26-17(9)23/h4,20-21H,1-3H3", "INCHIAUX": "WHFFTLHZVRQSLW-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][C][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][Cl][=C][Ring1][Ring1][O][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-006t-0029000000-7af170893603a1e611fc"}, "peaks": [[53.06435012817383, 236299.59375], [57.2626838684082, 182647.28125], [60.321048736572266, 165024.9375], [122.00999450683594, 161518.203125], [132.166748046875, 179363.5625], [146.79910278320312, 161373.5], [194.50999450683594, 195680.21875], [218.1834716796875, 166172.28125], [235.0154266357422, 174624.8125], [257.0008239746094, 601866.375], [263.0118408203125, 1734664.0], [272.998291015625, 211332.5], [276.9835205078125, 364413.84375], [284.9970703125, 316571.59375], [292.9775695800781, 517474.9375], [293.020263671875, 185844.890625], [300.9919128417969, 329847.0], [305.02154541015625, 304629.75], [317.0226745605469, 260726.578125], [320.9728088378906, 6471374.5], [328.98687744140625, 376032.375], [333.0189514160156, 476920.34375], [361.0097351074219, 356416.25], [364.96368408203125, 905684.9375], [396.9884338378906, 9110783.0]], "ms2_explained_intensity": 0.5627}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/292 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Leoidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3C)C(=O)OC)O)C)OC2=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "412.012", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718724", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "411.003357", "FORMULA": "C18H14Cl2O7", "INCHI": "InChI=1S/C18H14Cl2O7/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24/h21-22H,1-4H3", "INCHIAUX": "RCLFRVZNHRFQGE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][Cl][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][C][O][C][Ring2][Ring1][Branch2][=O]", "SPLASH": "splash10-03e9-0039700000-64e91b93657e646a7ce2"}, "peaks": [[76.05675506591797, 267931.15625], [92.97737121582031, 265926.34375], [179.04891967773438, 314333.28125], [242.96353149414062, 540202.875], [263.97772216796875, 289789.21875], [268.978271484375, 464303.625], [276.98272705078125, 410389.5], [296.9740295410156, 1954640.875], [306.9896240234375, 698003.8125], [334.9886474609375, 8379235.5], [378.97760009765625, 1087100.625], [411.0041809082031, 8734727.0]], "ms2_explained_intensity": 0.5916}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/293 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Leprapinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC1=CC=CC=C1/C(=C\\2/C(=C(C(=O)O2)C3=CC=CC=C3)O)/C(=O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "352.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718725", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "351.086370", "FORMULA": "C20H16O6", "INCHI": "InChI=1S/C20H16O6/c1-24-14-11-7-6-10-13(14)16(19(22)25-2)18-17(21)15(20(23)26-18)12-8-4-3-5-9-12/h3-11,21H,1-2H3/b18-16+", "INCHIAUX": "IWYVMUDIEOXASM-FBMGVBCBSA-N", "SELFIES": "[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch2][Ring1][=Branch2][=C][/C][=Branch2][Ring1][Ring1][=C][Branch1][Branch2][C][=Branch1][C][=O][O][\\-Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][/C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-0udi-0249000000-1ec12c161dac7804c7b4"}, "peaks": [[90.16249084472656, 1095212.0], [101.03972625732422, 4736898.5], [117.03471374511719, 17627958.0], [117.2529296875, 1100731.0], [125.03987884521484, 1829352.375], [132.0216522216797, 14206626.0], [147.0458984375, 1846109.875], [191.0355682373047, 6587487.0], [193.06556701660156, 5541560.5], [205.0660858154297, 4454816.0], [217.06517028808594, 3180789.0], [219.080810546875, 1396306.625], [231.08262634277344, 6271830.5], [233.06106567382812, 24106740.0], [234.06988525390625, 1657095.25], [235.07679748535156, 2578546.75], [247.07742309570312, 1523114.375], [261.0548400878906, 2293230.0], [263.07293701171875, 3763450.0], [264.0788879394531, 13635158.0], [279.102783203125, 28471514.0], [291.06634521484375, 7429164.5], [292.0745544433594, 10390014.0], [307.0977783203125, 9776017.0], [342.5042419433594, 1205309.0], [351.0870056152344, 222503936.0]], "ms2_explained_intensity": 0.4341}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/295 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Leprolomin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C(C=C1OC)OC2=C(C(=C(C(=C2O)C)OC)C(=O)C)O)C(=O)C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "390.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718727", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "389.123128", "FORMULA": "C20H22O8", "INCHI": "InChI=1S/C20H22O8/c1-8-12(26-5)7-13(14(10(3)21)16(8)23)28-20-17(24)9(2)19(27-6)15(11(4)22)18(20)25/h7,23-25H,1-6H3", "INCHIAUX": "QNCHFYWKVGDPCD-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Ring2][#C][C][=Branch2][Ring2][=Branch1][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O]", "SPLASH": "splash10-000i-0309000000-0f0654c09cceaaae784c"}, "peaks": [[79.01911926269531, 1642607.875], [79.3228759765625, 1443985.125], [90.56782531738281, 930286.6875], [123.0450668334961, 1248451.5], [125.02423858642578, 2625144.25], [133.2548065185547, 1094319.875], [151.00442504882812, 2296398.75], [151.0403594970703, 3677401.25], [153.01979064941406, 2484382.75], [167.0352783203125, 14350252.0], [178.0270538330078, 1441935.625], [179.03504943847656, 4799859.0], [180.04159545898438, 1389522.5], [193.05078125, 11061613.0], [194.05801391601562, 3013390.5], [195.0304412841797, 5522911.5], [195.0668182373047, 1514810.75], [220.0374298095703, 2526900.0], [221.04505920410156, 2642876.75], [290.0784912109375, 1586884.625], [290.9483642578125, 1054963.625], [305.10455322265625, 6475230.5], [332.0897216796875, 16500645.0], [347.11328125, 18458248.0], [356.0889587402344, 2982849.5], [357.1002197265625, 1381888.375], [374.101318359375, 21578426.0], [389.12420654296875, 63063772.0]], "ms2_explained_intensity": 0.66}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/297 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Lichesterinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCCC1C(=C(C(=O)O1)C)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "324.23", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718728", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "323.222305", "FORMULA": "C19H32O4", "INCHI": "InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)", "INCHIAUX": "SLQVVNFTCYVCPB-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-0029000000-9128a744644244e702f3"}, "peaks": [[103.30215454101562, 156913.15625], [279.233154296875, 2482782.0], [323.22265625, 8517621.0]], "ms2_explained_intensity": 0.2225}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/298 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Lichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "286.084", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718729", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "287.091030", "FORMULA": "C16H14O5", "INCHI": "InChI=1S/C16H14O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,17H,1-3H3", "INCHIAUX": "QDLAGTHXVHQKRE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring1][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C][O][O][C]", "SPLASH": "splash10-000i-0090000000-597c5b44502389851e0b"}, "peaks": [[56.36650466918945, 634761.1875], [74.99853515625, 657074.5625], [104.39318084716797, 579907.625], [130.29205322265625, 725093.3125], [215.07089233398438, 675693.4375], [226.0619354248047, 3240424.25], [227.06956481933594, 755918.4375], [229.04917907714844, 694714.625], [243.06546020507812, 14972618.0], [244.07293701171875, 15518905.0], [272.06781005859375, 2730186.25], [287.0914611816406, 166077600.0], [301.23968505859375, 675218.375]], "ms2_explained_intensity": 0.1856}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/299 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Lividic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC2=C1OC3=C(C(=CC(=C3O)OC)CC(=O)CCCCC)C(=O)O2)O)C(=O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "500.205", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718730", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "501.211230", "FORMULA": "C27H32O9", "INCHI": "InChI=1S/C27H32O9/c1-4-6-8-10-16(28)12-15-13-19(34-3)23(30)25-21(15)27(33)35-20-14-18(29)22(26(31)32)17(24(20)36-25)11-9-7-5-2/h13-14,29-30H,4-12H2,1-3H3,(H,31,32)", "INCHIAUX": "YFNNJORBJZUGCV-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring2][O][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Branch2][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0udl-0021960000-9283b3ad09cd244221dd"}, "peaks": [[71.0855712890625, 625410.875], [89.3750228881836, 182086.03125], [96.08625793457031, 229893.359375], [105.0609359741211, 186742.859375], [134.0361328125, 250926.53125], [151.03916931152344, 274556.9375], [177.0915069580078, 498116.21875], [179.03407287597656, 246220.765625], [181.049072265625, 245310.421875], [193.0500946044922, 318915.1875], [197.05966186523438, 239271.375], [217.0493927001953, 468966.34375], [218.0569610595703, 372266.3125], [233.0809783935547, 816699.8125], [243.0299072265625, 279588.90625], [243.06253051757812, 219510.609375], [257.0799560546875, 553136.3125], [258.0528564453125, 923550.375], [271.0618896484375, 423754.53125], [271.0963134765625, 1404200.375], [272.0308837890625, 538591.9375], [277.10552978515625, 977769.625], [285.0400085449219, 558295.8125], [285.0762023925781, 406104.3125], [287.05535888671875, 409459.125], [301.0697021484375, 263352.5], [331.15557861328125, 877204.625], [341.1371765136719, 299862.21875], [342.110595703125, 272836.8125], [359.15338134765625, 272118.6875], [363.9454345703125, 210515.015625], [387.1439208984375, 1719557.0], [387.21630859375, 759561.625], [413.1234436035156, 4508288.0], [415.2116394042969, 1833466.0], [431.1339416503906, 496642.75], [441.19110107421875, 18834598.0], [457.2225036621094, 3181967.0], [483.2018737792969, 5766303.0], [483.26922607421875, 131060.2109375], [501.2122497558594, 25935506.0]], "ms2_explained_intensity": 0.6446}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/300 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Lobaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)OC)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "456.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718731", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "455.170057", "FORMULA": "C25H28O8", "INCHI": "InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)", "INCHIAUX": "JHEWMLHQNRHTQX-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][#Branch2][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=Branch1][C][=O][C][C][C][C][O][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0034900000-17cda0c66c5bf443fd8e"}, "peaks": [[80.07823181152344, 331667.90625], [123.56837463378906, 326203.75], [133.10203552246094, 1009208.625], [152.19448852539062, 329322.96875], [161.0247802734375, 484976.0625], [173.7465057373047, 390477.71875], [183.04531860351562, 515626.0], [196.01702880859375, 1596110.5], [210.0323944091797, 938688.125], [211.04006958007812, 537082.5], [224.04934692382812, 610144.5], [225.05506896972656, 372661.8125], [237.0557861328125, 663291.3125], [252.04209899902344, 420163.75], [253.055908203125, 474454.53125], [253.08641052246094, 603750.125], [255.03086853027344, 1143270.625], [257.0818786621094, 685302.3125], [267.1039123535156, 895307.9375], [281.0821533203125, 7676987.5], [281.1173095703125, 381010.53125], [295.09649658203125, 1834280.5], [296.10479736328125, 1860832.875], [308.10528564453125, 400149.40625], [309.1135559082031, 2262341.75], [310.1222839355469, 731193.5], [311.0901794433594, 431566.75], [339.1977233886719, 354357.71875], [343.1910400390625, 546450.8125], [352.1678161621094, 6943084.0], [354.1479187011719, 368064.34375], [367.1915588378906, 10056486.0], [369.1694030761719, 3273232.75], [411.1815490722656, 4344920.5], [413.6669921875, 340315.625], [455.17108154296875, 44258284.0]], "ms2_explained_intensity": 0.5279}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/301 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Loxodellic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCC)=O)=CC(OC)=C1)C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.163", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718732", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.154664", "FORMULA": "C23H26O8", "INCHI": "InChI=1S/C23H26O8/c1-4-6-13-9-17(12-18(25)20(13)22(27)28)31-23(29)21-14(8-15(24)7-5-2)10-16(30-3)11-19(21)26/h9-12,25-26H,4-8H2,1-3H3,(H,27,28)", "INCHIAUX": "AWAOOWRLQZUOBX-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][=O]", "SPLASH": "splash10-004j-1900300000-1a1412ce2ade325fbae8"}, "peaks": [[50.67878723144531, 1421839.5], [63.02406692504883, 2377416.0], [81.03487396240234, 2615076.25], [86.03837585449219, 1365997.75], [88.09407806396484, 1409746.5], [91.0190200805664, 30571706.0], [91.54002380371094, 1378392.375], [99.64730072021484, 1485915.25], [107.08676147460938, 5323803.5], [109.0580825805664, 1372428.5], [109.06578063964844, 6655104.0], [122.03739929199219, 1900201.25], [131.05038452148438, 3609056.25], [133.06602478027344, 24448418.0], [151.0765380859375, 21919446.0], [177.0558319091797, 96034104.0], [195.06640625, 117185784.0], [201.51223754882812, 1424985.375], [233.08216857910156, 1762363.125], [255.10284423828125, 3819744.25], [271.13299560546875, 2043961.75], [341.1736145019531, 2710185.5], [362.8763427734375, 1330107.0], [403.6411437988281, 1367788.625], [429.15533447265625, 110011728.0]], "ms2_explained_intensity": 0.7249}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/303 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Loxodin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)O)O)C(=O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "456.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718733", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.184688", "FORMULA": "C25H28O8", "INCHI": "InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(29)31-3)18(28)13-20-23(15)32-19-12-14(26)11-16(17(27)10-7-5-2)22(19)25(30)33-20/h11-13,26,28H,4-10H2,1-3H3", "INCHIAUX": "KDGYIQJGCXRCIL-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=Branch1][C][=O][C][C][C][C][O][O][C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-0a4i-0003900000-73f6c3d0c5ab9f5eccec"}, "peaks": [[57.07001876831055, 2684721.5], [61.848995208740234, 841496.25], [67.05411529541016, 976324.8125], [91.05421447753906, 2213734.5], [102.75703430175781, 731991.4375], [159.07984924316406, 1211388.125], [169.3838348388672, 774010.1875], [187.0746307373047, 1352972.125], [213.0546875, 1217625.625], [228.1426239013672, 1093412.0], [237.05638122558594, 870207.25], [237.08860778808594, 857653.8125], [238.06381225585938, 1368744.125], [266.0570373535156, 1017296.9375], [297.1119079589844, 1641844.0], [355.0822448730469, 3196362.25], [357.1697082519531, 7100364.0], [365.1363830566406, 1533614.625], [367.819091796875, 850721.9375], [381.1705322265625, 2338518.25], [383.1494140625, 34088528.0], [383.2115173339844, 1668563.75], [407.14923095703125, 28473008.0], [425.15948486328125, 7572202.0], [439.17279052734375, 4657675.0], [444.30810546875, 866027.5625], [457.18572998046875, 91572744.0]], "ms2_explained_intensity": 0.5105}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/305 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Lusitanic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C(=O)OC)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718734", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.067017", "FORMULA": "C20H16O10", "INCHI": "InChI=1S/C20H16O10/c1-6-5-8(26-3)10(17(22)27-4)15-9(6)18(23)29-14-7(2)13(21)11-12(16(14)28-15)20(25)30-19(11)24/h5,20-21,25H,1-4H3", "INCHIAUX": "MQDDEDPDQWWJHK-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][S][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][O][C][O][C]", "SPLASH": "splash10-014i-0294700000-d452ddc3ee3ef978f49e"}, "peaks": [[55.68362808227539, 76087.890625], [56.43464660644531, 74173.71875], [72.49063873291016, 58749.28515625], [79.85342407226562, 51934.53125], [118.9609375, 71805.8125], [130.688720703125, 70613.1484375], [149.024658203125, 75250.8828125], [167.05064392089844, 74777.3125], [168.05783081054688, 139641.84375], [169.0656280517578, 310594.625], [179.05157470703125, 90979.3984375], [180.05857849121094, 108910.5703125], [181.03089904785156, 71443.921875], [181.0666046142578, 150275.15625], [182.03761291503906, 92984.5546875], [187.07774353027344, 68739.3515625], [195.04507446289062, 164535.671875], [196.05308532714844, 229426.25], [197.060546875, 325684.875], [198.0688934326172, 122974.359375], [200.8887176513672, 74192.6953125], [209.02407836914062, 459440.8125], [209.06175231933594, 87121.1953125], [210.0687713623047, 71629.203125], [211.04095458984375, 135772.59375], [223.03990173339844, 142310.46875], [224.04794311523438, 150376.078125], [225.0554962158203, 326935.09375], [236.04806518554688, 242732.78125], [237.01953125, 174226.765625], [237.05593872070312, 168934.796875], [239.0718994140625, 109666.96875], [240.08119201660156, 85877.9296875], [251.0352783203125, 160315.46875], [252.04315185546875, 192520.796875], [253.0499725341797, 141828.34375], [255.06590270996094, 132843.53125], [265.0141296386719, 1482760.375], [267.0673522949219, 142453.78125], [268.07470703125, 300021.53125], [269.04583740234375, 67590.75], [280.0369873046875, 723756.375], [283.06072998046875, 241353.734375], [284.068359375, 633730.8125], [295.06158447265625, 295069.71875], [297.0394592285156, 139459.46875], [299.0923156738281, 216469.84375], [312.063720703125, 1343140.75], [327.0876159667969, 910489.25], [371.0766296386719, 1663083.0], [415.0667724609375, 6069546.0]], "ms2_explained_intensity": 0.6645}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/306 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Malonprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(O)C(C([H])=O)=C2OC(C(C)=C(C(O)=O)C(O)=C3COC(CC(O)=O)=O)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "460.064", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718735", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "459.056385", "FORMULA": "C21H16O12", "INCHI": "InChI=1S/C21H16O12/c1-7-3-11(23)9(5-22)18-14(7)21(30)33-19-10(6-31-13(26)4-12(24)25)16(27)15(20(28)29)8(2)17(19)32-18/h3,5,23,27H,4,6H2,1-2H3,(H,24,25)(H,28,29)", "INCHIAUX": "QGTPMCOCAZQPEC-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Ring1][O][O][C][Branch2][Ring1][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][C][O][C][Branch1][#Branch1][C][C][Branch1][C][O][=O][=O][=C][Ring1][#Branch2][O][Ring2][Ring1][P]", "SPLASH": "splash10-0bt9-2219000000-1b08109d24670eeb81c2"}, "peaks": [[59.01386260986328, 1294325.125], [59.016815185546875, 138873.65625], [68.99823760986328, 2104072.5], [81.88189697265625, 124803.765625], [97.21185302734375, 136635.34375], [100.10657501220703, 119471.875], [103.00386810302734, 3212040.75], [135.04637145996094, 169576.828125], [149.02517700195312, 183130.3125], [164.66416931152344, 127423.1171875], [213.05455017089844, 165907.859375], [228.8265838623047, 118742.453125], [238.06204223632812, 136294.390625], [239.07179260253906, 394248.15625], [241.0521697998047, 186884.109375], [255.0680389404297, 201188.1875], [261.3929443359375, 131012.3203125], [267.0671081542969, 330864.75], [283.0623779296875, 517590.8125], [311.0564880371094, 6566107.0], [337.0370178222656, 285607.84375], [355.04571533203125, 6422106.0], [373.0559997558594, 2721423.25], [415.0657958984375, 211627.390625], [459.050048828125, 136530.609375]], "ms2_explained_intensity": 0.9605}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/307 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Megapicrolichenic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(CCCCCCCCC)=C2C(OC(C23C(CCCCCCC)=CC(C=C3OC)=O)=O)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "526.293", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718736", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "527.299388", "FORMULA": "C31H42O7", "INCHI": "InChI=1S/C31H42O7/c1-4-6-8-10-11-13-15-17-23-27(29(34)35)24(33)20-25-28(23)31(30(36)38-25)21(16-14-12-9-7-5-2)18-22(32)19-26(31)37-3/h18-20,33H,4-17H2,1-3H3,(H,34,35)", "INCHIAUX": "PJEGQCVEQKGGJA-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][=C][C][Branch2][Ring1][#C][O][C][Branch2][Ring1][=Branch2][C][Ring1][Branch1][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][C][Branch1][#Branch1][C][=C][Ring1][=N][O][C][=O][=O][=C][Ring2][Ring2][Branch1]", "SPLASH": "splash10-004i-0121290000-355aa36ce52bf486773a"}, "peaks": [[57.069950103759766, 296211.78125], [57.87416076660156, 279325.09375], [91.05416107177734, 340587.28125], [92.50070190429688, 283282.3125], [114.57334899902344, 247002.734375], [119.90541076660156, 282806.90625], [120.29137420654297, 257059.75], [137.885986328125, 298474.3125], [138.78794860839844, 250310.328125], [151.07550048828125, 377617.5], [158.1653594970703, 310959.5625], [169.0650634765625, 394707.5], [181.06439208984375, 544996.25], [183.08079528808594, 425536.53125], [184.05117797851562, 532436.9375], [186.06631469726562, 329511.8125], [197.0594482421875, 1265464.25], [198.06796264648438, 806442.25], [199.07505798339844, 786557.75], [211.07530212402344, 1124830.75], [212.0833740234375, 295164.9375], [213.05625915527344, 324779.59375], [213.0909423828125, 370146.9375], [224.0828399658203, 467763.9375], [225.0546112060547, 1052627.625], [225.09129333496094, 750193.4375], [226.0621337890625, 569163.75], [227.07020568847656, 915417.0], [229.0857391357422, 677353.8125], [237.0922088623047, 373592.375], [239.0701141357422, 637885.0], [241.0856475830078, 749978.25], [249.1483154296875, 893628.5], [253.0494384765625, 1272085.5], [255.0652313232422, 1076843.125], [265.0853271484375, 331127.46875], [267.0639343261719, 510091.15625], [269.0818176269531, 468493.25], [293.4280090332031, 341519.34375], [311.16534423828125, 279651.65625], [338.1505126953125, 750036.125], [339.1591796875, 2270513.5], [351.1569519042969, 456787.25], [353.2157897949219, 387305.15625], [357.169677734375, 493030.4375], [366.1822204589844, 1220067.25], [367.1891174316406, 859211.5], [379.19049072265625, 747518.75], [381.2050476074219, 568585.4375], [391.8246765136719, 356627.0], [397.3063659667969, 350796.75], [409.3094177246094, 615704.6875], [432.266357421875, 1322202.75], [450.27679443359375, 6696801.5], [465.3003234863281, 5243524.0], [468.2856750488281, 312715.0625], [483.3112487792969, 1023205.375], [509.2900390625, 377246.25], [527.300537109375, 48774396.0]], "ms2_explained_intensity": 0.453}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/308 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Melacarpic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(CCCCCCC)=C(C2=C(C)C=C(OC)C=C2O3)C3=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "370.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718737", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "369.169527", "FORMULA": "C22H26O5", "INCHI": "InChI=1S/C22H26O5/c1-4-5-6-7-8-9-15-20(22(24)25)16(23)12-18-21(15)19-13(2)10-14(26-3)11-17(19)27-18/h10-12,23H,4-9H2,1-3H3,(H,24,25)", "INCHIAUX": "CVRZPOWWQIURGZ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch1][P][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C][Ring1][C][=C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0400-0019000000-be2f05f0619d851f121e"}, "peaks": [[131.31002807617188, 260533.203125], [144.3328399658203, 266598.1875], [169.06597900390625, 479381.125], [197.06089782714844, 4755991.5], [212.04922485351562, 327382.34375], [225.0557403564453, 5148175.0], [226.0637664794922, 3777834.0], [310.15765380859375, 28164024.0], [325.1808166503906, 6040305.0], [369.1705017089844, 27696498.0]], "ms2_explained_intensity": 0.6331}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/309 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Menegazziaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "374.064", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718738", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "373.055615", "FORMULA": "C18H14O9", "INCHI": "InChI=1S/C18H14O9/c1-5-4-7(24-3)12(20)14-8(5)16(21)26-13-6(2)11(19)9-10(15(13)25-14)18(23)27-17(9)22/h4,18-20,23H,1-3H3", "INCHIAUX": "CAIDWUCHPKFSPM-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][O][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][O][O][O][C]", "SPLASH": "splash10-00di-0279000000-24bfc85807dc668ae067"}, "peaks": [[56.54988098144531, 579419.25], [56.558502197265625, 607781.8125], [67.50123596191406, 560413.75], [70.32506561279297, 562144.5625], [102.22413635253906, 689939.5625], [107.05075073242188, 907677.875], [149.02430725097656, 724258.0625], [151.04026794433594, 5332585.0], [185.06085205078125, 725839.625], [196.05162048339844, 570760.8125], [197.06076049804688, 694064.75], [199.04010009765625, 1357077.5], [213.05633544921875, 1258840.625], [225.05470275878906, 768465.3125], [226.0645294189453, 1663982.25], [227.0345458984375, 1224181.5], [241.05084228515625, 2534525.25], [242.0584259033203, 2924100.75], [243.0310516357422, 1509034.0], [248.28594970703125, 635992.0], [255.0294952392578, 1704616.375], [270.05322265625, 8921121.0], [271.02703857421875, 1341849.25], [285.07672119140625, 4138343.75], [286.048828125, 1883492.375], [297.04217529296875, 681911.75], [299.02178955078125, 1540778.625], [314.04388427734375, 4978351.5], [317.60693359375, 609776.3125], [329.0668029785156, 12841355.0], [373.05645751953125, 22174536.0]], "ms2_explained_intensity": 0.6951}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/310 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Merochlorophaeic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2OC)OC)CCC)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "446.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718739", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "445.185950", "FORMULA": "C24H30O8", "INCHI": "InChI=1S/C24H30O8/c1-5-7-8-10-15-12-17(25)22(21(26)20(15)23(27)28)32-24(29)19-14(9-6-2)11-16(30-3)13-18(19)31-4/h11-13,25-26H,5-10H2,1-4H3,(H,27,28)", "INCHIAUX": "AAKHGLJWUOZNTQ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][C][C][C][O]", "SPLASH": "splash10-0002-0910800000-feae1cd173adffa61c46"}, "peaks": [[50.26137924194336, 973220.5], [61.11635971069336, 875014.25], [85.11963653564453, 847784.5625], [93.03485107421875, 2236093.75], [117.64798736572266, 912079.8125], [124.01708221435547, 1052330.25], [134.03797912597656, 1131845.375], [137.024658203125, 8892239.0], [138.03237915039062, 25041046.0], [147.01702880859375, 789797.8125], [149.09674072265625, 1139036.0], [151.04092407226562, 1359273.625], [177.0908660888672, 1312855.25], [179.1079559326172, 1614115.0], [194.09478759765625, 9556745.0], [195.102783203125, 50784536.0], [209.1181182861328, 4432591.5], [209.5647430419922, 798566.375], [221.08316040039062, 1193767.125], [223.0988006591797, 1004632.625], [238.08644104003906, 5400891.0], [239.09463500976562, 1415941.5], [299.2598571777344, 788541.375], [311.650634765625, 888860.0], [369.1714782714844, 1858804.25], [401.1983337402344, 2364811.75], [445.1866455078125, 97946272.0]], "ms2_explained_intensity": 0.5374}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/311 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Methoxycolensoic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)CCCCC)OC)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.21", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718740", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.201491", "FORMULA": "C26H32O8", "INCHI": "InChI=1S/C26H32O8/c1-5-7-9-11-15-13-18(31-3)23(32-4)24-20(15)26(30)33-19-14-17(27)21(25(28)29)16(22(19)34-24)12-10-8-6-2/h13-14,27H,5-12H2,1-4H3,(H,28,29)", "INCHIAUX": "GHBZVNHEVHMKOB-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring2][=C][=C][Branch2][Ring2][Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][O][C]", "SPLASH": "splash10-00di-0106900000-4650d8e039a49f7bfa0c"}, "peaks": [[66.96495056152344, 103496.734375], [74.43222045898438, 109692.6875], [129.12127685546875, 98699.71875], [133.10211181640625, 1502334.75], [143.2362518310547, 127041.703125], [177.0191650390625, 259945.25], [191.03265380859375, 106004.640625], [253.0517120361328, 134918.84375], [267.0660400390625, 267890.53125], [281.08306884765625, 135948.15625], [286.1223449707031, 141434.03125], [309.1133117675781, 815464.3125], [310.12139892578125, 195567.625], [325.1432189941406, 630888.75], [337.1844482421875, 107849.640625], [353.17578125, 1644324.875], [359.2220764160156, 294823.875], [368.1989440917969, 1595340.125], [383.2227478027344, 1933927.125], [385.2024841308594, 1092699.75], [397.1651611328125, 177394.28125], [412.18963623046875, 159403.140625], [427.2137756347656, 922024.4375], [471.2021484375, 9967119.0]], "ms2_explained_intensity": 0.5333}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/312 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"3-Methoxy-2,4-di-O-methylgyrophoric acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(O)=C(C(OC2=CC(O)=C(C(O)=O)C(C)=C2)=O)C(C)=C1)C3=C(C)C=C(OC)C(O)=C3OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "512.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718741", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "511.124675", "FORMULA": "C26H24O11", "INCHI": "InChI=1S/C26H24O11/c1-11-6-14(9-16(27)19(11)24(30)31)36-25(32)20-12(2)7-15(10-17(20)28)37-26(33)21-13(3)8-18(34-4)22(29)23(21)35-5/h6-10,27-29H,1-5H3,(H,30,31)", "INCHIAUX": "XPYXJZULWUELCC-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][#Branch2][O][C]", "SPLASH": "splash10-02t9-0900040000-c8079c3a4c03256ab931"}, "peaks": [[56.289466857910156, 29170.474609375], [79.0553207397461, 253681.046875], [81.03459930419922, 315654.40625], [103.74164581298828, 29405.5859375], [105.0346908569336, 845540.3125], [123.04519653320312, 985684.0], [149.00901794433594, 62674.9453125], [149.0244903564453, 1760805.625], [167.03506469726562, 4811816.5], [229.08876037597656, 34203.1796875], [317.06622314453125, 319641.65625], [349.24920654296875, 30293.033203125], [361.09246826171875, 492338.125], [511.1244812011719, 4312300.0]], "ms2_explained_intensity": 0.6919}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/313 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-Methoxylecanoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(OC)C(O)=CC(O)=C1C(OC2=CC(O)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "348.085", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718742", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "347.076997", "FORMULA": "C17H16O8", "INCHI": "InChI=1S/C17H16O8/c1-7-4-9(5-10(18)13(7)16(21)22)25-17(23)14-8(2)15(24-3)12(20)6-11(14)19/h4-6,18-20H,1-3H3,(H,21,22)", "INCHIAUX": "VDFGDVPGCCOFSG-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O]", "SPLASH": "splash10-014i-0900000000-6addfc56af4325316f72"}, "peaks": [[72.15849304199219, 862958.3125], [72.56173706054688, 846996.0], [79.05542755126953, 9911145.0], [81.03466033935547, 13092314.0], [105.03460693359375, 4549514.0], [108.02179718017578, 1665347.875], [123.04529571533203, 38902664.0], [135.0447235107422, 920498.0], [137.0248260498047, 1180527.125], [138.03224182128906, 3272858.25], [149.02455139160156, 11494614.0], [164.0115966796875, 7692008.0], [167.0350799560547, 251035936.0], [179.03518676757812, 27857240.0], [182.0220489501953, 5350215.5], [197.04563903808594, 18267012.0], [197.06732177734375, 1346647.75], [244.33531188964844, 824977.0], [265.8744812011719, 716738.875], [279.5915832519531, 694573.25], [347.0775451660156, 14679946.0], [366.1438293457031, 729336.1875]], "ms2_explained_intensity": 0.9535}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/314 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methoxymicareic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(CCCCCCC)=C(OC)C(OC2=CC(OC)=CC(CCCCCCC)=C2C(O)=O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "530.288", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718743", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "529.279446", "FORMULA": "C30H42O8", "INCHI": "InChI=1S/C30H42O8/c1-5-7-9-11-13-15-20-17-21(36-3)18-24(26(20)29(32)33)38-25-19-23(31)27(30(34)35)22(28(25)37-4)16-14-12-10-8-6-2/h17-19,31H,5-16H2,1-4H3,(H,32,33)(H,34,35)", "INCHIAUX": "LADAGSOMAZSDKJ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring1][#C][C][Branch1][C][O][=O][=C][Ring2][Ring2][Branch1]", "SPLASH": "splash10-004i-0590180000-7cb91123a8a16e65bd11"}, "peaks": [[65.2584228515625, 82935.125], [83.55686950683594, 79660.375], [87.47838592529297, 78634.015625], [91.79415130615234, 70238.2734375], [93.85220336914062, 68915.6328125], [93.98221588134766, 77423.9453125], [97.63919830322266, 71652.296875], [108.02191162109375, 795721.75], [109.02964782714844, 280785.4375], [122.03749084472656, 358696.15625], [136.01708984375, 269334.84375], [137.02435302734375, 640955.1875], [138.03233337402344, 156444.296875], [151.04005432128906, 375562.125], [163.04043579101562, 99194.015625], [193.1236114501953, 2148980.75], [196.62672424316406, 67835.03125], [221.11822509765625, 784085.9375], [222.12646484375, 387121.75], [237.1500701904297, 268995.75], [248.10780334472656, 332077.65625], [257.1151123046875, 83065.90625], [263.1290588378906, 3958531.75], [266.1166076660156, 985687.6875], [281.13946533203125, 2510606.75], [350.179931640625, 81094.0], [426.277587890625, 1799447.25], [450.56939697265625, 69563.5546875], [485.29486083984375, 133772.078125], [529.2806396484375, 8536820.0], [540.40869140625, 64861.703125]], "ms2_explained_intensity": 0.6332}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/315 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-Methoxypsoromic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C=C(C2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)OC)C)C(=O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718744", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.071078", "FORMULA": "C19H16O9", "INCHI": "InChI=1S/C19H16O9/c1-7-11(25-3)5-9(18(22)23)17-15(7)28-19(24)12-8(2)14(26-4)13(21)10(6-20)16(12)27-17/h5-6,21H,1-4H3,(H,22,23)", "INCHIAUX": "CUTKOMMVYWFNIB-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Ring2][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][S][=C][Branch1][N][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][N][C][=O][O][O][C][C][C][=Branch1][C][=O][O][O][C]", "SPLASH": "splash10-029l-2069000000-97687aff4d0f2122111f"}, "peaks": [[51.48381423950195, 974784.1875], [64.17281341552734, 869329.625], [64.34475708007812, 976494.5], [67.5624771118164, 844474.9375], [68.99822998046875, 19599536.0], [69.29364776611328, 879683.9375], [94.79553985595703, 828691.1875], [96.15042114257812, 1082439.875], [122.0382080078125, 1023543.9375], [165.01954650878906, 1085455.5], [183.04539489746094, 1049714.0], [185.06076049804688, 2003064.625], [187.04043579101562, 1625473.75], [196.05279541015625, 1034436.1875], [197.06085205078125, 1651749.75], [211.03956604003906, 2089216.5], [213.05624389648438, 5304070.5], [215.03477478027344, 1082621.5], [227.0708770751953, 854603.625], [229.0511016845703, 1831517.625], [239.033935546875, 1406187.5], [240.04183959960938, 983340.0], [241.05072021484375, 10626573.0], [243.03021240234375, 8778807.0], [254.05970764160156, 1122447.75], [256.07421875, 3473001.5], [257.0459289550781, 2275298.5], [258.0534973144531, 11460444.0], [267.0296936035156, 1267112.75], [268.0381774902344, 1067261.875], [269.0458068847656, 11078181.0], [271.05999755859375, 1363001.875], [272.0700988769531, 1148190.875], [273.0786437988281, 1908549.625], [282.0527648925781, 1206394.125], [283.061767578125, 1353710.375], [284.069091796875, 9062838.0], [285.0408020019531, 7030919.0], [299.093505859375, 1580695.375], [300.06475830078125, 6238729.0], [311.0569763183594, 2405378.25], [313.0349426269531, 1446538.875], [315.087890625, 3497956.5], [328.059326171875, 3751757.5], [343.08160400390625, 9905637.0], [344.59405517578125, 824312.8125], [361.0925598144531, 40397552.0], [387.0716552734375, 46717184.0]], "ms2_explained_intensity": 0.6068}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/316 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-Methoxyumbilicaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(O)=C(C(OC2=CC(O)=C(C(O)=O)C(C)=C2)=O)C(C)=C1)C3=C(C)C=C(O)C(OC)=C3OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "512.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718745", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "511.123751", "FORMULA": "C26H24O11", "INCHI": "InChI=1S/C26H24O11/c1-11-6-14(9-16(27)19(11)24(30)31)36-25(32)20-12(2)7-15(10-17(20)28)37-26(33)21-13(3)8-18(29)22(34-4)23(21)35-5/h6-10,27-29H,1-5H3,(H,30,31)", "INCHIAUX": "KZBAQNKNDCEFHX-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C]", "SPLASH": "splash10-014i-0901020000-5199d0b62df097762146"}, "peaks": [[74.31397247314453, 978399.9375], [76.55300903320312, 1108826.5], [79.05538940429688, 13861342.0], [81.03466033935547, 14796526.0], [101.2623291015625, 990344.25], [105.03469848632812, 24469120.0], [123.04527282714844, 53198116.0], [149.00929260253906, 2389202.0], [149.0245819091797, 50661856.0], [167.03509521484375, 235929104.0], [288.9986877441406, 1051818.0], [317.067138671875, 36683276.0], [361.0933532714844, 15943824.0], [511.1246337890625, 112713440.0]], "ms2_explained_intensity": 0.795}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/317 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylanziaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(OC2=CC(CCCCC)=C(C(O)=O)C(OC)=C2)=O)C(CCCCC)=CC(O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "444.215", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718746", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "443.206903", "FORMULA": "C25H32O7", "INCHI": "InChI=1S/C25H32O7/c1-4-6-8-10-16-12-18(26)14-20(27)22(16)25(30)32-19-13-17(11-9-7-5-2)23(24(28)29)21(15-19)31-3/h12-15,26-27H,4-11H2,1-3H3,(H,28,29)", "INCHIAUX": "LULXQWKBGWKNMJ-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][N][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring1][S][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][#C]", "SPLASH": "splash10-05fr-0290000000-079c8d59cca5101d7dcc"}, "peaks": [[93.73417663574219, 73752.734375], [104.02692413330078, 102264.046875], [110.4369125366211, 80344.546875], [111.08159637451172, 1863363.5], [112.5925521850586, 60989.54296875], [116.60435485839844, 59931.67578125], [120.02145385742188, 66936.5546875], [122.03761291503906, 119760.2578125], [126.45315551757812, 63875.234375], [137.0970001220703, 91741.4375], [137.19210815429688, 54824.3125], [161.0971221923828, 1024909.0625], [170.88258361816406, 54794.3125], [177.0924072265625, 104827.1640625], [177.96780395507812, 61932.3984375], [179.1076202392578, 213258.78125], [193.12442016601562, 104456.1875], [205.0870361328125, 7602010.5], [223.0975799560547, 7856341.0], [237.11349487304688, 157321.5], [443.2062683105469, 350888.90625]], "ms2_explained_intensity": 0.9573}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/318 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"6-O-Methylarthothelin or 2,4,5-Trichloro-6-O-methylnorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)O)Cl)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "373.952", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718747", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "372.943909", "FORMULA": "C15H9Cl3O5", "INCHI": "InChI=1S/C15H9Cl3O5/c1-4-3-5(22-2)8(16)14-6(4)11(19)7-12(20)9(17)13(21)10(18)15(7)23-14/h3,20-21H,1-2H3", "INCHIAUX": "SMLUHOHPDVBXKH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][#C][=C][Branch1][O][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][Cl][O][Cl][O][Cl][O][C]", "SPLASH": "splash10-05fr-0009000000-61b184eb77805c550031"}, "peaks": [[141.8387451171875, 44891.66796875], [158.94044494628906, 46555.87109375], [162.9370880126953, 94420.6796875], [173.98779296875, 150313.65625], [201.98219299316406, 117169.90625], [229.97750854492188, 104563.0234375], [237.9582061767578, 126443.171875], [250.93382263183594, 55090.58203125], [265.9546813964844, 166098.765625], [286.90557861328125, 48721.69921875], [328.91845703125, 109005.6953125], [329.9250183105469, 98816.9375], [357.9206848144531, 3634682.5], [372.94415283203125, 5719197.5], [391.2708740234375, 64175.3203125]], "ms2_explained_intensity": 0.4439}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/319 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl ascomatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C3=C(C)C(C(OC)=O)=C(OC)C=C3OC2=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "314.115", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718748", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "315.122336", "FORMULA": "C18H18O5", "INCHI": "InChI=1S/C18H18O5/c1-9-6-11(20-3)7-13-15(9)16-10(2)17(18(19)22-5)12(21-4)8-14(16)23-13/h6-8H,1-5H3", "INCHIAUX": "SIRGPDYCJOSKEV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][O][C][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1]", "SPLASH": "splash10-001i-0190000000-0908a0e9565e7f9c51a2"}, "peaks": [[63.21295166015625, 304487.78125], [89.68330383300781, 323484.53125], [141.06988525390625, 1290714.5], [144.97096252441406, 308532.53125], [152.0618133544922, 577057.1875], [153.0699920654297, 639014.5], [154.077392578125, 646702.9375], [155.08526611328125, 370006.0], [165.06964111328125, 420047.59375], [167.08615112304688, 344205.5], [168.0586700439453, 335027.9375], [169.06455993652344, 3330104.0], [181.0651397705078, 2051047.25], [182.072509765625, 9170678.0], [183.08067321777344, 1245998.5], [184.08790588378906, 705438.875], [195.0801239013672, 2453719.75], [196.0876922607422, 570030.875], [197.05975341796875, 11551396.0], [210.066650390625, 2292637.25], [211.0758056640625, 1505500.875], [212.08319091796875, 10055445.0], [225.05458068847656, 4272104.5], [225.089111328125, 2392584.75], [225.3921356201172, 299623.8125], [227.1071319580078, 523685.3125], [239.06944274902344, 775738.875], [240.04916381835938, 565730.5625], [240.0781707763672, 7042654.5], [253.0503387451172, 747239.375], [268.07342529296875, 5703407.5], [283.09625244140625, 147476432.0], [284.10089111328125, 330586.125], [315.1225891113281, 13801986.0]], "ms2_explained_intensity": 0.9306}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/320 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"3-O-Methylasemone or 4,5,7-Trichloro-3-O-methylnorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C(C(Cl)=C1OC2=C(Cl)C(O)=C(Cl)C(C)=C32)OC)=C1C3=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "373.952", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718749", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "372.943542", "FORMULA": "C15H9Cl3O5", "INCHI": "InChI=1S/C15H9Cl3O5/c1-4-7-12(20)8-5(19)3-6(22-2)10(17)15(8)23-14(7)11(18)13(21)9(4)16/h3,19,21H,1-2H3", "INCHIAUX": "RMZVGXZIOZSDGN-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Ring2][C][C][=C][Branch2][Ring1][O][C][Branch1][C][Cl][=C][O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][=C][Ring1][#C][C][Ring1][Branch1][=O]", "SPLASH": "splash10-05fr-0009000000-71827c39d4fc6f4360ff"}, "peaks": [[52.41036605834961, 208256.828125], [65.81848907470703, 176723.8125], [65.99054718017578, 173168.40625], [71.89677429199219, 207610.84375], [82.92312622070312, 175555.140625], [95.44348907470703, 180790.0625], [122.38440704345703, 221647.53125], [128.97518920898438, 996899.0625], [152.35452270507812, 231569.421875], [173.96498107910156, 540614.3125], [185.197998046875, 207661.296875], [201.9825439453125, 316405.3125], [207.2462921142578, 173294.28125], [209.9621124267578, 221049.390625], [229.97811889648438, 314385.65625], [237.95944213867188, 447177.28125], [265.9548645019531, 2185503.5], [294.958740234375, 190744.109375], [327.74066162109375, 191262.015625], [328.9174499511719, 456067.3125], [329.9258728027344, 305246.96875], [357.8618469238281, 351689.78125], [357.9205627441406, 16410212.0], [372.9439697265625, 26938060.0]], "ms2_explained_intensity": 0.4277}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/321 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylatranorin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(C)=C(C(OC)=O)C(OC)=C1C)C2=C(C)C=C(O)C(C=O)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718750", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.107590", "FORMULA": "C20H20O8", "INCHI": "InChI=1S/C20H20O8/c1-9-6-13(22)12(8-21)17(23)15(9)20(25)28-14-7-10(2)16(19(24)27-5)18(26-4)11(14)3/h6-8,22-23H,1-5H3", "INCHIAUX": "JYNMXZAQJOLHEB-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][=N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O]", "SPLASH": "splash10-0a6r-0961000000-ce1e063f40b9881029ab"}, "peaks": [[51.605960845947266, 569796.9375], [65.00346374511719, 1287748.625], [66.88243865966797, 588566.375], [68.998291015625, 3230079.0], [78.6703109741211, 626664.75], [105.0348129272461, 2172817.75], [107.01364135742188, 1115544.0], [120.05863189697266, 1559057.375], [121.06560516357422, 751390.6875], [126.26900482177734, 585965.4375], [133.0294647216797, 2821667.0], [134.03775024414062, 921946.5], [135.04519653320312, 4453710.0], [138.07846069335938, 688985.375], [149.06150817871094, 1795489.25], [150.06826782226562, 749264.125], [162.03213500976562, 3605532.5], [164.04806518554688, 932919.25], [177.01937866210938, 41618628.0], [194.0589599609375, 1053133.875], [209.08203125, 46697212.0], [387.0556335449219, 418159.78125], [387.1082763671875, 11819910.0], [387.16717529296875, 1100470.75]], "ms2_explained_intensity": 0.875}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/322 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl barbatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "374.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718751", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.143589", "FORMULA": "C20H22O7", "INCHI": "InChI=1S/C20H22O7/c1-9-7-13(25-5)11(3)17(21)16(9)20(24)27-14-8-10(2)15(19(23)26-6)18(22)12(14)4/h7-8,21-22H,1-6H3", "INCHIAUX": "YBBZWHIIYJKMKV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=N][=C][Branch2][Ring2][Branch2][C][=Branch2][Ring2][Ring1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][C][O][C][O][C]", "SPLASH": "splash10-004i-1901000000-be9b0d64f9430e869747"}, "peaks": [[79.05448150634766, 8413.80859375], [80.06202697753906, 6900.98974609375], [82.42604064941406, 5069.1962890625], [82.89817810058594, 5056.52978515625], [89.35213470458984, 5342.330078125], [91.05448150634766, 15836.927734375], [103.8097152709961, 5111.29443359375], [108.05764770507812, 7087.81591796875], [119.05066680908203, 6401.50927734375], [123.08068084716797, 9631.3212890625], [135.04393005371094, 6084.19677734375], [136.0522918701172, 5892.7392578125], [148.0078887939453, 4888.32861328125], [179.07028198242188, 213389.140625], [197.08045959472656, 15606.7265625], [223.05918884277344, 6954.35888671875], [257.7648010253906, 5906.3623046875], [315.1861267089844, 5370.32275390625], [375.1433410644531, 26930.669921875], [384.0473327636719, 5481.1416015625]], "ms2_explained_intensity": 0.7965}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/323 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylconhypoprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "374.1", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718752", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "373.091849", "FORMULA": "C19H18O8", "INCHI": "InChI=1S/C19H18O8/c1-7-5-11(25-4)8(2)15-12(7)19(24)27-17-10(6-20)14(21)13(18(22)23)9(3)16(17)26-15/h5,20-21H,6H2,1-4H3,(H,22,23)", "INCHIAUX": "HKJWQQPQBBPECX-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][N][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch2][Ring1][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][#Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][O][C]", "SPLASH": "splash10-00di-0059000000-4dc7b377078f6823e1ff"}, "peaks": [[106.0044937133789, 820081.0], [116.57085418701172, 761188.0], [173.06056213378906, 1012697.4375], [181.34852600097656, 775778.375], [197.06092834472656, 3510533.0], [211.07737731933594, 1167278.375], [216.07936096191406, 777790.625], [223.0765380859375, 4366579.0], [225.05801391601562, 1110540.0], [231.1028289794922, 1454045.875], [239.07083129882812, 911282.5625], [240.0797119140625, 3238967.0], [252.07888793945312, 3020644.0], [253.0873260498047, 2371299.5], [255.10328674316406, 4597388.5], [257.0816955566406, 2099534.75], [267.1033020019531, 8086933.0], [285.1152648925781, 5246714.5], [296.07000732421875, 1131541.5], [299.09295654296875, 976030.8125], [311.0920715332031, 3928211.75], [329.1021728515625, 2948959.5], [373.0926513671875, 56846424.0]], "ms2_explained_intensity": 0.4574}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/324 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 5-chloro-4-O-demethylbarbatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(C)=C(C(OC)=O)C(O)=C1C)C2=C(C)C(Cl)=C(O)C(C)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "394.082", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718753", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "393.074341", "FORMULA": "C19H19ClO7", "INCHI": "InChI=1S/C19H19ClO7/c1-7-6-11(8(2)15(21)12(7)18(24)26-5)27-19(25)13-9(3)14(20)17(23)10(4)16(13)22/h6,21-23H,1-5H3", "INCHIAUX": "JFNWTTZQPJYAII-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][Ring1][N][C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch2][O]", "SPLASH": "splash10-0002-0901000000-d1f5c5f7fab06489526f"}, "peaks": [[51.659393310546875, 5722.04052734375], [102.01219177246094, 5904.64990234375], [117.03498077392578, 16332.7470703125], [119.05073547363281, 11255.701171875], [119.4815902709961, 5547.58203125], [153.0115203857422, 125429.3671875], [153.027099609375, 8374.1142578125], [163.0401611328125, 8529.8505859375], [197.00123596191406, 503984.15625], [281.08013916015625, 5469.67041015625], [317.0595397949219, 15095.4609375], [361.0495300292969, 34601.93359375], [393.0754089355469, 60318.875]], "ms2_explained_intensity": 0.8935}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/325 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 5-chloro-4-O-methylhypoprotocetrarate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(OC)C(C)=C2OC(C(C)=C(C(OC)=O)C(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "406.082", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718754", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "405.074341", "FORMULA": "C20H19ClO7", "INCHI": "InChI=1S/C20H19ClO7/c1-7-12-15(10(4)16(25-5)13(7)21)27-17-8(2)11(19(23)26-6)14(22)9(3)18(17)28-20(12)24/h22H,1-6H3", "INCHIAUX": "GSOVLANTSDODFF-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][O][O][C][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][O]", "SPLASH": "splash10-0bvl-0098600000-3b4ffb806c19401982b5"}, "peaks": [[53.03561019897461, 5400.9814453125], [88.58319091796875, 5462.0869140625], [94.73628234863281, 5265.69580078125], [99.20549011230469, 4560.25439453125], [231.54559326171875, 5661.35546875], [276.0196838378906, 87869.9140625], [276.0545349121094, 9261.1416015625], [287.0481262207031, 9550.7236328125], [291.0429382324219, 74659.5625], [314.0366516113281, 24975.990234375], [314.286865234375, 6746.12890625], [329.0592041015625, 13479.49609375], [346.062255859375, 42149.43359375], [348.1468200683594, 5732.591796875], [358.02203369140625, 6411.33203125], [361.0845947265625, 71069.109375], [373.0502624511719, 8448.04296875], [405.0744323730469, 138966.875]], "ms2_explained_intensity": 0.6618}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/326 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 5-chloronorobtusatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C)C(O)=C(Cl)C(C)=C1C(OC2=CC(O)=C(C(OC)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "380.066", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718755", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "379.058502", "FORMULA": "C18H17ClO7", "INCHI": "InChI=1S/C18H17ClO7/c1-7-5-10(6-11(20)12(7)17(23)25-4)26-18(24)13-8(2)14(19)16(22)9(3)15(13)21/h5-6,20-22H,1-4H3", "INCHIAUX": "BZJZYNCPJJSJLS-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][N][=O]", "SPLASH": "splash10-0f6t-0904000000-6c9f7d354757cc62acde"}, "peaks": [[65.0035171508789, 8663.216796875], [70.32366943359375, 7266.6728515625], [93.22689056396484, 5797.6015625], [105.0345230102539, 60815.5546875], [107.01417541503906, 8144.69775390625], [114.31063079833984, 5677.94189453125], [117.0348129272461, 15729.3798828125], [134.36534118652344, 6911.89306640625], [149.02395629882812, 38153.9296875], [153.01123046875, 128997.5859375], [171.02239990234375, 11429.9150390625], [175.00291442871094, 7046.6943359375], [197.00112915039062, 388342.84375], [207.029052734375, 11583.75], [215.01100158691406, 7472.37646484375], [267.0666198730469, 44300.44140625], [303.0429992675781, 123079.5546875], [347.0322570800781, 80499.0859375], [379.0591125488281, 139598.828125]], "ms2_explained_intensity": 0.8497}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/327 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylconfluentic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C1=C(CCCCC)C=C(C=C1OC)OC(C(C(OC)=CC(OC)=C2)=C2CC(CCCCC)=O)=O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "514.257", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718756", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "513.248682", "FORMULA": "C29H38O8", "INCHI": "InChI=1S/C29H38O8/c1-6-8-10-12-19-15-23(18-24(35-4)26(19)28(31)32)37-29(33)27-20(14-21(30)13-11-9-7-2)16-22(34-3)17-25(27)36-5/h15-18H,6-14H2,1-5H3,(H,31,32)", "INCHIAUX": "FOJVABKBASAMHF-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Branch1][=Branch1][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][O][C][O][C][Branch2][Ring1][=N][C][Branch1][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][=C][Ring1][C][C][C][Branch1][=Branch1][C][C][C][C][C][=O][=O][=O]", "SPLASH": "splash10-0006-0910010000-5a59d1fd6bdaf550a52f"}, "peaks": [[65.51698303222656, 65765.25], [69.27178192138672, 72932.5390625], [106.04251098632812, 84367.609375], [107.57157135009766, 63825.53125], [121.02981567382812, 172132.296875], [122.03742980957031, 3796683.0], [130.86138916015625, 69252.7734375], [135.04534912109375, 351935.46875], [136.05308532714844, 489709.5], [137.060546875, 333185.75], [149.06106567382812, 77130.484375], [151.07672119140625, 98612.8828125], [163.0764923095703, 136454.734375], [170.47584533691406, 73092.1484375], [178.10025024414062, 1081470.5], [193.12351989746094, 13182015.0], [216.11563110351562, 136927.0625], [229.99513244628906, 64902.39453125], [237.1134490966797, 2063891.25], [275.1295471191406, 783967.875], [437.23309326171875, 80730.625], [469.2568359375, 119830.859375], [513.249755859375, 3281813.25]], "ms2_explained_intensity": 0.8616}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/328 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4'-O-Methylcryptochlorophaeic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(O)=C(OC(C2=C(CCCCC)C=C(OC)C=C2O)=O)C(OC)=C1C(O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "474.225", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718757", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "473.217422", "FORMULA": "C26H34O8", "INCHI": "InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(32-3)15-19(27)21(16)26(31)34-23-20(28)14-17(12-10-8-6-2)22(25(29)30)24(23)33-4/h13-15,27-28H,5-12H2,1-4H3,(H,29,30)", "INCHIAUX": "FVIFMBZLJHUGSG-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][O][=O]", "SPLASH": "splash10-0udi-0690000000-7e9e371328d292870c9b"}, "peaks": [[104.65721893310547, 261805.296875], [109.02957153320312, 684847.75], [129.16888427734375, 246691.65625], [137.0244903564453, 12869069.0], [138.03244018554688, 978213.1875], [194.09500122070312, 8552686.0], [209.11891174316406, 721406.75], [238.0847930908203, 625760.625], [253.1082763671875, 31762374.0], [445.2479248046875, 239081.296875], [473.21551513671875, 1642495.25]], "ms2_explained_intensity": 0.9592}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/329 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylcryptochlorophaeic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2OC)OC)CCCCC)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "474.225", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718758", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "473.217079", "FORMULA": "C26H34O8", "INCHI": "InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(32-3)15-20(33-4)21(16)26(31)34-24-19(27)14-17(12-10-8-6-2)22(23(24)28)25(29)30/h13-15,27-28H,5-12H2,1-4H3,(H,29,30)", "INCHIAUX": "LWJWHWGMUBQMKG-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring2][#Branch2][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][C][C][C][C][C][O]", "SPLASH": "splash10-00dj-0910800000-e2f2b861f7d614ae0b58"}, "peaks": [[83.11125946044922, 101098.578125], [93.03455352783203, 251800.046875], [127.6430435180664, 102650.4375], [137.02455139160156, 1001253.375], [138.03224182128906, 3556695.0], [149.0974884033203, 141457.4375], [151.03944396972656, 112199.234375], [177.0926971435547, 140693.140625], [177.12771606445312, 122905.9140625], [194.0945281982422, 766027.0625], [195.1026611328125, 6645198.0], [209.11851501464844, 457973.46875], [221.08201599121094, 254175.15625], [238.08416748046875, 715377.375], [239.0919952392578, 281457.84375], [251.12908935546875, 109954.703125], [341.3237609863281, 89854.078125], [397.2020263671875, 181997.53125], [429.2295837402344, 216231.703125], [473.2171630859375, 11312187.0], [494.5751953125, 100782.4296875]], "ms2_explained_intensity": 0.5609}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/330 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 4-O-demethylbarbatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "360.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718759", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "361.128265", "FORMULA": "C19H20O7", "INCHI": "InChI=1S/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3", "INCHIAUX": "ODMVDRJFBPXTRQ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=N][=C][Branch2][Ring2][Branch2][C][=Branch2][Ring2][Ring1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][C][O][C][O]", "SPLASH": "splash10-001i-4903000000-dd6ca51c0b1d27498e1b"}, "peaks": [[56.58939743041992, 8314.873046875], [63.52378463745117, 7140.9384765625], [77.03885650634766, 16539.95703125], [79.05431365966797, 38298.9296875], [81.06991577148438, 69347.28125], [83.0127944946289, 1066912.625], [91.0543441772461, 44549.66796875], [93.07022857666016, 37949.31640625], [95.04898834228516, 18289.74609375], [105.04560089111328, 7342.06591796875], [109.0647964477539, 168108.0], [115.70693969726562, 7469.01513671875], [119.04926300048828, 16089.2958984375], [121.06463623046875, 88003.4375], [137.0464324951172, 15571.427734375], [137.05967712402344, 276887.3125], [139.07533264160156, 51039.203125], [147.04351806640625, 12277.8369140625], [149.0710906982422, 26674.3125], [155.52598571777344, 8573.033203125], [165.0546417236328, 753339.1875], [183.06515502929688, 1406583.5], [197.08123779296875, 36859.82421875], [209.04342651367188, 8039.20654296875], [223.05877685546875, 13660.119140625], [329.1020812988281, 527097.5], [347.11358642578125, 12816.79296875], [361.1284484863281, 553463.75]], "ms2_explained_intensity": 0.8802}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/331 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Methyl 3,5-dichlorolecanorate or Tumidulin\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC)O)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "400.012", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718760", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "399.004059", "FORMULA": "C17H14Cl2O7", "INCHI": "InChI=1S/C17H14Cl2O7/c1-6-4-8(5-9(20)10(6)16(23)25-3)26-17(24)11-7(2)12(18)15(22)13(19)14(11)21/h4-5,20-22H,1-3H3", "INCHIAUX": "CSRJYVIKHJFLSA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][#C][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][O][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][Cl][O][Cl][C]", "SPLASH": "splash10-006t-0239000000-99634bd076af1d85f2d2"}, "peaks": [[58.46946334838867, 7609.83154296875], [60.32916259765625, 5785.59375], [64.43186950683594, 6381.00927734375], [65.0034408569336, 15600.056640625], [89.00316619873047, 7336.14697265625], [105.03459167480469, 39160.99609375], [107.01385498046875, 10218.5], [126.99591827392578, 12828.1630859375], [149.0245361328125, 20192.59375], [160.31121826171875, 6334.84326171875], [167.05108642578125, 10185.7138671875], [172.9574737548828, 14570.5302734375], [185.06204223632812, 6464.7998046875], [190.96739196777344, 76000.5625], [195.04571533203125, 9431.732421875], [207.0298309326172, 98954.5234375], [216.9464874267578, 14779.1435546875], [219.33670043945312, 6104.5703125], [223.03836059570312, 7156.056640625], [251.03445434570312, 21111.48828125], [259.0167236328125, 32111.400390625], [287.0118408203125, 116961.8984375], [322.9884338378906, 286343.46875], [363.0283203125, 30825.818359375], [366.9739990234375, 14869.7529296875], [399.0041809082031, 340440.125]], "ms2_explained_intensity": 0.6818}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/332 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Methyl 2,7-dichloronorpsoromate or Methyl 5,1'-dichloronorpsoromate\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(C=O)=C2OC(C(C(OC)=O)=C(Cl)C(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "425.991", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718761", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "424.983643", "FORMULA": "C18H12Cl2O8", "INCHI": "InChI=1S/C18H12Cl2O8/c1-5-8-15(7(4-21)13(23)10(5)19)27-16-9(17(24)26-3)11(20)12(22)6(2)14(16)28-18(8)25/h4,22-23H,1-3H3", "INCHIAUX": "CPGKTNCLJSKTKH-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][O][O][C][Branch2][Ring1][Ring2][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][O]", "SPLASH": "splash10-00di-0016900000-689d566e13817278c363"}, "peaks": [[68.99832916259766, 253020.28125], [74.00726318359375, 143809.859375], [96.88142395019531, 142043.84375], [129.45094299316406, 157162.46875], [130.215576171875, 140490.328125], [130.49085998535156, 152881.71875], [186.30516052246094, 168749.921875], [194.03785705566406, 143598.890625], [218.01380920410156, 666991.125], [246.01046752929688, 219549.78125], [256.9993896484375, 152200.53125], [274.0038757324219, 464682.0], [301.9992980957031, 179214.078125], [305.0248718261719, 189304.203125], [317.0224609375, 440852.71875], [329.99267578125, 460370.9375], [333.01776123046875, 753713.4375], [345.01654052734375, 1285886.25], [361.01177978515625, 1703846.0], [373.98388671875, 1319503.875], [382.04376220703125, 164739.859375], [389.0083312988281, 952850.25], [424.9837646484375, 10161746.0]], "ms2_explained_intensity": 0.4499}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/333 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Methyl 2,7-dichloropsoromate or Methyl 5,1'-dichloropsoromate\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(C=O)=C2OC(C(C(OC)=O)=C(Cl)C(OC)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "440.007", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718762", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "438.998474", "FORMULA": "C19H14Cl2O8", "INCHI": "InChI=1S/C19H14Cl2O8/c1-6-9-16(8(5-22)13(23)11(6)20)28-17-10(18(24)27-4)12(21)14(26-3)7(2)15(17)29-19(9)25/h5,23H,1-4H3", "INCHIAUX": "XPCHTQNLZKWIGB-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][O][O][C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][N]", "SPLASH": "splash10-000i-1017900000-b306470a1b9932951890"}, "peaks": [[51.042694091796875, 123122.875], [59.71935272216797, 125392.6484375], [68.99827575683594, 4134808.5], [73.97358703613281, 116956.859375], [92.30626678466797, 127842.8203125], [136.38372802734375, 143437.625], [136.4933624267578, 119365.234375], [138.9960174560547, 238978.75], [154.2521514892578, 132434.484375], [181.0287628173828, 147836.46875], [182.98577880859375, 472548.65625], [190.991943359375, 123019.125], [214.0037384033203, 267159.6875], [217.00477600097656, 199828.8125], [229.00601196289062, 415440.125], [237.0196533203125, 150439.203125], [257.0007629394531, 770339.3125], [264.9834289550781, 224478.0625], [272.0254821777344, 183880.3125], [272.996826171875, 241505.984375], [292.97796630859375, 927662.1875], [300.99298095703125, 210502.90625], [316.0135192871094, 293693.34375], [320.01092529296875, 201573.015625], [326.45318603515625, 125069.2734375], [328.98687744140625, 330796.78125], [329.99566650390625, 156121.84375], [331.0391540527344, 226171.0625], [332.0090026855469, 185552.234375], [335.03240966796875, 278064.1875], [344.0050354003906, 160582.734375], [351.9910583496094, 4662219.0], [356.9812927246094, 193207.34375], [360.0027160644531, 1385576.25], [361.0128479003906, 210457.953125], [367.0158996582031, 357144.25], [375.0268859863281, 503419.125], [379.9857482910156, 11330667.0], [387.99993896484375, 1230129.25], [389.0074768066406, 185151.671875], [395.0107421875, 1579692.25], [403.02349853515625, 1116634.0], [411.005126953125, 234114.53125], [438.9991149902344, 27214622.0]], "ms2_explained_intensity": 0.5403}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/334 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Methyl 2,2'-di-O-methyldivaricatate\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCC)=C(C(OC)=O)C(OC)=C1)C2=C(CCC)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "430.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718763", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "431.206224", "FORMULA": "C24H30O7", "INCHI": "InChI=1S/C24H30O7/c1-7-9-15-11-17(27-3)13-19(28-4)22(15)24(26)31-18-12-16(10-8-2)21(23(25)30-6)20(14-18)29-5/h11-14H,7-10H2,1-6H3", "INCHIAUX": "NPLZLJYRELLGFA-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][O][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][#C][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C]", "SPLASH": "splash10-0a4i-0390000000-169079c41460f2af3850"}, "peaks": [[91.05445861816406, 2133861.5], [115.05438995361328, 965839.375], [116.06214141845703, 508560.625], [117.06983184814453, 528717.4375], [119.08516693115234, 711075.75], [121.06492614746094, 1795600.0], [126.09424591064453, 474023.71875], [132.0570068359375, 593163.5625], [144.05699157714844, 1080764.875], [145.06500244140625, 457760.84375], [147.07965087890625, 658867.1875], [149.05953979492188, 1063532.0], [151.0753631591797, 1964262.125], [158.07257080078125, 1179322.375], [159.0806121826172, 2302428.25], [160.0524139404297, 534326.1875], [161.06002807617188, 1415995.875], [163.07655334472656, 448500.0625], [164.08287048339844, 803323.8125], [174.0673065185547, 2091558.75], [175.07546997070312, 707490.75], [176.0832977294922, 1947542.25], [177.05453491210938, 8329961.0], [177.0902099609375, 682425.8125], [178.06271362304688, 1249484.25], [179.1068878173828, 1321449.25], [189.0909423828125, 2154912.0], [191.07025146484375, 959404.5625], [192.078125, 4047453.25], [207.10154724121094, 105997032.0], [269.70709228515625, 436745.375], [391.8898620605469, 460194.09375], [399.1783142089844, 618556.125], [402.5911865234375, 426536.78125], [431.1332092285156, 606555.0625], [431.20648193359375, 10395437.0]], "ms2_explained_intensity": 0.921}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/335 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Methyl 2,2'-di-O-methyleriodermate\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(C)C(C)=C(C(OC)=O)C(OC)=C1C)C2=C(C)C(Cl)=C(O)C(C)=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "436.129", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718764", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "435.121643", "FORMULA": "C22H25ClO7", "INCHI": "InChI=1S/C22H25ClO7/c1-9-10(2)18(13(5)20(28-7)14(9)21(25)29-8)30-22(26)15-11(3)16(23)17(24)12(4)19(15)27-6/h24H,1-8H3", "INCHIAUX": "LQRMPHNVQCSBFU-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=N][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][=C][C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch2][O][C]", "SPLASH": "splash10-00di-0190100000-14424404ddab905cc2c8"}, "peaks": [[120.61551666259766, 242730.5], [134.0738067626953, 1644777.125], [135.08163452148438, 871874.75], [147.0901336669922, 214869.828125], [149.06112670898438, 2782948.5], [163.0766143798828, 2812332.5], [164.0839385986328, 371048.53125], [176.0479278564453, 1603121.125], [177.054931640625, 331499.3125], [178.0629425048828, 347385.0], [208.073974609375, 1201915.125], [223.0977020263672, 57848820.0], [425.7342529296875, 231828.046875], [435.1214599609375, 8052926.5], [435.19757080078125, 411029.0625]], "ms2_explained_intensity": 0.8841}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/336 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Methyl 2?,2\"\"-di-O-methylgyrophorate\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=CC(C)=C1C(OC2=CC(OC)=C(C(OC3=CC(OC)=C(C(OC)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "510.153", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718765", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "509.144414", "FORMULA": "C27H26O10", "INCHI": "InChI=1S/C27H26O10/c1-13-7-16(28)10-19(29)22(13)26(31)36-17-9-15(3)24(21(12-17)34-5)27(32)37-18-8-14(2)23(25(30)35-6)20(11-18)33-4/h7-12,28-29H,1-6H3", "INCHIAUX": "FPJHCZNCGDQORN-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch2][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][=N][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2][=O]", "SPLASH": "splash10-0002-0900000000-a03108a96e21675474d4"}, "peaks": [[62.01615905761719, 191919.90625], [63.02406692504883, 236669.65625], [65.00325775146484, 831306.5], [70.21479034423828, 108162.21875], [77.03960418701172, 365678.09375], [101.3484878540039, 116033.640625], [105.03463745117188, 15747896.0], [106.04265594482422, 374616.375], [107.05010986328125, 347235.0], [121.02006530761719, 124587.578125], [121.02975463867188, 513693.9375], [122.037353515625, 269919.3125], [135.04522705078125, 1477899.5], [148.01661682128906, 233490.90625], [149.02439880371094, 50078276.0], [150.03179931640625, 580285.125], [165.96263122558594, 113101.8515625], [167.0349578857422, 1257063.125], [180.04290771484375, 183598.25], [195.06631469726562, 5845227.0], [207.66433715820312, 141431.734375], [214.44772338867188, 104685.8671875], [295.9329833984375, 114683.921875], [359.1134338378906, 2073242.125], [509.1432800292969, 526350.75]], "ms2_explained_intensity": 0.9835}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/337 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Methyl 2,2'-di-O-methylstenosporate\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(OC)=O)C(OC)=CC(OC(C2=C(CCC)C=C(OC)C=C2OC)=O)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "458.23", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718766", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "459.237289", "FORMULA": "C26H34O7", "INCHI": "InChI=1S/C26H34O7/c1-7-9-10-12-18-14-20(16-22(31-5)23(18)25(27)32-6)33-26(28)24-17(11-8-2)13-19(29-3)15-21(24)30-4/h13-16H,7-12H2,1-6H3", "INCHIAUX": "ZLOQARGFTICSDR-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C][=O][=C][Ring2][Ring1][N]", "SPLASH": "splash10-0a4i-0590100000-870cf674f3479054125b"}, "peaks": [[53.901161193847656, 303349.5], [91.05427551269531, 972929.9375], [100.53754425048828, 288487.84375], [107.04861450195312, 293870.84375], [115.05467224121094, 522435.28125], [117.06987762451172, 540015.375], [119.08606719970703, 431429.84375], [121.0647964477539, 1278539.25], [132.05674743652344, 345653.15625], [144.056884765625, 1021614.3125], [147.0809326171875, 608259.6875], [149.0603790283203, 874288.625], [149.09579467773438, 467187.4375], [151.0755615234375, 1402925.625], [158.07278442382812, 747262.375], [159.0447998046875, 510338.625], [159.08091735839844, 1777064.875], [161.0594024658203, 1593994.75], [163.07650756835938, 532093.1875], [164.082763671875, 696963.3125], [174.0673370361328, 2267873.25], [176.08326721191406, 951186.9375], [177.05477905273438, 6831078.5], [178.0626678466797, 1058176.25], [179.07154846191406, 327485.21875], [179.10702514648438, 699492.125], [189.0908203125, 1793765.625], [191.0696563720703, 559211.3125], [192.07814025878906, 3143778.5], [207.10166931152344, 53095068.0], [222.9374542236328, 282089.0625], [239.89166259765625, 290567.59375], [322.30242919921875, 372112.5], [459.2382507324219, 6120119.5]], "ms2_explained_intensity": 0.9177}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/338 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methyldivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(CCC)=CC(OC)=C1)=C1OC)OC2=CC(CCC)=C(C(O)=O)C(O)=C2", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "402.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718767", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.174839", "FORMULA": "C22H26O7", "INCHI": "InChI=1S/C22H26O7/c1-5-7-13-10-16(11-17(23)19(13)21(24)25)29-22(26)20-14(8-6-2)9-15(27-3)12-18(20)28-4/h9-12,23H,5-8H2,1-4H3,(H,24,25)", "INCHIAUX": "DVGFKUPJVKIPEQ-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=Branch1][C][Branch1][=C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][=C][Ring1][C][O][C][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N]", "SPLASH": "splash10-01ox-0950000000-45a25a3a1e6c9472eb3f"}, "peaks": [[50.40525436401367, 5509.703125], [59.80448913574219, 5007.54638671875], [77.03877258300781, 6631.146484375], [95.04911804199219, 27113.126953125], [105.06999969482422, 18568.96875], [109.0059814453125, 5183.01025390625], [109.0650405883789, 6147.4130859375], [137.06053161621094, 7052.1943359375], [137.09629821777344, 14835.21484375], [151.0386199951172, 51159.23046875], [163.03988647460938, 6464.775390625], [193.0860137939453, 368376.09375], [211.09649658203125, 266419.96875], [211.122314453125, 5553.08544921875], [219.06594848632812, 7124.81787109375], [237.0767364501953, 13650.865234375], [253.24032592773438, 5342.85400390625], [257.6565856933594, 5732.80322265625], [318.6269836425781, 5885.47265625], [339.76397705078125, 4996.7529296875], [367.6989440917969, 5455.65234375], [385.1512145996094, 5656.18310546875], [403.1758117675781, 49717.34375]], "ms2_explained_intensity": 0.8841}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/341 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylevernic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)OC)O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "346.105", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718769", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "347.112270", "FORMULA": "C18H18O7", "INCHI": "InChI=1S/C18H18O7/c1-9-5-11(23-3)7-13(19)15(9)18(22)25-12-6-10(2)16(17(20)21)14(8-12)24-4/h5-8,19H,1-4H3,(H,20,21)", "INCHIAUX": "LRVJBUBWGRLALK-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=Branch2][Ring1][#C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][C][O][O][C]", "SPLASH": "splash10-0159-1901000000-a19d97fd38c3e2376e40"}, "peaks": [[57.924644470214844, 6880.8349609375], [65.03905487060547, 8310.4501953125], [66.04660034179688, 10604.51171875], [77.0389404296875, 13237.830078125], [79.05429077148438, 34658.859375], [80.764404296875, 5359.7412109375], [81.07015228271484, 8199.22265625], [89.80621337890625, 6148.0849609375], [94.04161071777344, 10640.0302734375], [95.04936981201172, 15829.9755859375], [109.06492614746094, 58750.48046875], [112.06581115722656, 6691.212890625], [119.69158172607422, 4939.03125], [122.0364990234375, 6269.56787109375], [137.06036376953125, 8395.5166015625], [155.95262145996094, 5274.00537109375], [165.05471801757812, 320561.875], [170.31747436523438, 5613.43994140625], [171.22509765625, 7111.81689453125], [183.06520080566406, 174618.734375], [191.0342254638672, 10678.740234375], [209.04513549804688, 57147.609375], [329.1014099121094, 8195.9072265625], [347.1133728027344, 78316.578125]], "ms2_explained_intensity": 0.8552}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/342 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylglomelliferic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCCCC)=C(C(O)=O)C(O)=C1)C2=C(CC(CCC)=O)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.21", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718770", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.201328", "FORMULA": "C26H32O8", "INCHI": "InChI=1S/C26H32O8/c1-5-7-8-10-16-12-20(14-21(28)23(16)25(29)30)34-26(31)24-17(11-18(27)9-6-2)13-19(32-3)15-22(24)33-4/h12-15,28H,5-11H2,1-4H3,(H,29,30)", "INCHIAUX": "GDSVDEUYRBIVIJ-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][O][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][#C][C][=C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][O][C]", "SPLASH": "splash10-00fr-0910700000-1279ee61e5c3ec15ed72"}, "peaks": [[81.03475189208984, 1622091.0], [87.0503158569336, 686859.0], [92.31617736816406, 822098.75], [122.03734588623047, 871273.0625], [125.1595687866211, 853587.25], [135.11773681640625, 3012879.0], [136.05337524414062, 1945790.625], [137.09727478027344, 7758891.0], [179.10784912109375, 58355860.0], [205.08689880371094, 6191439.5], [223.0984344482422, 2604417.25], [471.2021789550781, 61337344.0]], "ms2_explained_intensity": 0.5639}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/343 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl gyrophorate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC)O)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "482.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718771", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "481.113982", "FORMULA": "C25H22O10", "INCHI": "InChI=1S/C25H22O10/c1-11-5-14(26)8-17(27)21(11)24(31)34-16-7-13(3)22(19(29)10-16)25(32)35-15-6-12(2)20(18(28)9-15)23(30)33-4/h5-10,26-29H,1-4H3", "INCHIAUX": "OFJNYUNWWLLTKC-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][O][=C][C][=Branch2][Branch1][Branch1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][O][O][O]", "SPLASH": "splash10-0002-0931000000-963768e6943c34346bbe"}, "peaks": [[63.02406692504883, 34315.984375], [65.00328063964844, 51376.11328125], [66.40166473388672, 22833.04296875], [71.21697235107422, 24430.146484375], [77.03975677490234, 25972.974609375], [90.7432632446289, 27265.66015625], [94.3909683227539, 27875.46484375], [105.03471374511719, 1744040.0], [123.04609680175781, 26460.9140625], [130.27951049804688, 29686.171875], [132.39515686035156, 22526.48046875], [146.90390014648438, 24243.630859375], [149.02455139160156, 3941992.0], [167.00270080566406, 25797.802734375], [167.03497314453125, 546861.75], [181.05068969726562, 38734.73046875], [211.0768280029297, 74238.4140625], [213.05569458007812, 27660.40234375], [255.03382873535156, 50419.0390625], [255.06637573242188, 769619.0], [281.0465393066406, 27951.677734375], [299.0563049316406, 1358109.625], [313.07281494140625, 267576.71875], [331.0827331542969, 678805.5625], [481.114013671875, 70196.265625]], "ms2_explained_intensity": 0.9723}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/344 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2\"\"-O-Methylgyrophoric acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=CC(C)=C1C(OC2=CC(O)=C(C(OC3=CC(OC)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "482.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718772", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "481.113541", "FORMULA": "C25H22O10", "INCHI": "InChI=1S/C25H22O10/c1-11-5-14(26)8-17(27)20(11)24(31)34-15-6-12(2)21(18(28)9-15)25(32)35-16-7-13(3)22(23(29)30)19(10-16)33-4/h5-10,26-28H,1-4H3,(H,29,30)", "INCHIAUX": "MWIVEDXGNCCAQA-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch2][Ring2][S][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][=O]", "SPLASH": "splash10-014j-0912000000-a1c06e325d9582935698"}, "peaks": [[61.48276901245117, 116859.625], [69.44261169433594, 129386.046875], [79.05540466308594, 188350.734375], [81.03492736816406, 312570.46875], [97.36942291259766, 140876.09375], [97.7261962890625, 137592.328125], [105.02584838867188, 256816.859375], [105.03471374511719, 4348338.5], [105.043212890625, 252389.109375], [122.03741455078125, 356796.03125], [123.04551696777344, 1103133.0], [137.06088256835938, 363815.625], [149.0245361328125, 7775427.0], [167.03512573242188, 10291239.0], [169.12594604492188, 136747.015625], [181.0514678955078, 378223.78125], [211.0771942138672, 145629.34375], [255.0669403076172, 1729889.0], [286.4462585449219, 147628.328125], [299.0562438964844, 2429311.5], [317.0670471191406, 5214417.0], [331.08245849609375, 840760.75], [403.5094909667969, 150763.390625], [481.1170959472656, 153841.828125], [495.99224853515625, 141625.21875]], "ms2_explained_intensity": 0.9526}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/345 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylgyrophoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "482.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718773", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "481.113367", "FORMULA": "C25H22O10", "INCHI": "InChI=1S/C25H22O10/c1-11-6-15(9-17(26)20(11)23(29)30)34-25(32)22-13(3)7-16(10-19(22)28)35-24(31)21-12(2)5-14(33-4)8-18(21)27/h5-10,26-28H,1-4H3,(H,29,30)", "INCHIAUX": "HOBYJDBWEPWNOO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][#Branch2][=C][C][=Branch2][Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring2][Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][O][O][O][C]", "SPLASH": "splash10-014i-0902100000-f7a2b3f5a3de3e9b0ae9"}, "peaks": [[62.845760345458984, 49723.875], [79.05533599853516, 785666.5625], [81.03461456298828, 968619.5625], [81.9336166381836, 55846.25], [105.03462219238281, 1755436.75], [116.18766784667969, 58198.68359375], [123.04524230957031, 3149195.25], [136.9070281982422, 45903.37109375], [149.00918579101562, 99492.03125], [149.02450561523438, 2664213.75], [167.03501892089844, 11247293.0], [317.06683349609375, 4654788.0], [331.0827941894531, 364927.1875], [481.1141052246094, 3080271.0]], "ms2_explained_intensity": 0.8865}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/346 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl haematommate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "210.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718774", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "209.045667", "FORMULA": "C10H10O5", "INCHI": "InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3", "INCHIAUX": "PXFMUVDLJWXOQM-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][O][C][=O][O]", "SPLASH": "splash10-0a6r-1960000000-25eba88cf01565019156"}, "peaks": [[48.54520797729492, 5314.49169921875], [63.02402877807617, 22187.90625], [65.0032730102539, 50603.53515625], [68.99824523925781, 90006.734375], [81.03451538085938, 34884.69921875], [89.00338745117188, 12410.5166015625], [91.01923370361328, 11866.5693359375], [105.03467559814453, 164187.578125], [107.01396179199219, 40891.10546875], [121.029541015625, 12046.7353515625], [121.08467102050781, 5369.373046875], [122.03746032714844, 22420.447265625], [131.01356506347656, 8207.9091796875], [133.0294647216797, 77427.4453125], [135.35922241210938, 4861.0009765625], [149.02455139160156, 150276.3125], [150.0323028564453, 7328.82275390625], [151.04087829589844, 8530.66015625], [165.09230041503906, 15247.20703125], [175.00390625, 15483.7060546875], [177.01931762695312, 549036.75], [178.02159118652344, 5813.50244140625], [181.0507049560547, 92018.6953125], [207.02932739257812, 48733.67578125], [209.04556274414062, 760862.875]], "ms2_explained_intensity": 0.6401}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/348 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylhiascic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(O)C(OC)=CC(O)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "498.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718775", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "497.108978", "FORMULA": "C25H22O11", "INCHI": "InChI=1S/C25H22O11/c1-10-5-13(7-15(26)19(10)23(30)31)35-24(32)20-11(2)6-14(8-16(20)27)36-25(33)21-12(3)22(29)18(34-4)9-17(21)28/h5-9,26-29H,1-4H3,(H,30,31)", "INCHIAUX": "UWYSPPABNOPJEU-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-014i-0903100000-9dccce8977dad086336b"}, "peaks": [[75.4115982055664, 86884.46875], [79.05538940429688, 823968.1875], [81.03482055664062, 974199.375], [105.03471374511719, 1832021.875], [123.04531860351562, 3540824.0], [142.54490661621094, 83155.46875], [149.00917053222656, 183301.296875], [149.02450561523438, 3122027.0], [167.03515625, 10529017.0], [317.06707763671875, 5818570.0], [347.0771484375, 520393.78125], [373.18218994140625, 97876.390625], [497.1093444824219, 2346547.25]], "ms2_explained_intensity": 0.9127}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/349 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-O-Methylhiascic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(OC)C(O)=CC(O)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "498.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718776", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "497.107986", "FORMULA": "C25H22O11", "INCHI": "InChI=1S/C25H22O11/c1-10-5-13(7-15(26)19(10)23(30)31)35-24(32)20-11(2)6-14(8-16(20)27)36-25(33)21-12(3)22(34-4)18(29)9-17(21)28/h5-9,26-29H,1-4H3,(H,30,31)", "INCHIAUX": "PCRNIYQGPMXVTF-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-014i-0904000000-b04acc72b4fdea89098c"}, "peaks": [[58.192970275878906, 332650.8125], [68.72113800048828, 375322.28125], [79.05545043945312, 2798119.5], [81.03459930419922, 2425558.75], [105.03468322753906, 3794904.5], [107.16278839111328, 434310.40625], [123.04523468017578, 11087091.0], [123.05673217773438, 542005.75], [149.0246124267578, 5536645.0], [155.94776916503906, 400126.875], [164.011962890625, 774693.4375], [167.0350799560547, 35152104.0], [179.0345001220703, 1778087.875], [197.04513549804688, 436164.8125], [212.36761474609375, 367854.09375], [212.90736389160156, 357166.65625], [286.28558349609375, 373805.0], [317.06689453125, 28323288.0], [334.12530517578125, 370305.53125], [346.42138671875, 345994.6875], [347.0777282714844, 641031.0625], [448.5797119140625, 372948.03125], [497.1100158691406, 1508322.875]], "ms2_explained_intensity": 0.9413}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/350 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methyl-3-hydroxygyrophoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(O)C(OC)=CC(C)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "498.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718777", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "497.107946", "FORMULA": "C25H22O11", "INCHI": "InChI=1S/C25H22O11/c1-10-5-13(8-15(26)18(10)23(30)31)35-24(32)19-11(2)6-14(9-16(19)27)36-25(33)20-12(3)7-17(34-4)21(28)22(20)29/h5-9,26-29H,1-4H3,(H,30,31)", "INCHIAUX": "ZKENEXVYTKDRBO-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-014i-1903100000-7ecb1fa1906fc94342c4"}, "peaks": [[63.42786407470703, 295955.09375], [66.73615264892578, 276613.53125], [73.9437484741211, 310960.90625], [79.05530548095703, 1946266.0], [81.03456115722656, 1507742.0], [105.03458404541016, 1941939.25], [123.0453109741211, 5969328.0], [149.0243377685547, 3052057.5], [167.03494262695312, 23913432.0], [181.64068603515625, 309933.3125], [317.0196228027344, 485207.8125], [317.0667419433594, 9882880.0], [329.06646728515625, 1995450.875], [347.07708740234375, 608936.25], [497.107177734375, 4941373.5]], "ms2_explained_intensity": 0.8847}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/351 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 3alpha-hydroxybarbatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C1=C(C(CO)=C(C=C1C)OC)O)OC2=CC(C)=C(C(O)=C2C)C(OC)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "390.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718778", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "389.123881", "FORMULA": "C20H22O8", "INCHI": "InChI=1S/C20H22O8/c1-9-6-13(11(3)17(22)15(9)19(24)27-5)28-20(25)16-10(2)7-14(26-4)12(8-21)18(16)23/h6-7,21-23H,8H2,1-5H3", "INCHIAUX": "DLPSTMSVAADQMA-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch1][C][=C][Branch1][S][C][Branch1][Ring1][C][O][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][C][O][C][O][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Branch1][Ring1][O][C][=O]", "SPLASH": "splash10-0a5i-0908000000-78dc69253e199857bf57"}, "peaks": [[65.00349426269531, 153417.296875], [67.05559539794922, 139986.8125], [77.75605010986328, 124591.09375], [78.32923126220703, 130672.1796875], [89.62974548339844, 119871.84375], [105.03434753417969, 674816.5625], [107.01407623291016, 253939.515625], [119.05036163330078, 2369255.25], [122.03739166259766, 2680380.25], [137.0609588623047, 1035717.875], [149.0249481201172, 663659.8125], [163.0401611328125, 3703651.5], [163.05697631835938, 234631.953125], [175.040283203125, 299913.5], [181.05084228515625, 4650476.5], [193.05072021484375, 262607.21875], [195.06666564941406, 141226.515625], [281.08203125, 175534.796875], [325.0718994140625, 1675605.25], [357.0977478027344, 8599937.0], [389.1241149902344, 6354723.5]], "ms2_explained_intensity": 0.7978}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/352 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 3alpha-hydroxy-4-O-demethylbarbatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C1=C(C(CO)=C(C=C1C)O)O)OC2=CC(C)=C(C(O)=C2C)C(OC)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "376.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718779", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.108225", "FORMULA": "C19H20O8", "INCHI": "InChI=1S/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3", "INCHIAUX": "WHDBRSOTWRZEGF-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Ring2][C][=C][Branch1][#C][C][Branch1][Ring1][C][O][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][C][O][O][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Branch1][Ring1][O][C][=O]", "SPLASH": "splash10-001i-0901000000-cb484052cd5679981ad7"}, "peaks": [[51.40670394897461, 20939.328125], [55.018978118896484, 98992.84375], [63.805381774902344, 21905.89453125], [69.50936126708984, 23530.7890625], [77.0396728515625, 25069.18359375], [81.03459930419922, 75402.8359375], [89.04008483886719, 22325.77734375], [93.03468322753906, 27766.833984375], [93.07090759277344, 139580.078125], [95.05022430419922, 28749.45703125], [105.0347671508789, 166342.21875], [110.87443542480469, 20320.0], [117.03421020507812, 20376.734375], [119.05032348632812, 318312.8125], [123.04507446289062, 61410.9765625], [133.02981567382812, 22991.21484375], [135.0451202392578, 170908.015625], [137.04808044433594, 38650.40234375], [137.06088256835938, 581300.0], [149.0245819091797, 124947.7734375], [149.0609130859375, 43553.08984375], [163.02320861816406, 27917.3046875], [163.040283203125, 558115.3125], [167.03521728515625, 201923.359375], [175.039306640625, 25478.75], [179.0349578857422, 304709.34375], [181.05072021484375, 4375954.5], [193.0508270263672, 553508.8125], [211.06138610839844, 175324.0625], [240.78543090820312, 20448.376953125], [281.0849609375, 21149.771484375], [299.0927429199219, 60636.6015625], [325.0723571777344, 260169.9375], [343.082275390625, 373672.09375], [343.1357116699219, 23039.17578125], [354.9845886230469, 39738.5], [357.0977783203125, 76833.59375], [374.9927062988281, 43940.16796875], [375.1082763671875, 828419.9375], [375.1690979003906, 42923.15234375]], "ms2_explained_intensity": 0.8863}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/353 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2?-O-Methylhyperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC(CCCCC)=C1C(OC2=CC(OC)=C(C(CCCCCCC)=C2)C(O)=O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "486.262", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718780", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "485.253711", "FORMULA": "C28H38O7", "INCHI": "InChI=1S/C28H38O7/c1-5-7-9-10-12-14-20-16-22(18-24(34-4)26(20)27(30)31)35-28(32)25-19(13-11-8-6-2)15-21(33-3)17-23(25)29/h15-18,29H,5-14H2,1-4H3,(H,30,31)", "INCHIAUX": "GZGUIQHCYLUWPM-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][=N][C][Branch2][Ring1][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring1][#C][C][Branch1][C][O][=O][=O]", "SPLASH": "splash10-00xr-0390000000-14ca0d1c09cdc5b76851"}, "peaks": [[70.97294616699219, 16295.7373046875], [122.0374526977539, 745942.0625], [135.0449981689453, 107979.4921875], [136.05343627929688, 34169.984375], [146.03785705566406, 15301.712890625], [149.06161499023438, 33000.078125], [163.07627868652344, 27678.541015625], [177.0923614501953, 22398.33203125], [193.12405395507812, 23523.5859375], [206.13172912597656, 59984.44140625], [221.15487670898438, 879993.75], [223.64723205566406, 13747.595703125], [245.1547393798828, 21208.2734375], [265.1447448730469, 1510039.625], [283.17767333984375, 16318.1298828125], [326.190185546875, 30784.130859375], [397.2767639160156, 43768.8203125], [485.25115966796875, 48251.30859375]], "ms2_explained_intensity": 0.9741}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/354 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylhyperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC1=CC(CCCCC)=C(C(OC2=CC(O)=C(C(CCCCCCC)=C2)C(O)=O)=O)C(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "486.262", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718781", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "485.253379", "FORMULA": "C28H38O7", "INCHI": "InChI=1S/C28H38O7/c1-5-7-9-10-12-14-19-16-22(17-23(29)25(19)27(30)31)35-28(32)26-20(13-11-8-6-2)15-21(33-3)18-24(26)34-4/h15-18,29H,5-14H2,1-4H3,(H,30,31)", "INCHIAUX": "SAULGHQKBFTTMS-UHFFFAOYSA-N", "SELFIES": "[C][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch2][Ring2][C][C][Branch2][Ring1][=N][O][C][=C][C][Branch1][C][O][=C][Branch1][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring1][=C][C][Branch1][C][O][=O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][P]", "SPLASH": "splash10-052r-0000900000-71ef0e9e2b9f1f46c424"}, "peaks": [[52.720428466796875, 156896.90625], [57.89002227783203, 150482.859375], [76.16910552978516, 142576.671875], [87.9716796875, 166078.75], [149.45919799804688, 158241.859375], [162.10507202148438, 185586.09375], [207.13938903808594, 779076.9375], [320.4326477050781, 166103.5], [365.24609375, 252293.796875], [394.2132568359375, 187025.859375], [397.275390625, 346074.875], [409.2372131347656, 2626197.5], [441.26336669921875, 566148.6875], [479.6457214355469, 146469.296875], [485.25396728515625, 6708581.5], [485.34295654296875, 318954.59375]], "ms2_explained_intensity": 0.3785}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/355 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylhyperolivetoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCCCCCC)=C(C(O)=O)C(O)=C1)C2=C(CC(CCCCC)=O)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "514.257", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718782", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "513.248321", "FORMULA": "C29H38O8", "INCHI": "InChI=1S/C29H38O8/c1-4-6-8-9-11-12-19-15-23(18-24(31)26(19)28(33)34)37-29(35)27-20(14-21(30)13-10-7-5-2)16-22(36-3)17-25(27)32/h15-18,31-32H,4-14H2,1-3H3,(H,33,34)", "INCHIAUX": "MIRZMKFINWWMRV-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=N][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][P][C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][O]", "SPLASH": "splash10-03di-1160090000-95b17ac5dbaf8bbddf31"}, "peaks": [[63.024070739746094, 313631.0625], [67.24266815185547, 54739.01953125], [67.39166259765625, 49327.91796875], [81.03466796875, 100825.53125], [91.01910400390625, 1005833.875], [105.03463745117188, 205129.21875], [106.0427017211914, 78804.359375], [122.037841796875, 103273.6484375], [137.75172424316406, 64262.4296875], [144.23348999023438, 50009.2421875], [148.55966186523438, 48390.109375], [148.57464599609375, 51288.6171875], [161.02352905273438, 75057.53125], [163.1129150390625, 62407.80078125], [165.12828063964844, 382729.09375], [175.08453369140625, 50634.0], [189.12831115722656, 456056.5], [198.6110382080078, 47467.01171875], [203.39698791503906, 58214.89453125], [207.1396484375, 460689.59375], [233.11837768554688, 2304232.75], [251.12896728515625, 2898542.0], [279.1234436035156, 71723.4140625], [281.14007568359375, 63794.0703125], [327.1966552734375, 50867.26953125], [425.2717590332031, 110379.625], [513.2493896484375, 8371254.0]], "ms2_explained_intensity": 0.4971}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/356 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylhyperphyllinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CC(CCCCCCC)=O)=C(C(O)=O)C(OC)=C1)C2=C(CC(CCCCC)=O)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "570.283", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718783", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "569.275879", "FORMULA": "C32H42O9", "INCHI": "InChI=1S/C32H42O9/c1-5-7-9-10-12-14-24(34)16-22-18-26(20-28(40-4)30(22)31(36)37)41-32(38)29-21(15-23(33)13-11-8-6-2)17-25(39-3)19-27(29)35/h17-20,35H,5-16H2,1-4H3,(H,36,37)", "INCHIAUX": "KLQPNSINZNPRSF-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring2][Ring2][O][C][=C][C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][O]", "SPLASH": "splash10-0bt9-0798000000-31b8a60da3c9694dad2b"}, "peaks": [[83.22020721435547, 12841.08203125], [93.03490447998047, 17610.830078125], [122.03733825683594, 1385764.125], [123.04444885253906, 18547.111328125], [135.0443878173828, 14182.1845703125], [136.0518798828125, 21855.37890625], [137.060791015625, 690615.3125], [149.02426147460938, 21126.2265625], [150.03195190429688, 16463.142578125], [161.02371215820312, 25033.818359375], [177.05477905273438, 25129.146484375], [199.07672119140625, 37294.32421875], [212.0478973388672, 23474.802734375], [226.0641632080078, 29530.87890625], [242.09483337402344, 80032.9609375], [248.1409912109375, 33250.75390625], [257.1183776855469, 283299.96875], [261.1125793457031, 53833.7265625], [263.0706481933594, 13098.89453125], [263.1652526855469, 2328869.25], [307.155029296875, 2709849.75], [340.162841796875, 20725.9609375], [344.12353515625, 16151.01171875], [355.18798828125, 27964.765625], [481.2954406738281, 134472.734375], [525.2830200195312, 23721.890625], [569.2725219726562, 112712.671875]], "ms2_explained_intensity": 0.9821}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/358 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylhypophysciosporin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(OC)C(C)=C2OC(C(C)=C(C(OC)=O)C(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "406.082", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718785", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "405.073944", "FORMULA": "C20H19ClO7", "INCHI": "InChI=1S/C20H19ClO7/c1-7-12-15(10(4)16(25-5)13(7)21)27-17-8(2)11(19(23)26-6)14(22)9(3)18(17)28-20(12)24/h22H,1-6H3", "INCHIAUX": "GSOVLANTSDODFF-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][O][O][C][Branch2][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][O]", "SPLASH": "splash10-0bvi-0195500000-16e853e187597e33c90b"}, "peaks": [[79.01911163330078, 21503.423828125], [89.03937530517578, 11871.0078125], [117.0346908569336, 18992.2578125], [142.04283142089844, 8743.767578125], [149.06068420410156, 86915.2734375], [153.01124572753906, 57832.55078125], [154.01905822753906, 35674.453125], [155.0505828857422, 9787.412109375], [156.0580596923828, 35503.046875], [171.02133178710938, 16822.5078125], [178.01942443847656, 75987.1484375], [180.05831909179688, 9299.689453125], [183.02188110351562, 52142.66796875], [183.0450439453125, 25151.724609375], [184.0528564453125, 25887.05078125], [192.03485107421875, 30554.189453125], [194.0743865966797, 11254.33203125], [195.0821990966797, 16571.005859375], [197.00096130371094, 27929.46875], [205.00558471679688, 11755.7177734375], [206.01470947265625, 34663.75], [207.02259826660156, 16260.9541015625], [208.0535888671875, 14051.677734375], [210.0089569091797, 9487.716796875], [211.04098510742188, 10789.1748046875], [211.07412719726562, 6958.68408203125], [219.02194213867188, 44759.44921875], [220.02955627441406, 52804.03515625], [221.06117248535156, 18941.99609375], [222.0693359375, 15298.869140625], [223.01695251464844, 42895.703125], [223.0767822265625, 15727.107421875], [226.66380310058594, 8333.1669921875], [233.00091552734375, 17810.57421875], [234.00930786132812, 85811.5234375], [235.01687622070312, 43422.3125], [237.03311157226562, 17808.0625], [243.02423095703125, 9422.2734375], [245.03773498535156, 15644.896484375], [247.01707458496094, 78606.3203125], [248.02488708496094, 45688.28125], [249.0327911376953, 32470.525390625], [257.03717041015625, 35492.7734375], [259.055419921875, 9865.0078125], [260.99554443359375, 9676.29296875], [266.0938720703125, 10519.0810546875], [271.0167541503906, 18503.79296875], [273.03277587890625, 31896.1640625], [276.01947021484375, 935717.75], [285.0329284667969, 12435.0634765625], [286.03961181640625, 43383.875], [287.0481262207031, 112020.4453125], [287.085693359375, 12957.5166015625], [288.0555725097656, 18066.09765625], [291.0429382324219, 750660.6875], [301.0635681152344, 11123.1298828125], [302.0708923339844, 12968.3515625], [313.0255432128906, 13452.3388671875], [314.0352478027344, 305986.875], [315.04296875, 28730.318359375], [329.059326171875, 171518.34375], [331.0385437011719, 49304.93359375], [345.05462646484375, 21754.7578125], [346.0608825683594, 393083.375], [358.0236511230469, 71485.46875], [361.08453369140625, 528322.0], [373.0489807128906, 90955.0859375], [376.2536315917969, 7968.2294921875], [405.0743408203125, 1634101.5]], "ms2_explained_intensity": 0.7488}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/359 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylhypoprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC(C(OC1=C(O2)C(C)=C(C(C(O)=O)=C1C)O)=C3C2=O)=C(C=C3C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "358.105", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718786", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "357.096733", "FORMULA": "C19H18O7", "INCHI": "InChI=1S/C19H18O7/c1-7-6-11(24-5)8(2)15-12(7)19(23)26-17-10(4)14(20)13(18(21)22)9(3)16(17)25-15/h6,20H,1-5H3,(H,21,22)", "INCHIAUX": "KTQOYYBFIJKYGT-UHFFFAOYSA-N", "SELFIES": "[C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][O][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][=N][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][O][C][O][=C][C][Ring1][=N][=O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C]", "SPLASH": "splash10-0a4i-0096000000-2f7f75af436a65a4470c"}, "peaks": [[60.0820426940918, 824331.125], [73.34606170654297, 767953.25], [91.05575561523438, 793723.1875], [119.05066680908203, 2501161.25], [149.06036376953125, 1713622.25], [173.06106567382812, 1099990.75], [195.0802459716797, 803901.625], [196.05458068847656, 941971.125], [201.05557250976562, 1671635.625], [211.0765380859375, 11445563.0], [223.07777404785156, 1638262.375], [225.0926513671875, 5319372.0], [239.07199096679688, 7218655.5], [242.05787658691406, 1200286.25], [252.0792236328125, 1510695.0], [253.08731079101562, 5503006.0], [254.06021118164062, 1661442.125], [254.09481811523438, 35168140.0], [257.0821228027344, 4174862.25], [269.11846923828125, 37565188.0], [295.0977783203125, 2084358.5], [298.0849914550781, 4403157.0], [313.1083984375, 8843712.0], [357.0976867675781, 77717976.0]], "ms2_explained_intensity": 0.6338}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/360 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "1'-Methyl hypothamnolate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(OC)=CC(C)=C1C(OC2=C(O)C(C)=C(O)C(C(OC)=O)=C2C)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "420.106", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718787", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "419.097391", "FORMULA": "C20H20O10", "INCHI": "InChI=1S/C20H20O10/c1-7-6-10(28-4)13(18(24)25)16(23)11(7)20(27)30-17-8(2)12(19(26)29-5)14(21)9(3)15(17)22/h6,21-23H,1-5H3,(H,24,25)", "INCHIAUX": "OCFFBUSZWOBIBE-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][N][C][Branch2][Ring1][N][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Ring1][=N][C][=O]", "SPLASH": "splash10-00or-0910200000-43aa7fa6341071847993"}, "peaks": [[74.81790161132812, 275145.3125], [95.0504379272461, 1295787.75], [112.8761978149414, 216282.5], [123.0451889038086, 8869236.0], [135.04518127441406, 6709001.0], [141.0553436279297, 346284.84375], [147.337158203125, 221862.65625], [150.89984130859375, 241897.8125], [151.03993225097656, 2089286.5], [179.03504943847656, 21759330.0], [211.06146240234375, 3929749.5], [299.0913391113281, 856146.0625], [387.0718078613281, 3232306.75], [419.0979919433594, 13408049.0]], "ms2_explained_intensity": 0.7736}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/361 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylimbricaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(OC2=CC(CCC)=C(C(O)=O)C(OC)=C2)=O)C(O)=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718788", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.191398", "FORMULA": "C24H30O7", "INCHI": "InChI=1S/C24H30O7/c1-5-7-8-10-16-11-17(29-3)13-19(25)21(16)24(28)31-18-12-15(9-6-2)22(23(26)27)20(14-18)30-4/h11-14,25H,5-10H2,1-4H3,(H,26,27)", "INCHIAUX": "VELDBYRSGFOPRN-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring1][=C][=O][C][Branch1][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-0aor-0970000000-f084c58e1511a475a9d8"}, "peaks": [[82.01618957519531, 104293.140625], [108.02204132080078, 130269.625], [118.58085632324219, 100152.921875], [122.03743743896484, 3885707.25], [135.04551696777344, 147570.96875], [136.72833251953125, 109852.53125], [149.31919860839844, 85422.8828125], [150.06871032714844, 3669177.5], [159.82467651367188, 90922.671875], [165.0922088623047, 6249100.5], [178.0996551513672, 126877.4609375], [189.09121704101562, 134794.984375], [193.12490844726562, 108956.6484375], [209.08209228515625, 11124424.0], [235.01992797851562, 97280.671875], [254.09605407714844, 109545.28125], [270.1271057128906, 220452.03125], [276.8298645019531, 91633.5], [326.1873474121094, 172594.328125], [341.2122802734375, 283453.15625], [429.193115234375, 276725.34375]], "ms2_explained_intensity": 0.9686}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/362 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylimbricaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O)C(OC)=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718789", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.190669", "FORMULA": "C24H30O7", "INCHI": "InChI=1S/C24H30O7/c1-5-7-8-10-16-11-17(29-3)14-20(30-4)22(16)24(28)31-18-12-15(9-6-2)21(23(26)27)19(25)13-18/h11-14,25H,5-10H2,1-4H3,(H,26,27)", "INCHIAUX": "KBVDMKSKKJNJIA-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][=O][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-004i-0115900000-a87cb5bc28833fc2cac5"}, "peaks": [[104.46307373046875, 490964.71875], [107.08663177490234, 562358.1875], [109.0661392211914, 788929.5625], [122.03704071044922, 2475682.25], [133.06573486328125, 525034.75], [136.0528564453125, 1230477.375], [138.36558532714844, 534011.9375], [150.06918334960938, 1390428.75], [151.0765380859375, 18724576.0], [162.1051483154297, 3968586.5], [165.09263610839844, 1588617.25], [175.11293029785156, 535891.0], [177.12875366210938, 2997546.0], [207.13906860351562, 3071351.0], [208.0506134033203, 459351.25], [217.12472534179688, 501369.125], [251.13015747070312, 1924290.25], [253.08831787109375, 3573770.0], [253.12025451660156, 820462.125], [259.1335754394531, 1446238.25], [265.12432861328125, 1074740.625], [267.06396484375, 526238.75], [281.11932373046875, 927445.1875], [283.13531494140625, 1383104.375], [285.1855773925781, 1357378.625], [294.1626892089844, 3348823.5], [298.1577453613281, 1664140.875], [309.11419677734375, 790032.25], [309.186279296875, 3986192.5], [311.1649475097656, 1990573.75], [323.12689208984375, 742808.9375], [325.181640625, 1147766.875], [326.1889953613281, 5985506.5], [337.14642333984375, 590319.25], [338.1520690917969, 7610558.5], [341.2117919921875, 7728203.0], [353.1754455566406, 67887024.0], [385.2019348144531, 11536045.0], [429.19146728515625, 195901104.0], [430.1925354003906, 647827.5625]], "ms2_explained_intensity": 0.4544}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/363 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylisohyperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC(CCCCCCC)=C1C(OC2=CC(OC)=C(C(O)=O)C(CCCCC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "486.262", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718790", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "485.253989", "FORMULA": "C28H38O7", "INCHI": "InChI=1S/C28H38O7/c1-5-7-9-10-12-14-19-15-21(33-3)17-23(29)25(19)28(32)35-22-16-20(13-11-8-6-2)26(27(30)31)24(18-22)34-4/h15-18,29H,5-14H2,1-4H3,(H,30,31)", "INCHIAUX": "LKOJKGNNZIVUPS-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring1][#C][C][Branch2][Ring1][N][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][S][=O]", "SPLASH": "splash10-000l-0790000000-87d4dd2d2db1cd1372c5"}, "peaks": [[64.34921264648438, 16553.521484375], [73.47663879394531, 14853.55859375], [122.03740692138672, 415428.9375], [135.04591369628906, 47031.61328125], [136.05345153808594, 29180.544921875], [149.0609588623047, 26527.625], [178.10008239746094, 84765.8125], [193.1048126220703, 10180.552734375], [193.12347412109375, 949689.0], [237.11337280273438, 1758144.75], [298.15716552734375, 29502.474609375], [326.1894836425781, 27792.048828125], [397.27410888671875, 63613.63671875], [485.2560729980469, 71994.984375]], "ms2_explained_intensity": 0.968}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/364 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylisohyperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(O)=C(C(O)=O)C(CCCCC)=C1)C2=C(CCCCCCC)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "486.262", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718791", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "485.253470", "FORMULA": "C28H38O7", "INCHI": "InChI=1S/C28H38O7/c1-5-7-9-10-12-14-20-15-21(33-3)18-24(34-4)26(20)28(32)35-22-16-19(13-11-8-6-2)25(27(30)31)23(29)17-22/h15-18,29H,5-14H2,1-4H3,(H,30,31)", "INCHIAUX": "PCNXXQFKKCZLLL-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][#C][C][=C][Branch1][Branch2][C][C][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][O][C]", "SPLASH": "splash10-000i-0000900000-ff6a7c808f214c644c99"}, "peaks": [[62.97932052612305, 114117.890625], [72.99728393554688, 132010.5625], [116.46607971191406, 136673.078125], [122.03770446777344, 158481.0], [124.33442687988281, 105720.09375], [133.06500244140625, 162055.4375], [136.0535888671875, 198298.3125], [161.09869384765625, 133210.234375], [179.1078338623047, 1072114.5], [205.16026306152344, 209345.21875], [225.0585479736328, 138759.640625], [235.1715850830078, 181339.53125], [279.1614685058594, 113037.0625], [281.119384765625, 313096.78125], [309.147705078125, 133309.25], [326.1882629394531, 206595.875], [338.1487731933594, 134733.46875], [350.2206115722656, 125258.3359375], [365.2482604980469, 325140.78125], [394.216064453125, 328379.46875], [397.27569580078125, 535170.0625], [409.238037109375, 4295238.5], [441.2637023925781, 1117027.5], [485.2543029785156, 23283832.0]], "ms2_explained_intensity": 0.2818}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/365 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl isohyperplanaiate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC1=CC(CCCCCCC)=C(C(OC2=CC(OC)=C(C(CCCCC)=C2)C(OC)=O)=O)C(OC)=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "514.293", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718792", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "515.299536", "FORMULA": "C30H42O7", "INCHI": "InChI=1S/C30H42O7/c1-7-9-11-12-14-16-21-17-23(33-3)19-25(34-4)28(21)30(32)37-24-18-22(15-13-10-8-2)27(29(31)36-6)26(20-24)35-5/h17-20H,7-16H2,1-6H3", "INCHIAUX": "BVCZPLDJJPUQDF-UHFFFAOYSA-N", "SELFIES": "[C][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch2][Ring2][C][C][Branch2][Ring1][=N][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][N][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][=N][C][Branch1][Ring1][O][C][=O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring1]", "SPLASH": "splash10-03di-0490010000-6258348304ec60a5dc2f"}, "peaks": [[54.91240310668945, 47500.5], [55.789432525634766, 55093.41015625], [91.05427551269531, 231444.8125], [95.04926300048828, 62024.36328125], [120.0578842163086, 55484.44140625], [121.06497955322266, 246059.140625], [133.06399536132812, 62124.56640625], [135.07969665527344, 97557.6875], [136.05178833007812, 154906.5], [145.06475830078125, 70348.15625], [147.04368591308594, 106563.6328125], [147.08233642578125, 50901.23828125], [149.05926513671875, 110069.6875], [151.07542419433594, 351081.84375], [158.0723419189453, 84671.890625], [159.08065795898438, 100318.21875], [160.05044555664062, 57078.56640625], [161.0595245361328, 168178.796875], [162.06787109375, 290771.125], [163.038330078125, 61397.3671875], [163.07513427734375, 147836.59375], [164.04705810546875, 65863.6953125], [165.09085083007812, 87618.9765625], [174.06764221191406, 167636.859375], [175.07489013671875, 157946.0], [176.08349609375, 79797.5546875], [177.0546875, 482988.5], [177.09060668945312, 151725.96875], [178.0626983642578, 230085.515625], [179.0703125, 220782.515625], [187.07638549804688, 66946.15625], [188.08364868164062, 111816.109375], [189.09132385253906, 368303.6875], [191.07000732421875, 113722.375], [192.07896423339844, 144449.53125], [193.0848846435547, 131129.375], [201.09129333496094, 64204.9296875], [202.09750366210938, 98320.4296875], [203.10574340820312, 116572.484375], [263.1641540527344, 10074421.0], [266.18927001953125, 51971.1015625], [266.3814697265625, 55046.203125], [309.0014343261719, 50783.4609375], [483.2785949707031, 92685.828125], [515.300537109375, 2123591.0]], "ms2_explained_intensity": 0.8699}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/366 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylisopseudocyphellarin A", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C)C(O)=C(C=O)C(C)=C1C(OC2=C(C)C(OC)=C(C(OC)=O)C(C)=C2C)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718793", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.138630", "FORMULA": "C22H24O8", "INCHI": "InChI=1S/C22H24O8/c1-9-10(2)19(13(5)20(28-6)16(9)21(26)29-7)30-22(27)15-11(3)14(8-23)17(24)12(4)18(15)25/h8,24-25H,1-7H3", "INCHIAUX": "ZHBJFQGELYBOFX-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][=C][Ring1][O][C][Branch2][Ring1][=N][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][=C][C][=O]", "SPLASH": "splash10-006x-0940200000-ad99d1ee418c609c684c"}, "peaks": [[52.60368347167969, 234328.0625], [55.46634292602539, 231504.875], [65.00337219238281, 458084.3125], [68.99845123291016, 275927.90625], [79.01907348632812, 479416.53125], [91.05513763427734, 319297.6875], [105.03462219238281, 869176.875], [107.01400756835938, 556747.625], [119.05021667480469, 932218.75], [134.0738983154297, 972529.5], [135.08206176757812, 422772.59375], [137.5092010498047, 321562.65625], [146.02793884277344, 230174.0], [147.0450439453125, 2273132.0], [149.0609893798828, 1726001.375], [163.0763702392578, 1269796.625], [163.8126220703125, 231191.890625], [165.0106658935547, 241819.03125], [176.0481719970703, 1022570.0625], [191.03497314453125, 27092956.0], [208.07464599609375, 685820.6875], [223.0975341796875, 18459946.0], [316.93707275390625, 238642.140625], [371.149169921875, 401464.5], [415.13946533203125, 10761015.0]], "ms2_explained_intensity": 0.8234}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/367 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl lecanorate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "332.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718794", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "331.082213", "FORMULA": "C17H16O7", "INCHI": "InChI=1S/C17H16O7/c1-8-4-10(18)6-12(19)15(8)17(22)24-11-5-9(2)14(13(20)7-11)16(21)23-3/h4-7,18-20H,1-3H3", "INCHIAUX": "JZEXCFQVLKNNQY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=Branch2][Ring1][#C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][O][O]", "SPLASH": "splash10-0002-0910000000-c944603ca72acca4bb9d"}, "peaks": [[65.00335693359375, 175862.53125], [77.03937530517578, 44238.5234375], [91.45527648925781, 40086.1328125], [102.61815643310547, 43578.15625], [105.03466033935547, 2372404.25], [119.21491241455078, 45960.77734375], [121.02972412109375, 44470.6328125], [149.02447509765625, 6436393.0], [167.0350799560547, 229340.34375], [181.0511474609375, 116139.1640625], [205.81036376953125, 45622.80078125], [211.07765197753906, 90517.390625], [212.16908264160156, 47972.71875], [255.06594848632812, 550511.6875], [280.9044494628906, 45253.98046875], [299.0559387207031, 466927.9375], [331.08245849609375, 693278.3125]], "ms2_explained_intensity": 0.9163}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/368 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methyllecanoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=CC(O)=C1C(OC2=CC(OC)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "332.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718795", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "331.082249", "FORMULA": "C17H16O7", "INCHI": "InChI=1S/C17H16O7/c1-8-4-10(18)6-12(19)14(8)17(22)24-11-5-9(2)15(16(20)21)13(7-11)23-3/h4-7,18-19H,1-3H3,(H,20,21)", "INCHIAUX": "UTRDBWSXSQQDOY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][N][=O]", "SPLASH": "splash10-00kb-0900000000-f08ff780d293b3d97fe4"}, "peaks": [[76.93394470214844, 118542.7265625], [81.03473663330078, 259477.0], [105.03463745117188, 2508294.5], [121.02984619140625, 114568.8125], [122.03793334960938, 427025.1875], [123.04515075683594, 654768.125], [137.06109619140625, 332070.59375], [149.0244903564453, 5978530.0], [167.0349884033203, 3690099.75], [181.05059814453125, 594865.875], [223.42311096191406, 124106.1328125]], "ms2_explained_intensity": 0.9836}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/369 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methyllecanoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=CC(OC)=C1C(OC2=CC(O)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "332.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718796", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "331.082554", "FORMULA": "C17H16O7", "INCHI": "InChI=1S/C17H16O7/c1-8-4-10(18)6-13(23-3)15(8)17(22)24-11-5-9(2)14(16(20)21)12(19)7-11/h4-7,18-19H,1-3H3,(H,20,21)", "INCHIAUX": "HITLOWFKFPUYRR-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O]", "SPLASH": "splash10-014j-0900000000-157227694e98a48ec474"}, "peaks": [[64.44927978515625, 569386.125], [65.00322723388672, 783024.6875], [77.03951263427734, 768970.4375], [79.0553970336914, 1953720.75], [81.03472900390625, 2194755.75], [87.64776611328125, 532669.125], [105.03465270996094, 82134120.0], [121.02922821044922, 1139397.625], [122.03728485107422, 845680.75], [123.04524230957031, 9100469.0], [123.05584716796875, 902791.4375], [149.0244598388672, 163567808.0], [167.03501892089844, 165472832.0], [331.08245849609375, 37861444.0]], "ms2_explained_intensity": 0.9148}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/370 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methyllividic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(CC(CCCCC)=O)C=C(OC)C(OC)=C2OC(C(CCCCC)=C(C(O)=O)C(O)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "514.22", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718797", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "513.211911", "FORMULA": "C28H34O9", "INCHI": "InChI=1S/C28H34O9/c1-5-7-9-11-17(29)13-16-14-20(34-3)25(35-4)26-22(16)28(33)36-21-15-19(30)23(27(31)32)18(24(21)37-26)12-10-8-6-2/h14-15,30H,5-13H2,1-4H3,(H,31,32)", "INCHIAUX": "SQKXUQSYGNLXLX-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring2][Ring2]", "SPLASH": "splash10-03di-0134970000-64219fb78333862201ef"}, "peaks": [[65.74946594238281, 325469.625], [133.10194396972656, 1936991.0], [137.02389526367188, 394184.34375], [137.92909240722656, 367203.125], [164.01263427734375, 338200.53125], [187.45513916015625, 318808.15625], [198.0312042236328, 354853.03125], [207.10403442382812, 373650.375], [209.3479461669922, 311581.40625], [211.04052734375, 462488.78125], [212.0477294921875, 590120.5], [225.05604553222656, 903125.8125], [252.56248474121094, 365817.875], [253.05047607421875, 3112927.75], [254.0583038330078, 469809.6875], [267.0658264160156, 513911.09375], [268.11138916015625, 503654.6875], [269.0838623046875, 367246.71875], [296.1045837402344, 406034.53125], [297.1133728027344, 862305.375], [311.1296691894531, 816017.9375], [312.1384582519531, 683379.0625], [339.1236267089844, 610680.875], [347.7511291503906, 294221.40625], [355.1131286621094, 423464.625], [367.1528015136719, 756376.375], [386.20831298828125, 1272215.75], [395.1278991699219, 508853.71875], [395.1866760253906, 6043190.0], [401.2376708984375, 442388.6875], [410.2089538574219, 7838824.5], [412.1901550292969, 2021185.0], [425.2334899902344, 5605624.0], [427.2114562988281, 2116234.0], [439.1758117675781, 1087420.875], [454.19757080078125, 418187.59375], [469.22265625, 2874783.75], [513.2125244140625, 17877598.0]], "ms2_explained_intensity": 0.6875}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/371 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "O-Methylmelacarpic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C3=C(CCCCCCC)C(C(O)=O)=C(OC)C=C3OC2=CC(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "384.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718798", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "383.186222", "FORMULA": "C23H28O5", "INCHI": "InChI=1S/C23H28O5/c1-5-6-7-8-9-10-16-21-19(13-17(27-4)22(16)23(24)25)28-18-12-15(26-3)11-14(2)20(18)21/h11-13H,5-10H2,1-4H3,(H,24,25)", "INCHIAUX": "XSZXUMRRRXNNJC-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][O][C][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O]", "SPLASH": "splash10-0a4r-0089000000-8ce2f3dbdf2bcc7991a4"}, "peaks": [[68.92915344238281, 44153.58203125], [71.14972686767578, 39624.65625], [104.1043701171875, 39399.25390625], [178.7130889892578, 45381.75], [183.04449462890625, 57372.4765625], [196.05311584472656, 73402.96875], [197.06076049804688, 308666.0625], [207.04466247558594, 274536.65625], [209.06101989746094, 68804.6171875], [210.0687713623047, 952056.625], [211.04054260253906, 89526.8125], [223.0403594970703, 111020.2109375], [223.07656860351562, 1488153.375], [225.05545043945312, 443972.125], [226.06298828125, 82925.75], [237.09298706054688, 178642.546875], [238.0636444091797, 1389385.875], [240.07933044433594, 894554.125], [252.07884216308594, 151053.203125], [253.08766174316406, 882131.9375], [253.12123107910156, 52899.109375], [254.0946807861328, 48549.88671875], [255.10284423828125, 418242.96875], [265.1232604980469, 60691.69140625], [267.10302734375, 126542.734375], [294.1633605957031, 172565.640625], [309.1863708496094, 3710061.0], [314.9635925292969, 42899.984375], [323.16632080078125, 70350.4921875], [324.17364501953125, 347538.84375], [339.1963806152344, 2494182.75], [383.1864013671875, 1356658.75]], "ms2_explained_intensity": 0.9051}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/372 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 2-O-methyldivaricatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCC)=C(C(OC)=O)C(O)=C1)C2=C(CCC)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718799", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.176084", "FORMULA": "C23H28O7", "INCHI": "InChI=1S/C23H28O7/c1-6-8-14-11-17(12-18(24)20(14)22(25)29-5)30-23(26)21-15(9-7-2)10-16(27-3)13-19(21)28-4/h10-13,24H,6-9H2,1-5H3", "INCHIAUX": "BBCYYFOPQMRFLV-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][Ring1][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C]", "SPLASH": "splash10-014i-0313900000-200b83b9d885771e22e7"}, "peaks": [[65.00318908691406, 27911.046875], [68.99871063232422, 22749.607421875], [85.7999267578125, 23799.5234375], [91.01930236816406, 170267.65625], [99.00881958007812, 116511.3828125], [103.44284057617188, 29238.11328125], [109.06593322753906, 25377.806640625], [121.02963256835938, 47544.0078125], [122.03756713867188, 70596.6640625], [131.036376953125, 22416.55859375], [133.06629943847656, 139029.8125], [134.0736541748047, 150124.71875], [135.04498291015625, 46419.70703125], [136.05288696289062, 82140.0546875], [147.0823211669922, 27640.400390625], [149.0618133544922, 28574.634765625], [149.097412109375, 280864.0], [149.11170959472656, 33703.75390625], [149.8372344970703, 26204.3203125], [150.03326416015625, 54374.52734375], [151.04078674316406, 24465.384765625], [151.07666015625, 40111.8125], [161.02342224121094, 41061.17578125], [163.04019165039062, 40898.015625], [163.0766143798828, 62290.38671875], [165.09228515625, 61899.87890625], [177.05575561523438, 1139383.25], [177.09051513671875, 41482.16796875], [178.06448364257812, 111630.0078125], [179.10787963867188, 266213.15625], [190.06422424316406, 42143.8046875], [191.07171630859375, 33606.33203125], [208.07366943359375, 151658.90625], [209.0822296142578, 291758.28125], [223.09799194335938, 247350.234375], [224.0467987060547, 24544.744140625], [228.11671447753906, 47835.91796875], [231.10311889648438, 34171.45703125], [235.06101989746094, 22820.447265625], [241.123291015625, 28249.32421875], [245.1188507080078, 184121.0], [253.08761596679688, 55281.48828125], [257.0828857421875, 37522.828125], [266.12921142578125, 28412.369140625], [268.1090087890625, 38426.51953125], [271.5008239746094, 25151.84375], [281.15496826171875, 29182.228515625], [283.13372802734375, 86812.1328125], [293.0804138183594, 32826.21875], [295.0980529785156, 40174.66796875], [296.10504150390625, 29114.849609375], [299.1312561035156, 27896.736328125], [300.1368713378906, 68528.40625], [309.11334228515625, 70739.7734375], [310.11962890625, 33455.6640625], [313.1086730957031, 51980.640625], [315.1600646972656, 105598.734375], [323.1278381347656, 81182.7109375], [324.13677978515625, 162736.359375], [325.1452331542969, 244677.90625], [339.1597595214844, 214363.515625], [341.1379699707031, 70499.203125], [351.12261962890625, 295371.53125], [355.1526184082031, 61876.80078125], [356.16168212890625, 66014.296875], [368.1266174316406, 104238.3125], [371.1319885253906, 34158.7421875], [371.1871643066406, 315506.84375], [383.14996337890625, 1461587.25], [415.1759948730469, 7801354.5], [416.18231201171875, 39612.30859375]], "ms2_explained_intensity": 0.5002}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/373 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 2-O-methyleriodermate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(C)C(C)=C(C(OC)=O)C(O)=C1C)C2=C(C)C(Cl)=C(O)C(C)=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "422.113", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718800", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "421.105377", "FORMULA": "C21H23ClO7", "INCHI": "InChI=1S/C21H23ClO7/c1-8-9(2)18(11(4)16(23)13(8)20(25)28-7)29-21(26)14-10(3)15(22)17(24)12(5)19(14)27-6/h23-24H,1-7H3", "INCHIAUX": "VKNWRQWOWXLHNW-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][N][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][Ring1][=N][C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch2][O][C]", "SPLASH": "splash10-0a6r-1970100000-928104d0de2e6139bcfc"}, "peaks": [[53.0286865234375, 5628.0732421875], [55.01893615722656, 28998.5703125], [81.47174835205078, 5265.20751953125], [133.06578063964844, 63590.8359375], [177.05581665039062, 165326.40625], [177.07443237304688, 10428.140625], [209.0818634033203, 184868.84375], [209.10687255859375, 10033.7509765625], [233.13735961914062, 5008.4326171875], [248.2349853515625, 5268.0185546875], [421.1040344238281, 29542.802734375]], "ms2_explained_intensity": 0.8713}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/374 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 2'-O-methyleriodermate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(C)C(C)=C(C(OC)=O)C(OC)=C1C)C2=C(C)C(Cl)=C(O)C(C)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "422.113", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718801", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "421.105621", "FORMULA": "C21H23ClO7", "INCHI": "InChI=1S/C21H23ClO7/c1-8-9(2)18(12(5)19(27-6)14(8)20(25)28-7)29-21(26)13-10(3)15(22)17(24)11(4)16(13)23/h23-24H,1-7H3", "INCHIAUX": "MMOXVSMGSYNLDI-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=N][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][=C][C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch2][O]", "SPLASH": "splash10-0002-0900000000-d7fc247723826fc655b3"}, "peaks": [[56.825775146484375, 11632.302734375], [65.0033187866211, 35731.58984375], [70.71339416503906, 11996.0732421875], [74.01638793945312, 19925.369140625], [89.03984832763672, 34752.328125], [97.35205078125, 13081.0634765625], [99.86662292480469, 14913.630859375], [102.01111602783203, 33740.26171875], [117.03472900390625, 129735.3359375], [119.01407623291016, 16314.1005859375], [153.0113067626953, 997541.25], [177.05520629882812, 20847.158203125], [197.00106811523438, 4324682.5], [209.08267211914062, 31029.80859375], [215.01161193847656, 72027.75], [421.10626220703125, 17309.52734375]], "ms2_explained_intensity": 0.9881}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/375 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 4-O-methyleriodermate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(C)C(C)=C(C(OC)=O)C(O)=C1C)C2=C(C)C(Cl)=C(OC)C(C)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "422.113", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718802", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "421.105652", "FORMULA": "C21H23ClO7", "INCHI": "InChI=1S/C21H23ClO7/c1-8-9(2)18(11(4)16(23)13(8)20(25)28-7)29-21(26)14-10(3)15(22)19(27-6)12(5)17(14)24/h23-24H,1-7H3", "INCHIAUX": "ZTOKFCJAGRAWHH-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][N][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][Ring1][=N][C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][O][O]", "SPLASH": "splash10-056r-2940000000-f58fc9ae38ba64965b2f"}, "peaks": [[55.01892852783203, 112507.0078125], [55.022178649902344, 8122.81591796875], [66.57330322265625, 5785.83251953125], [66.94126892089844, 5400.53857421875], [70.15786743164062, 5443.1171875], [80.9652328491211, 75382.1328125], [80.9712142944336, 6465.99853515625], [96.9049072265625, 5537.89013671875], [105.07132720947266, 6933.583984375], [118.04170227050781, 9508.93359375], [133.06594848632812, 226978.84375], [177.05577087402344, 707092.5625], [195.06553649902344, 12240.7861328125], [197.00155639648438, 6724.134765625], [209.08192443847656, 440006.0625], [243.61180114746094, 7174.45703125], [345.0895080566406, 19198.439453125], [377.11541748046875, 7474.931640625], [421.10491943359375, 13023.650390625], [421.2256774902344, 29934.619140625], [428.46868896484375, 5270.37158203125]], "ms2_explained_intensity": 0.9024}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/376 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 2''-O-methylgyrophorate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=CC(C)=C1C(OC2=CC(O)=C(C(OC3=CC(OC)=C(C(OC)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "496.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718803", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "495.128984", "FORMULA": "C26H24O10", "INCHI": "InChI=1S/C26H24O10/c1-12-6-15(27)9-18(28)21(12)25(31)35-16-7-13(2)22(19(29)10-16)26(32)36-17-8-14(3)23(24(30)34-5)20(11-17)33-4/h6-11,27-29H,1-5H3", "INCHIAUX": "NFEILIBJACPGRP-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch2][Ring2][P][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][=N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][=O]", "SPLASH": "splash10-0002-0911000000-8cdf8b094ace85667332"}, "peaks": [[65.00346374511719, 46927.0546875], [77.03955078125, 28292.373046875], [105.03462219238281, 1433684.375], [117.22575378417969, 28432.439453125], [149.02444458007812, 4220811.0], [167.03529357910156, 187112.75], [178.03790283203125, 23412.728515625], [211.0769500732422, 26442.654296875], [228.8196563720703, 22748.140625], [255.0663299560547, 373461.96875], [258.107421875, 22029.576171875], [287.126953125, 25479.7890625], [299.0558776855469, 592742.0], [345.09747314453125, 675078.5625], [362.7105712890625, 21283.265625]], "ms2_explained_intensity": 0.9876}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/377 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 3'-methyllecanorate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=CC(O)=C1C(OC2=C(C)C(O)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "332.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718804", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "331.082692", "FORMULA": "C17H16O7", "INCHI": "InChI=1S/C17H16O7/c1-7-4-10(18)6-11(19)13(7)17(23)24-12-5-8(2)14(16(21)22)15(20)9(12)3/h4-6,18-20H,1-3H3,(H,21,22)", "INCHIAUX": "PHRVMXJRNDCKTH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][N][=O]", "SPLASH": "splash10-001i-0900000000-bfa0b641227927dee1a5"}, "peaks": [[51.212547302246094, 9671.119140625], [55.01903533935547, 50891.20703125], [77.0396499633789, 9928.2529296875], [77.81314849853516, 8349.6435546875], [81.03472900390625, 38382.4609375], [93.0710678100586, 64785.46484375], [95.05009460449219, 18445.833984375], [105.0345687866211, 85005.9296875], [117.90452575683594, 9029.3916015625], [119.05029296875, 90923.2421875], [123.04535675048828, 25627.4375], [130.69944763183594, 12749.669921875], [137.06088256835938, 279032.625], [149.02455139160156, 209345.9375], [163.04034423828125, 120391.703125], [167.02200317382812, 7599.8681640625], [167.03514099121094, 244076.984375], [181.05075073242188, 1914866.625], [184.8761444091797, 9639.9072265625], [266.45367431640625, 8598.2587890625], [290.98797607421875, 12366.2177734375], [302.8137512207031, 15900.4287109375], [310.9925842285156, 11191.904296875], [330.9792785644531, 45799.7578125], [331.0810852050781, 155533.703125]], "ms2_explained_intensity": 0.9114}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/378 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 7-O-methylnorascomatate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(OC)=O)C(C)=C(C2=C(C)C=C(OC)C=C2O3)C3=C1", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "300.1", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718805", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "301.107205", "FORMULA": "C17H16O5", "INCHI": "InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)16-9(2)15(17(19)21-4)11(18)7-13(16)22-12/h5-7,18H,1-4H3", "INCHIAUX": "FZXGYDDZQUQTJO-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Branch1][P][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C][Ring1][C][=C][Ring2][Ring1][Branch1]", "SPLASH": "splash10-0gb9-0394000000-6aa565420555b64bdd9a"}, "peaks": [[129.07028198242188, 176193.75], [135.02542114257812, 172131.09375], [141.0701141357422, 268124.25], [142.07781982421875, 355984.71875], [152.0625, 197699.078125], [153.0698699951172, 665466.6875], [154.07774353027344, 208547.03125], [155.0864715576172, 262628.875], [158.07235717773438, 219283.953125], [169.06455993652344, 704615.0625], [170.0733642578125, 1392444.125], [171.07955932617188, 213708.5625], [181.06422424316406, 629374.6875], [182.07205200195312, 789240.375], [183.0440216064453, 1097356.0], [184.05271911621094, 234892.859375], [185.0963134765625, 559842.375], [195.0811309814453, 243071.828125], [197.0596160888672, 999147.875], [198.0675506591797, 10401307.0], [199.07554626464844, 680786.875], [211.0390167236328, 219957.484375], [211.07568359375, 436940.4375], [212.08224487304688, 507823.40625], [213.09095764160156, 2836575.25], [225.05465698242188, 347550.71875], [226.06210327148438, 2392556.5], [226.1009063720703, 205308.59375], [227.07081604003906, 2411756.25], [241.08580017089844, 3586687.25], [242.0936279296875, 3370881.5], [254.05743408203125, 717827.25], [257.1184997558594, 533850.8125], [269.08074951171875, 40588064.0], [286.0843200683594, 397900.21875], [287.0909729003906, 1742822.125], [301.10711669921875, 28888278.0]], "ms2_explained_intensity": 0.735}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/379 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 2-O-methylperlatolate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(O)=C(C(OC)=O)C(CCCCC)=C1)C2=C(OC)C=C(OC)C=C2CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.246", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718806", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.237762", "FORMULA": "C27H36O7", "INCHI": "InChI=1S/C27H36O7/c1-6-8-10-12-18-15-21(16-22(28)24(18)26(29)33-5)34-27(30)25-19(13-11-9-7-2)14-20(31-3)17-23(25)32-4/h14-17,28H,6-13H2,1-5H3", "INCHIAUX": "LJLATCFRLFOQFC-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][N][O][C][=C][C][Branch1][C][O][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][S][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][C][C][C]", "SPLASH": "splash10-00di-0000900000-5946e9198762295844a8"}, "peaks": [[87.20975494384766, 26558.44921875], [136.05372619628906, 28096.90625], [161.09857177734375, 29979.041015625], [162.10450744628906, 52071.08203125], [177.12872314453125, 47220.390625], [205.08639526367188, 179693.5625], [207.13824462890625, 34732.3984375], [237.11495971679688, 36582.9453125], [251.12997436523438, 48696.6171875], [273.1493835449219, 46220.90234375], [381.2055358886719, 36924.23046875], [395.2225036621094, 54210.5546875], [407.1858825683594, 71763.328125], [427.2490539550781, 92356.2265625], [439.2132568359375, 313077.84375], [468.03564453125, 26598.671875], [471.2386779785156, 2810094.75]], "ms2_explained_intensity": 0.2723}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/380 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl 2-O-methylstenosporate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(OC)=O)C(O)=CC(OC(C2=C(CCC)C=C(OC)C=C2OC)=O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "444.215", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718807", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "443.206680", "FORMULA": "C25H32O7", "INCHI": "InChI=1S/C25H32O7/c1-6-8-9-11-17-13-19(14-20(26)22(17)24(27)31-5)32-25(28)23-16(10-7-2)12-18(29-3)15-21(23)30-4/h12-15,26H,6-11H2,1-5H3", "INCHIAUX": "VCDQFGPDHMRFJT-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][C][Branch2][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C][=O][=C][Ring2][Ring1][O]", "SPLASH": "splash10-0006-0100900000-1e24031a5bb0b13ec8b5"}, "peaks": [[50.123313903808594, 42514.09375], [91.0192642211914, 84723.8671875], [99.0087661743164, 74458.2578125], [110.84437561035156, 30612.701171875], [121.02977752685547, 52395.53515625], [122.03741455078125, 112926.78125], [134.0736846923828, 126544.6796875], [136.05355834960938, 71354.5390625], [149.09750366210938, 95723.328125], [161.0979461669922, 75657.9140625], [163.0403594970703, 90050.2578125], [163.07791137695312, 34110.29296875], [179.10830688476562, 101295.7890625], [193.1249542236328, 38335.05078125], [205.08741760253906, 403928.34375], [231.10037231445312, 33127.671875], [237.1134490966797, 95204.75], [245.1173858642578, 57500.47265625], [311.1654052734375, 41773.5], [343.1898498535156, 67160.1484375], [353.17657470703125, 52117.625], [367.191162109375, 63261.83203125], [379.1556091308594, 137220.703125], [383.1857604980469, 38960.515625], [399.2183837890625, 148907.125], [411.1812744140625, 542718.0], [443.2074279785156, 5235579.5]], "ms2_explained_intensity": 0.3321}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/381 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylmicrophyllinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCCCC)=O)=CC(OC)=C1)C(OC2=CC(CC(CCCCC)=O)=C(C(O)=O)C(OC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "542.252", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718808", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "541.243622", "FORMULA": "C30H38O9", "INCHI": "InChI=1S/C30H38O9/c1-5-7-9-11-21(31)13-19-15-23(37-3)17-25(33)27(19)30(36)39-24-16-20(14-22(32)12-10-8-6-2)28(29(34)35)26(18-24)38-4/h15-18,33H,5-14H2,1-4H3,(H,34,35)", "INCHIAUX": "IEXUUTBAKJZBHY-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][#Branch1][C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][C][Branch2][Ring2][C][O][C][=C][C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][=O]", "SPLASH": "splash10-004r-0390000000-6762b3cca07698574dad"}, "peaks": [[61.76872634887695, 69163.2890625], [74.20072174072266, 86464.5859375], [98.80612182617188, 75638.6171875], [104.63675689697266, 73270.375], [122.03742980957031, 3505203.25], [137.0608367919922, 1899296.125], [149.02487182617188, 99466.1015625], [160.9740753173828, 68138.3046875], [161.02426147460938, 100844.515625], [177.05709838867188, 91086.359375], [199.07815551757812, 101025.046875], [220.111328125, 154476.421875], [235.1340789794922, 5291932.5], [242.09674072265625, 196192.953125], [257.1181945800781, 694237.875], [261.113037109375, 164607.328125], [279.12396240234375, 7458639.5], [340.1692199707031, 77350.578125], [453.2637023925781, 282477.8125], [541.2438354492188, 228906.578125]], "ms2_explained_intensity": 0.9743}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/383 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylnorbarbatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C)C(O)=CC(C)=C1C(OC2=C(C)C(OC)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "360.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718810", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.112897", "FORMULA": "C19H20O7", "INCHI": "InChI=1S/C19H20O7/c1-8-6-12(20)10(3)16(21)14(8)19(24)26-13-7-9(2)15(18(22)23)17(25-5)11(13)4/h6-7,20-21H,1-5H3,(H,22,23)", "INCHIAUX": "OPZDIZVGVPQSIW-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][O][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][=N][=O]", "SPLASH": "splash10-01q9-0910000000-da8376d73acb4013bb60"}, "peaks": [[51.074493408203125, 284938.125], [104.24884796142578, 274054.3125], [119.05028533935547, 931409.125], [161.41407775878906, 303408.0], [163.0399627685547, 2675668.5], [181.0508270263672, 3965773.75], [207.85321044921875, 296213.21875], [207.87841796875, 308365.15625], [259.7362976074219, 351384.25], [280.5723876953125, 323549.0]], "ms2_explained_intensity": 0.7795}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/384 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4'-O-Methylnorcryptochlorophaeic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=CC(CCCCC)=C1C(OC2=C(O)C(C(O)=O)=C(CCCCC)C=C2OC)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "460.21", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718811", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "459.201705", "FORMULA": "C25H32O8", "INCHI": "InChI=1S/C25H32O8/c1-4-6-8-10-15-12-17(26)14-18(27)20(15)25(31)33-23-19(32-3)13-16(11-9-7-5-2)21(22(23)28)24(29)30/h12-14,26-28H,4-11H2,1-3H3,(H,29,30)", "INCHIAUX": "VDWHFUXNOBJNSW-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][N][C][Branch2][Ring1][=N][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Ring1][#C][O][C][=O]", "SPLASH": "splash10-00di-0390000000-c2bb8f20c50bb3bc67a0"}, "peaks": [[59.54673767089844, 18105.408203125], [61.43102264404297, 18839.236328125], [64.48025512695312, 17634.76953125], [73.37906646728516, 21097.861328125], [79.0554428100586, 23178.595703125], [81.03465270996094, 60390.37109375], [106.5860595703125, 18148.013671875], [109.02967834472656, 56973.74609375], [112.6808853149414, 17103.814453125], [135.11810302734375, 60285.59375], [137.02442932128906, 981777.75], [137.09722900390625, 187217.0625], [138.03221130371094, 74328.4609375], [151.04054260253906, 29358.8046875], [174.79800415039062, 18471.701171875], [175.25341796875, 18305.8203125], [179.10781860351562, 516569.625], [194.09478759765625, 465811.25], [209.1167449951172, 30298.935546875], [223.09756469726562, 4004301.0], [238.083984375, 35298.19921875], [253.108154296875, 1525420.0], [285.4516296386719, 18147.84375], [331.8489074707031, 18731.982421875], [360.85693359375, 21928.619140625], [459.1261901855469, 36350.1640625], [459.2021789550781, 419282.8125], [463.61053466796875, 17838.7734375]], "ms2_explained_intensity": 0.9221}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/385 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylnordivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCC)=C(C(O)=O)C(O)=C1)C2=C(CCC)C=C(O)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.152", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718812", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.143845", "FORMULA": "C21H24O7", "INCHI": "InChI=1S/C21H24O7/c1-4-6-12-8-14(22)10-17(27-3)19(12)21(26)28-15-9-13(7-5-2)18(20(24)25)16(23)11-15/h8-11,22-23H,4-7H2,1-3H3,(H,24,25)", "INCHIAUX": "PWIRACMAPCAVKB-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][C]", "SPLASH": "splash10-004j-1900000000-c322bec42ad960aa23cc"}, "peaks": [[53.331817626953125, 1031267.875], [63.02399826049805, 3200054.25], [65.003173828125, 1106940.5], [68.54588317871094, 952945.0], [91.01891326904297, 55917836.0], [104.02684783935547, 1690555.375], [104.59564208984375, 995400.4375], [105.0715103149414, 1517338.375], [130.04238891601562, 1106829.25], [131.05035400390625, 6386748.5], [133.0658721923828, 35374260.0], [138.89979553222656, 993280.0], [145.09896850585938, 895337.6875], [145.87051391601562, 1047570.1875], [149.06158447265625, 1846372.0], [151.07623291015625, 2338319.75], [157.78887939453125, 1043781.625], [177.05572509765625, 182125232.0], [195.0663299560547, 121148456.0], [195.08328247070312, 2074349.375], [195.09019470214844, 2236626.0], [225.79457092285156, 944765.5625], [288.0810241699219, 940330.0], [387.14453125, 32764316.0]], "ms2_explained_intensity": 0.9067}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/386 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4'-O-Methylnorhomosekikaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=CC(CCC)=C1C(OC2=C(O)C(C(O)=O)=C(CCCCC)C=C2OC)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "432.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718813", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "431.169611", "FORMULA": "C23H28O8", "INCHI": "InChI=1S/C23H28O8/c1-4-6-7-9-14-11-17(30-3)21(20(26)19(14)22(27)28)31-23(29)18-13(8-5-2)10-15(24)12-16(18)25/h10-12,24-26H,4-9H2,1-3H3,(H,27,28)", "INCHIAUX": "CGFRYGDUDNEUQK-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][C][Branch1][Ring2][C][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][=N][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Ring1][#C][O][C][=O]", "SPLASH": "splash10-0f6t-0920000000-cfab56add018812481a9"}, "peaks": [[63.395355224609375, 1089413.75], [67.74485778808594, 1322714.125], [81.03482818603516, 2379255.25], [96.54736328125, 1075454.75], [107.0790786743164, 1157306.0], [107.08647918701172, 5582597.0], [109.02978515625, 1837570.625], [109.06611633300781, 8818285.0], [137.0244598388672, 30544398.0], [138.0323944091797, 2071282.125], [151.0766143798828, 19835716.0], [160.24183654785156, 1090295.5], [194.0951690673828, 24884588.0], [195.06639099121094, 135069648.0], [209.11927795410156, 1870171.375], [238.08401489257812, 1492883.25], [253.10829162597656, 55316608.0], [329.0029602050781, 1535982.125], [431.1714172363281, 23204978.0]], "ms2_explained_intensity": 0.9048}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/387 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylnorobtusatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(C)=CC(O)=C1C)C(OC2=CC(C)=C(C(O)=O)C(OC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "346.105", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718814", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "345.097317", "FORMULA": "C18H18O7", "INCHI": "InChI=1S/C18H18O7/c1-8-5-11(7-13(24-4)14(8)17(21)22)25-18(23)15-9(2)6-12(19)10(3)16(15)20/h5-7,19-20H,1-4H3,(H,21,22)", "INCHIAUX": "ITAJSGQMWYFBGD-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring1][N][=O]", "SPLASH": "splash10-001i-0900000000-c1806413e032ea5b3438"}, "peaks": [[52.51007843017578, 241655.890625], [55.0190544128418, 501748.25], [93.07112884521484, 669252.6875], [119.05023956298828, 2816861.25], [132.677490234375, 229023.53125], [137.06101989746094, 4170087.75], [153.26185607910156, 232344.390625], [163.04013061523438, 7292567.5], [181.05076599121094, 23700424.0], [216.44723510742188, 240755.71875], [231.7920379638672, 302563.625], [345.0970153808594, 2156893.75]], "ms2_explained_intensity": 0.92}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/388 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4'-O-Methylnorsekikaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=CC(OC)=C(OC(C2=C(CCC)C=C(O)C=C2O)=O)C(O)=C1C(O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "404.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718815", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.138990", "FORMULA": "C21H24O8", "INCHI": "InChI=1S/C21H24O8/c1-4-6-11-8-13(22)10-14(23)16(11)21(27)29-19-15(28-3)9-12(7-5-2)17(18(19)24)20(25)26/h8-10,22-24H,4-7H2,1-3H3,(H,25,26)", "INCHIAUX": "DMDOBFFDDKYHES-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch2][O][C][Branch2][Ring1][C][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][=O][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C][Branch1][C][O][=O]", "SPLASH": "splash10-0002-0920000000-0a541a8e8ec86a7e297a"}, "peaks": [[54.731903076171875, 1475880.375], [66.51856994628906, 1420846.625], [67.41226959228516, 1335809.5], [74.16426849365234, 1468046.875], [79.05511474609375, 1694244.125], [81.03473663330078, 3900234.0], [87.06488800048828, 1842651.125], [91.04100799560547, 1425988.25], [94.82600402832031, 1573973.75], [104.31207275390625, 1516821.625], [107.08678436279297, 14310891.0], [109.06600189208984, 13129091.0], [137.02450561523438, 52293952.0], [138.0325164794922, 6345801.0], [151.0766143798828, 53027708.0], [152.4208526611328, 1317512.875], [166.06361389160156, 70794648.0], [181.08706665039062, 2234360.25], [195.06637573242188, 341808256.0], [210.05319213867188, 2459838.25], [225.07704162597656, 125643968.0], [403.13970947265625, 59177784.0]], "ms2_explained_intensity": 0.9046}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/389 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylnorstenosporic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(O)=C(C(O)=O)C(CCCCC)=C1)C2=C(CCC)C=C(O)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718816", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.175163", "FORMULA": "C23H28O7", "INCHI": "InChI=1S/C23H28O7/c1-4-6-7-9-15-11-17(13-18(25)20(15)22(26)27)30-23(28)21-14(8-5-2)10-16(24)12-19(21)29-3/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)", "INCHIAUX": "KSPVZTCFCVGQMH-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][#C][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][C]", "SPLASH": "splash10-0ab9-1090200000-e70b4edc24f3229adefc"}, "peaks": [[54.9690055847168, 880543.4375], [63.024044036865234, 2731681.25], [65.00342559814453, 1098618.125], [91.01896667480469, 20631730.0], [91.0262222290039, 1159562.0], [101.12085723876953, 911173.5625], [105.03448486328125, 3109551.5], [122.31259155273438, 853861.25], [133.10215759277344, 1375621.875], [142.17417907714844, 818985.25], [161.0973663330078, 7021131.0], [182.81407165527344, 865315.5], [205.087158203125, 78616272.0], [223.09771728515625, 67539464.0], [415.17572021484375, 34142576.0]], "ms2_explained_intensity": 0.8213}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/390 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylnorsuperphyllinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CC(CCCCCCC)=O)=C(C(O)=O)C(OC)=C1)C2=C(CC(CCCCCCC)=O)C=C(O)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "584.299", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718817", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "583.290805", "FORMULA": "C33H44O9", "INCHI": "InChI=1S/C33H44O9/c1-4-6-8-10-12-14-24(34)16-22-18-26(36)20-28(37)30(22)33(40)42-27-19-23(31(32(38)39)29(21-27)41-3)17-25(35)15-13-11-9-7-5-2/h18-21,36-37H,4-17H2,1-3H3,(H,38,39)", "INCHIAUX": "JXPRDOLJHWQVJI-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring2][Ring2][O][C][=C][C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][=C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][C][=C][Branch1][C][O][C][=C][Ring1][P][O]", "SPLASH": "splash10-002f-1390000000-afd8cf34cc7e3a02456a"}, "peaks": [[63.02416229248047, 27464.9453125], [65.00344848632812, 16859.177734375], [73.3519515991211, 12294.697265625], [81.03467559814453, 177288.296875], [81.0403060913086, 15795.6318359375], [98.1399917602539, 12285.044921875], [105.03462982177734, 154257.8125], [122.03752136230469, 109163.109375], [123.0450439453125, 98228.75], [137.060791015625, 44677.97265625], [145.03060913085938, 11090.0322265625], [146.03761291503906, 74114.2734375], [149.0246124267578, 234284.1875], [165.12857055664062, 32051.166015625], [243.10244750976562, 13114.1689453125], [249.15008544921875, 94212.859375], [263.1642761230469, 85245.734375], [275.0742492675781, 13837.0791015625], [275.12908935546875, 935225.5], [293.13958740234375, 1122735.25], [307.1549377441406, 104429.5703125], [369.2060241699219, 19192.537109375], [495.31201171875, 19025.884765625], [581.8052368164062, 11244.927734375], [583.2928466796875, 27789.490234375]], "ms2_explained_intensity": 0.9731}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/391 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylobtusatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C)C(OC)=CC(C)=C1C(OC2=CC(OC)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "360.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718818", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.112537", "FORMULA": "C19H20O7", "INCHI": "InChI=1S/C19H20O7/c1-9-6-12(8-14(25-5)15(9)18(21)22)26-19(23)16-10(2)7-13(24-4)11(3)17(16)20/h6-8,20H,1-5H3,(H,21,22)", "INCHIAUX": "WMRWZHNSNDSBLS-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][N][=O]", "SPLASH": "splash10-0a4i-0429000000-7cad9c4be2066fe54540"}, "peaks": [[55.86208724975586, 1522360.125], [63.12036895751953, 1469851.75], [79.05557250976562, 2807674.25], [79.2619857788086, 1284850.75], [81.03459167480469, 3486365.25], [120.0579605102539, 16919988.0], [121.06526947021484, 1437827.0], [122.03732299804688, 12988094.0], [123.04519653320312, 68345792.0], [135.0454864501953, 6988057.0], [135.08140563964844, 18284788.0], [137.06100463867188, 10773175.0], [139.7852020263672, 1378251.625], [149.02435302734375, 2008427.25], [150.0693359375, 1568042.0], [152.42686462402344, 1505163.0], [157.5099334716797, 1253093.75], [163.07504272460938, 1344246.125], [165.0923309326172, 6376758.0], [199.6343231201172, 1369769.125], [209.0820770263672, 17470886.0], [215.10765075683594, 3851480.5], [217.08692932128906, 1508775.125], [223.0768280029297, 2321050.0], [224.0848846435547, 5227343.0], [239.07484436035156, 1871992.25], [239.10870361328125, 3078613.25], [241.0876922607422, 2597955.5], [253.05172729492188, 2456703.75], [268.073486328125, 11100387.0], [271.13427734375, 7830733.0], [283.09759521484375, 36497948.0], [283.1372985839844, 1867959.625], [315.1239929199219, 38144840.0], [338.29547119140625, 1399425.0], [359.1131591796875, 302518560.0]], "ms2_explained_intensity": 0.4734}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/393 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylolivetoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC(CC(CCCCC)=O)=C1C(OC2=CC(O)=C(C(O)=O)C(CCCCC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "486.225", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718820", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "485.217096", "FORMULA": "C27H34O8", "INCHI": "InChI=1S/C27H34O8/c1-4-6-8-10-17-13-21(16-22(29)24(17)26(31)32)35-27(33)25-18(12-19(28)11-9-7-5-2)14-20(34-3)15-23(25)30/h13-16,29-30H,4-12H2,1-3H3,(H,31,32)", "INCHIAUX": "IMAXTTZXSCQDOM-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][=C][Ring1][S][C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][#C][=O]", "SPLASH": "splash10-0abi-0190200000-61842c8f1e582ac46b10"}, "peaks": [[91.01909637451172, 2847025.25], [105.03474426269531, 336316.59375], [122.03753662109375, 324333.96875], [135.11801147460938, 379815.15625], [137.09703063964844, 857670.625], [161.0975341796875, 1883677.125], [173.66781616210938, 272824.65625], [179.10769653320312, 5309693.0], [193.48016357421875, 447671.0], [205.08709716796875, 46605256.0], [223.09762573242188, 35463140.0], [261.1123352050781, 1092089.25], [279.1261291503906, 436137.34375], [283.1338806152344, 327616.15625], [299.1652526855469, 1383307.625], [397.2392578125, 1574561.25], [413.94293212890625, 284787.0625], [485.2178649902344, 23770348.0]], "ms2_explained_intensity": 0.7995}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/394 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl beta-orsellinate or Atratic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(C)=C(C(OC)=O)C(O)=C1C", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "196.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718821", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "197.080754", "FORMULA": "C10H12O4", "INCHI": "InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3", "INCHIAUX": "UUQHKWMIDYRWHH-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][O][=C][Ring1][N][C]", "SPLASH": "splash10-014j-1900000000-897d947736a3442d686e"}, "peaks": [[50.62949752807617, 53328.96484375], [51.29561996459961, 45285.046875], [53.038475036621094, 207173.25], [65.03853607177734, 157393.4375], [67.05415344238281, 119764.765625], [69.03324127197266, 241065.90625], [76.2258529663086, 53106.89453125], [79.05426025390625, 1403094.625], [81.06993865966797, 2212074.5], [83.01277160644531, 2165983.75], [91.05426788330078, 786542.125], [94.04106140136719, 126659.4921875], [95.04888153076172, 104226.6640625], [95.76324462890625, 56653.3984375], [96.33588409423828, 49949.7265625], [96.34386444091797, 53804.3984375], [99.72506713867188, 54456.0234375], [101.2915267944336, 47085.55859375], [103.9826431274414, 51396.65234375], [105.0442123413086, 71768.8046875], [107.04949188232422, 145831.640625], [109.06475830078125, 2708710.75], [119.0492172241211, 171693.28125], [123.04361724853516, 61029.140625], [137.0598907470703, 795512.3125], [165.0545654296875, 29587726.0], [166.0568389892578, 70761.4375], [183.06507873535156, 710701.875], [197.08074951171875, 20541262.0]], "ms2_explained_intensity": 0.6635}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/395 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl ovoate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(O)=CC(C)=C1C(OC2=CC(OC)=C(C(OC3=CC(O)=C(C(OC)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "496.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718822", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "495.129150", "FORMULA": "C26H24O10", "INCHI": "InChI=1S/C26H24O10/c1-12-6-15(27)9-18(28)22(12)25(31)36-17-8-14(3)23(20(11-17)33-4)26(32)35-16-7-13(2)21(19(29)10-16)24(30)34-5/h6-11,27-29H,1-5H3", "INCHIAUX": "VTCAEPABRSJJLU-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch2][Ring2][P][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][=O]", "SPLASH": "splash10-0002-0900000000-837f5ba511b9e6f7d72a"}, "peaks": [[52.86894607543945, 81456.546875], [55.840972900390625, 103460.9375], [63.024166107177734, 120993.90625], [65.00338745117188, 185279.34375], [67.35511016845703, 89088.9140625], [77.03984832763672, 153042.140625], [83.41915893554688, 92405.953125], [102.92716979980469, 89772.8828125], [103.33995056152344, 96235.6796875], [105.03465270996094, 4514599.5], [121.02957916259766, 123698.265625], [149.02450561523438, 14679397.0], [158.17816162109375, 83069.109375], [166.2353057861328, 80609.515625], [167.03518676757812, 547962.625], [168.16622924804688, 94290.8125], [181.05015563964844, 918400.5], [212.79586791992188, 95983.125], [322.5648498535156, 100319.453125], [331.08203125, 197008.765625], [345.0980529785156, 229726.0625], [495.1310119628906, 675886.5625]], "ms2_explained_intensity": 0.9279}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/397 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4'-O-Methylpaludosic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(CCC)=CC(O)=C1)=C1OC)OC2=C(OC)C=C(CCCCC)C(C(O)=O)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "446.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718823", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "445.186210", "FORMULA": "C24H30O8", "INCHI": "InChI=1S/C24H30O8/c1-5-7-8-10-15-12-18(31-4)22(21(26)20(15)23(27)28)32-24(29)19-14(9-6-2)11-16(25)13-17(19)30-3/h11-13,25-26H,5-10H2,1-4H3,(H,27,28)", "INCHIAUX": "FUQNKYILTGFJSB-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Branch1][C][Branch1][=N][C][Branch1][Ring2][C][C][C][=C][C][Branch1][C][O][=C][=C][Ring1][C][O][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][=Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][S][O]", "SPLASH": "splash10-0udi-0490000000-3a4f114fd247ea4d9447"}, "peaks": [[50.427181243896484, 61071.5390625], [51.5034065246582, 59641.078125], [83.13142395019531, 64779.15625], [87.1504135131836, 64031.84765625], [109.02938842773438, 360569.96875], [137.02442932128906, 6356080.5], [138.03248596191406, 432455.75], [151.03977966308594, 127390.4453125], [193.08709716796875, 88589.8671875], [194.09483337402344, 4869336.5], [209.1177978515625, 650350.3125], [220.72109985351562, 68491.078125], [238.0850830078125, 448190.53125], [245.46908569335938, 60988.99609375], [253.1080322265625, 21968334.0], [254.11337280273438, 82084.4765625], [432.89105224609375, 78961.390625], [440.8487243652344, 79648.1640625], [445.1867980957031, 575663.375]], "ms2_explained_intensity": 0.9672}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/398 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-O-Methylpannaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=C2C3=C(OC2=C1C(O)=O)C=C(OC)C(C(O)=O)=C3C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "330.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718824", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "329.066271", "FORMULA": "C17H14O7", "INCHI": "InChI=1S/C17H14O7/c1-6-4-8(18)14-12-7(2)13(17(21)22)9(23-3)5-10(12)24-15(14)11(6)16(19)20/h4-5,18H,1-3H3,(H,19,20)(H,21,22)", "INCHIAUX": "WAQJYQQMZXSGED-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][C][=C][Branch1][=N][O][C][Ring1][Branch1][=C][Ring1][#Branch2][C][Branch1][C][O][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][P][C]", "SPLASH": "splash10-06vi-0095000000-2ad118a0c4313c3b4fba"}, "peaks": [[95.36190032958984, 676955.6875], [183.0823516845703, 825156.6875], [196.05337524414062, 1955127.0], [197.0604705810547, 1208008.25], [210.06883239746094, 12330857.0], [211.07644653320312, 28801734.0], [213.0907745361328, 733800.625], [220.24603271484375, 638205.625], [226.0629119873047, 3798532.25], [241.0875701904297, 2275547.0], [255.0663299560547, 46966812.0], [270.0525817871094, 941958.5625], [285.0773010253906, 12654440.0], [314.0435485839844, 1281886.625], [329.06671142578125, 61744892.0]], "ms2_explained_intensity": 0.6434}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/399 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "1-O-Methylparietin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C1=C(C=C(OC)C=C1C2=O)OC)C3=C(O)C=C(C=C23)C", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "298.084", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718825", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "299.090854", "FORMULA": "C17H14O5", "INCHI": "InChI=1S/C17H14O5/c1-8-4-10-14(12(18)5-8)17(20)15-11(16(10)19)6-9(21-2)7-13(15)22-3/h4-7,18H,1-3H3", "INCHIAUX": "QJKZQZYKOMVBQO-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][Ring1][C][=C][Branch1][=N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=O][O][C][C][=C][Branch1][C][O][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][#Branch1][C]", "SPLASH": "splash10-0002-0090000000-632003044d1228f2f1f8"}, "peaks": [[60.971012115478516, 839489.25], [91.39921569824219, 964795.1875], [142.07693481445312, 807101.1875], [169.06430053710938, 848056.5625], [170.07179260253906, 870184.1875], [180.0572052001953, 1041147.9375], [181.06422424316406, 1656737.875], [197.05982971191406, 2888639.5], [198.06748962402344, 7276137.5], [208.05404663085938, 811499.5], [210.0673828125, 1064928.625], [213.05462646484375, 2566959.0], [222.0767822265625, 763164.9375], [225.05429077148438, 1432168.5], [226.06239318847656, 6535213.0], [227.07061767578125, 2245387.25], [241.04925537109375, 5243280.0], [245.88241577148438, 821786.5], [254.05685424804688, 4843679.5], [255.06524658203125, 7861518.0], [256.0726318359375, 1456627.875], [283.0596923828125, 1084493.0], [284.06781005859375, 10376427.0], [299.09136962890625, 177899312.0]], "ms2_explained_intensity": 0.2481}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/400 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl parietinate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C(C(OC)=O)C=C1C(C2=CC(OC)=CC(O)=C32)=O)=C1C3=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "328.058", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718826", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "327.051164", "FORMULA": "C17H12O7", "INCHI": "InChI=1S/C17H12O7/c1-23-8-5-10-14(12(19)6-8)16(21)13-9(15(10)20)3-7(4-11(13)18)17(22)24-2/h3-6,18-19H,1-2H3", "INCHIAUX": "YFEGHBNSSFERHC-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Ring1][S][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][=C][C][Branch1][S][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][=O][=C][Ring1][=N][C][Ring1][Ring2][=O]", "SPLASH": "splash10-004i-0159000000-705b1ad64406c565cad2"}, "peaks": [[70.51162719726562, 16998.107421875], [93.85977172851562, 15604.1962890625], [118.5821304321289, 18120.517578125], [169.02938842773438, 257162.96875], [187.04039001464844, 22835.81640625], [197.02452087402344, 513501.03125], [224.01016235351562, 22914.21875], [225.01950073242188, 1230243.625], [226.0270233154297, 26879.810546875], [256.0377197265625, 33536.73828125], [263.7024841308594, 17109.267578125], [284.03271484375, 1458947.375], [299.0574951171875, 99899.96875], [312.0279235839844, 59179.59765625], [313.558837890625, 16635.296875], [327.0511779785156, 5120101.0]], "ms2_explained_intensity": 0.4172}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/401 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(O)=C(C(O)=O)C(CCCCC)=C1)C2=C(OC)C=C(OC)C=C2CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "458.23", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718827", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.222047", "FORMULA": "C26H34O7", "INCHI": "InChI=1S/C26H34O7/c1-5-7-9-11-17-14-20(15-21(27)23(17)25(28)29)33-26(30)24-18(12-10-8-6-2)13-19(31-3)16-22(24)32-4/h13-16,27H,5-12H2,1-4H3,(H,28,29)", "INCHIAUX": "FPUYCHGCPUBJFV-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][#C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][C][C][C]", "SPLASH": "splash10-0a4i-0103900000-2cc4c1232c9d693f56bb"}, "peaks": [[114.54168701171875, 105422.1015625], [122.03759765625, 431445.21875], [136.0531768798828, 289265.15625], [137.09744262695312, 175687.375], [151.07559204101562, 125747.4765625], [162.10556030273438, 371169.90625], [177.12876892089844, 341023.78125], [179.10772705078125, 1895020.75], [193.1233367919922, 219440.609375], [207.1389617919922, 321826.1875], [225.05551147460938, 205166.703125], [232.23036193847656, 104171.8828125], [251.12939453125, 219629.1875], [281.1181640625, 245577.171875], [283.1346130371094, 125078.140625], [298.15863037109375, 302701.125], [310.12408447265625, 132543.984375], [311.16680908203125, 164280.84375], [322.1942443847656, 366941.5625], [323.1305236816406, 230553.40625], [337.2189025878906, 266622.46875], [339.19671630859375, 132518.90625], [354.218994140625, 325717.53125], [366.1826477050781, 437659.9375], [369.2434997558594, 953796.3125], [381.20697021484375, 7004160.5], [413.2332763671875, 1269116.875], [457.22308349609375, 24320076.0]], "ms2_explained_intensity": 0.4029}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/402 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylphenarctin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C=O)C(O)=C(C=O)C(C)=C1C(OC2=C(C)C(OC)=C(C(OC)=O)C(C)=C2C)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.126", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718828", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.118095", "FORMULA": "C22H22O9", "INCHI": "InChI=1S/C22H22O9/c1-9-10(2)19(12(4)20(29-5)16(9)21(27)30-6)31-22(28)15-11(3)13(7-23)17(25)14(8-24)18(15)26/h7-8,25-26H,1-6H3", "INCHIAUX": "UQQVHPPJLNOECY-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][=C][Ring1][N][C][Branch2][Ring1][=N][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][=C][C][=O]", "SPLASH": "splash10-0a6r-1390400000-b97e8abaf1c537b5dde4"}, "peaks": [[51.13030242919922, 323557.34375], [63.02421951293945, 401186.0625], [63.54876708984375, 299523.375], [65.00347900390625, 1128861.375], [67.01931762695312, 439512.03125], [68.99852752685547, 1901798.125], [74.05757141113281, 337062.5], [91.01897430419922, 1119692.125], [105.03495025634766, 811933.0], [107.01396942138672, 1901271.5], [123.04491424560547, 397016.40625], [133.02955627441406, 894177.125], [134.07388305664062, 1096990.75], [135.00894165039062, 1212124.125], [135.08132934570312, 1083636.125], [149.02566528320312, 375576.9375], [149.0609130859375, 1970092.5], [149.30210876464844, 358422.46875], [161.0244598388672, 548740.6875], [163.07643127441406, 2536117.5], [176.04788208007812, 1633905.25], [177.01927185058594, 1879593.0], [177.05502319335938, 520057.0625], [202.99951171875, 1717510.0], [205.0142822265625, 26631628.0], [208.07379150390625, 438063.40625], [223.0978240966797, 10198471.0], [223.125, 639333.875], [254.00816345214844, 392609.96875], [396.789794921875, 321396.09375], [429.1191711425781, 20171106.0]], "ms2_explained_intensity": 0.7317}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/403 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylphysodic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(CC(CCCCC)=O)C=C(O)C=C2OC(C(CCCCC)=C(C(O)=O)C(OC)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "484.21", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718829", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "483.201504", "FORMULA": "C27H32O8", "INCHI": "InChI=1S/C27H32O8/c1-4-6-8-10-17(28)12-16-13-18(29)14-21-23(16)27(32)35-22-15-20(33-3)24(26(30)31)19(25(22)34-21)11-9-7-5-2/h13-15,29H,4-12H2,1-3H3,(H,30,31)", "INCHIAUX": "MSKUGUAVMUYBCM-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Branch1][C][O][C][=C][Ring1][#C][O][C][Branch2][Ring1][#Branch1][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][=C][Ring1][C][O][Ring2][Ring2][C]", "SPLASH": "splash10-001r-0020900000-7384a992daacb6bd88b0"}, "peaks": [[55.01984405517578, 273807.40625], [71.0016860961914, 347170.3125], [71.95818328857422, 271246.53125], [76.99124908447266, 242652.6875], [85.16767883300781, 278442.125], [91.15866088867188, 268771.9375], [111.89790344238281, 269228.21875], [157.70252990722656, 274670.5625], [160.4767303466797, 288193.96875], [161.02450561523438, 800417.875], [187.03976440429688, 614658.5], [190.0275421142578, 372724.375], [192.3028564453125, 311507.90625], [199.2577362060547, 270474.65625], [203.03616333007812, 302976.75], [204.04177856445312, 269365.65625], [217.05059814453125, 735350.3125], [218.09584045410156, 426685.84375], [226.064208984375, 525915.9375], [229.08908081054688, 421181.3125], [239.0730743408203, 313851.15625], [246.08950805664062, 2137574.0], [247.09823608398438, 1235444.625], [267.13995361328125, 541017.75], [273.15142822265625, 461168.34375], [297.15032958984375, 725935.125], [314.6205749511719, 304335.625], [341.1376953125, 918231.875], [368.5678405761719, 277333.25], [380.1916198730469, 301230.8125], [383.1505432128906, 391445.40625], [395.21868896484375, 333260.03125], [424.1883850097656, 731155.625], [439.2122497558594, 10318553.0], [483.2026062011719, 18851444.0], [497.2157287597656, 295577.3125]], "ms2_explained_intensity": 0.4867}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/404 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylphysodic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(CC(CCCCC)=O)C=C(OC)C=C2OC(C(CCCCC)=C(C(O)=O)C(O)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "484.21", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718830", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "483.201178", "FORMULA": "C27H32O8", "INCHI": "InChI=1S/C27H32O8/c1-4-6-8-10-17(28)12-16-13-18(33-3)14-21-23(16)27(32)35-22-15-20(29)24(26(30)31)19(25(22)34-21)11-9-7-5-2/h13-15,29H,4-12H2,1-3H3,(H,30,31)", "INCHIAUX": "VFRGAVOQEJKXDU-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][O][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring2][C]", "SPLASH": "splash10-001i-0045900000-dec727a1b2358fc13ad0"}, "peaks": [[60.449127197265625, 138519.15625], [133.1026153564453, 350650.09375], [148.34271240234375, 121106.609375], [183.044677734375, 277235.625], [187.04202270507812, 156077.25], [196.052490234375, 170077.0625], [197.06024169921875, 341200.75], [200.0482940673828, 259852.671875], [209.06124877929688, 167895.515625], [210.03257751464844, 1299885.75], [211.04010009765625, 2493078.25], [211.07763671875, 179986.484375], [224.047119140625, 305082.0], [225.05609130859375, 494783.9375], [226.0625, 181318.890625], [237.0561981201172, 228322.03125], [238.0648193359375, 342991.125], [239.07176208496094, 512803.5625], [240.0429229736328, 152738.078125], [241.0522918701172, 293399.6875], [248.2056427001953, 138845.78125], [251.0722198486328, 145836.671875], [255.06674194335938, 176914.9375], [281.11810302734375, 300851.46875], [285.1141052246094, 257828.953125], [297.149169921875, 258000.4375], [307.13525390625, 182625.671875], [309.11297607421875, 1910584.0], [323.12896728515625, 383552.75], [324.1376647949219, 394658.6875], [326.11566162109375, 205517.65625], [337.144287109375, 163838.9375], [371.22039794921875, 211438.84375], [380.19940185546875, 1391809.0], [395.222900390625, 3178874.75], [397.20281982421875, 1347549.875], [439.21221923828125, 1188866.75], [483.2023620605469, 14976805.0]], "ms2_explained_intensity": 0.5598}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/405 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl pseudoalectoronate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(CC(CCCCC)=O)C=C(O)C=C2OC(C(C[C@](OC)(CCCCC)OC3=O)=C3C(O)=C4)=C4O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "526.22", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718831", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "525.211942", "FORMULA": "C29H34O9", "INCHI": "InChI=1S/C29H34O9/c1-4-6-8-10-18(30)12-17-13-19(31)14-22-24(17)27(33)37-23-15-21(32)25-20(26(23)36-22)16-29(35-3,38-28(25)34)11-9-7-5-2/h13-15,31-32H,4-12,16H2,1-3H3/t29-/m0/s1", "INCHIAUX": "UXNLVJSIIIHWOX-LJAQVGFWSA-N", "SELFIES": "[O][=C][C][=C][Branch1][O][C][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Branch1][C][O][C][=C][Ring1][#C][O][C][Branch2][Ring1][N][C][Branch1][P][C][C@][Branch1][Ring1][O][C][Branch1][=Branch1][C][C][C][C][C][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring2][Branch1]", "SPLASH": "splash10-004i-0000490000-bf96e73f04d8bc2752f1"}, "peaks": [[80.64060974121094, 31403.833984375], [100.0878677368164, 30204.4140625], [100.29936981201172, 27751.435546875], [142.84347534179688, 31561.390625], [184.83030700683594, 30210.24609375], [189.53981018066406, 31551.806640625], [197.06141662597656, 38475.8125], [202.0638427734375, 38005.28515625], [224.0489959716797, 32324.69140625], [225.05535888671875, 64033.70703125], [226.06361389160156, 66688.59375], [239.06979370117188, 39412.5], [241.05165100097656, 46079.51953125], [247.09762573242188, 62429.5546875], [265.0511474609375, 51028.3828125], [323.1276550292969, 38681.60546875], [383.1474609375, 55862.40234375], [422.2077941894531, 79390.4765625], [424.188720703125, 75306.6171875], [437.2314147949219, 109280.171875], [439.2120361328125, 465177.5], [449.1957702636719, 307731.75], [463.21240234375, 269661.46875], [475.17657470703125, 34652.50390625], [481.2225341796875, 957735.0], [493.18743896484375, 159331.28125], [525.212890625, 4937319.5]], "ms2_explained_intensity": 0.3688}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/406 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylpseudocyphellarin A", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C=O)C(O)=C(C)C(C)=C1C(OC2=C(C)C(OC)=C(C(OC)=O)C(C)=C2C)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718832", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.139027", "FORMULA": "C22H24O8", "INCHI": "InChI=1S/C22H24O8/c1-9-11(3)17(24)14(8-23)18(25)15(9)22(27)30-19-12(4)10(2)16(21(26)29-7)20(28-6)13(19)5/h8,24-25H,1-7H3", "INCHIAUX": "IYLZMLGKMBXQEG-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][O][C][Branch2][Ring1][=N][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][=C][C][=O]", "SPLASH": "splash10-006x-0930000000-49b5a791ff7c02f728c1"}, "peaks": [[50.87660217285156, 165063.671875], [68.99837493896484, 797439.75], [77.03968048095703, 190194.90625], [91.0556411743164, 230473.4375], [93.03485870361328, 295652.6875], [104.02688598632812, 224019.015625], [119.05028533935547, 1404941.375], [120.49610137939453, 161143.640625], [134.06231689453125, 198191.859375], [134.0727996826172, 725596.25], [135.08209228515625, 159968.265625], [147.04486083984375, 903306.8125], [149.06103515625, 1179460.75], [163.07659912109375, 774398.6875], [176.04776000976562, 539180.6875], [191.03509521484375, 23529760.0], [208.07359313964844, 299083.53125], [223.09771728515625, 12690393.0], [415.0705871582031, 202017.15625], [415.1399230957031, 2975432.0]], "ms2_explained_intensity": 0.9223}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/407 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl pseudonorstictate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(O)C(C=O)=C2OC(C(C(OC)OC3=O)=C3C(O)=C4C)=C4O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "386.064", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718833", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "385.056581", "FORMULA": "C19H14O9", "INCHI": "InChI=1S/C19H14O9/c1-6-4-9(21)8(5-20)15-10(6)17(23)27-14-7(2)13(22)11-12(16(14)26-15)19(25-3)28-18(11)24/h4-5,19,21-22H,1-3H3", "INCHIAUX": "DPDHDUQIBVOTBT-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O][C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][Ring1][O][C][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][O]", "SPLASH": "splash10-000i-1019000000-ffbb9bfb16756a1bb44e"}, "peaks": [[63.54691696166992, 149844.171875], [65.1024169921875, 142515.09375], [68.99822998046875, 1608140.625], [74.08279418945312, 128306.953125], [83.7680892944336, 134742.46875], [101.57199096679688, 173339.5625], [149.66983032226562, 150394.359375], [182.0370635986328, 170484.8125], [197.06126403808594, 502538.1875], [211.03936767578125, 186468.390625], [225.05511474609375, 661043.8125], [226.06338500976562, 267000.84375], [227.0354461669922, 225709.375], [253.05125427246094, 191889.03125], [254.06063842773438, 663702.6875], [281.04583740234375, 485483.625], [282.0539245605469, 233615.9375], [297.0782470703125, 312368.875], [309.0396728515625, 905667.625], [313.07171630859375, 1483815.0], [315.05072021484375, 687148.125], [326.04473876953125, 196552.734375], [341.0658874511719, 2244637.25], [385.05621337890625, 11794838.0]], "ms2_explained_intensity": 0.4652}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/408 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl pseudosalazinate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(O)C(C=O)=C2OC(C(C(OC)OC3=O)=C3C(O)=C4CO)=C4O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "402.059", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718834", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "401.051046", "FORMULA": "C19H14O10", "INCHI": "InChI=1S/C19H14O10/c1-6-3-9(22)7(4-20)14-10(6)17(24)28-15-8(5-21)13(23)11-12(16(15)27-14)19(26-2)29-18(11)25/h3-4,19,21-23H,5H2,1-2H3", "INCHIAUX": "FNADIYWMMFUQRE-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][Ring1][O][C][O][C][=O][=C][Ring1][Ring1][C][Branch1][C][O][=C][C][O][=C][Ring1][Ring2][O][Ring2][Ring1][N]", "SPLASH": "splash10-0udi-1295800000-4699d742ad65c38709f5"}, "peaks": [[56.13679122924805, 459656.4375], [56.64353561401367, 481012.71875], [61.294090270996094, 494440.8125], [62.67719650268555, 528378.5625], [68.99832916259766, 813411.3125], [75.02425384521484, 818341.5625], [159.04534912109375, 720277.125], [164.0118408203125, 499630.8125], [171.04579162597656, 1200579.75], [177.01907348632812, 789159.375], [181.0658721923828, 530110.5625], [187.0404052734375, 984306.625], [197.0598907470703, 1224512.0], [199.04022216796875, 738504.4375], [209.06138610839844, 1276760.5], [225.0559539794922, 5293038.0], [227.03504943847656, 6616008.5], [237.05599975585938, 607362.75], [243.03005981445312, 6080472.0], [253.05079650878906, 4609683.0], [269.04486083984375, 625816.625], [281.04638671875, 1654765.25], [285.0809020996094, 876054.375], [297.0391540527344, 894752.875], [298.0506591796875, 614495.3125], [311.0575866699219, 886255.125], [313.0726013183594, 5584909.5], [325.0347900390625, 2509302.75], [357.06121826171875, 9612279.0], [386.2899475097656, 541177.75], [401.0513916015625, 27527302.0]], "ms2_explained_intensity": 0.641}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/409 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl psoromate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(O)C(C=O)=C2OC(C(C(OC)=O)=CC(OC)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.085", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718835", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.076149", "FORMULA": "C19H16O8", "INCHI": "InChI=1S/C19H16O8/c1-8-5-12(21)11(7-20)16-14(8)19(23)27-15-9(2)13(24-3)6-10(17(15)26-16)18(22)25-4/h5-7,21H,1-4H3", "INCHIAUX": "SPPTYKIGBRRHMM-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O][C][Branch2][Ring1][C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-00di-2129000000-863934af13cd1787ca56"}, "peaks": [[56.14038848876953, 358087.5], [68.99826049804688, 8544292.0], [72.96576690673828, 306463.90625], [94.35418701171875, 287983.65625], [150.11500549316406, 355561.5], [164.53257751464844, 329027.625], [169.06568908691406, 337156.40625], [182.03883361816406, 396134.78125], [197.0607452392578, 2849210.0], [211.0399627685547, 493284.625], [215.06838989257812, 448815.1875], [225.0557403564453, 2777679.25], [284.06976318359375, 3302425.75], [299.0921936035156, 678114.0], [301.0711669921875, 567088.0625], [312.06439208984375, 8422177.0], [327.08709716796875, 2500882.75], [345.30877685546875, 264096.9375], [358.3536682128906, 287121.875], [371.0768127441406, 21728392.0]], "ms2_explained_intensity": 0.5589}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/410 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl sekikaiate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(C=C(C(C(OC)=O)=C1O)CCC)OC)C2=C(O)C=C(OC)C=C2CCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "432.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718836", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "431.170082", "FORMULA": "C23H28O8", "INCHI": "InChI=1S/C23H28O8/c1-6-8-13-10-15(28-3)12-16(24)18(13)23(27)31-21-17(29-4)11-14(9-7-2)19(20(21)25)22(26)30-5/h10-12,24-25H,6-9H2,1-5H3", "INCHIAUX": "TVGSPKREJWLKSZ-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=N][O][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=C][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Ring1][#Branch2][O][C][C][C][O][C][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C][C]", "SPLASH": "splash10-000i-0290000000-4800dea64f5edc34b7c9"}, "peaks": [[56.28459167480469, 169533.375], [60.67218017578125, 175230.9375], [108.05854797363281, 1120000.625], [120.02181243896484, 647808.0], [121.02972412109375, 408270.53125], [136.0166473388672, 388051.0625], [136.0530548095703, 1198177.75], [148.052978515625, 547539.9375], [149.02471923828125, 731587.5625], [163.00437927246094, 524068.875], [164.04815673828125, 2331435.0], [177.01947021484375, 8885152.0], [191.03550720214844, 1598113.375], [192.04307556152344, 6915110.5], [207.06649780273438, 1339253.375], [224.06936645507812, 7017658.0], [233.63873291015625, 197263.734375], [239.09263610839844, 67592736.0], [363.9394226074219, 178384.296875], [431.171142578125, 6422567.5]], "ms2_explained_intensity": 0.9341}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/411 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylsekikaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(CCC)=CC(OC)=C1)=C1OC)OC2=C(OC)C=C(CCC)C(C(O)=O)=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "432.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718837", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "431.169801", "FORMULA": "C23H28O8", "INCHI": "InChI=1S/C23H28O8/c1-6-8-13-10-15(28-3)12-16(29-4)18(13)23(27)31-21-17(30-5)11-14(9-7-2)19(20(21)24)22(25)26/h10-12,24H,6-9H2,1-5H3,(H,25,26)", "INCHIAUX": "FVJZICDDDAWZPV-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=Branch1][C][Branch1][=C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][=C][Ring1][C][O][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring2][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][=C][O]", "SPLASH": "splash10-001i-0900400000-0529d4c6a6f83cc81e31"}, "peaks": [[59.123287200927734, 1311321.25], [101.2562484741211, 1332107.875], [102.63814544677734, 1184469.625], [128.86708068847656, 1290845.375], [131.32672119140625, 1187178.125], [137.02447509765625, 31886716.0], [137.0612030029297, 4244856.5], [151.57257080078125, 1198396.375], [165.05616760253906, 7519839.0], [166.06362915039062, 61878736.0], [180.07974243164062, 3287654.0], [181.08721923828125, 69801120.0], [195.10350036621094, 5501140.0], [225.07669067382812, 1384104.75], [275.622802734375, 1147829.875], [339.5960693359375, 1380246.5], [425.923583984375, 1180245.0], [431.1710205078125, 102012832.0]], "ms2_explained_intensity": 0.621}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/412 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylsquamatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "404.111", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718838", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.102510", "FORMULA": "C20H20O9", "INCHI": "InChI=1S/C20H20O9/c1-8-6-11(10(3)16(21)13(8)18(22)23)29-20(26)14-9(2)7-12(27-4)15(19(24)25)17(14)28-5/h6-7,21H,1-5H3,(H,22,23)(H,24,25)", "INCHIAUX": "ZATZIVUNUMYVES-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][C][=Branch1][C][=O][O][O][C]", "SPLASH": "splash10-0pw9-0797500000-213d54460055d0d106e1"}, "peaks": [[109.52631378173828, 1264300.875], [119.05027770996094, 28935286.0], [121.0658187866211, 7720669.0], [135.04505920410156, 1597892.75], [137.060791015625, 11949239.0], [151.07664489746094, 11523487.0], [163.04014587402344, 26015754.0], [181.05078125, 11144725.0], [195.06483459472656, 9275868.0], [209.0602569580078, 1250702.5], [222.0676727294922, 1925995.625], [223.07713317871094, 3659761.25], [224.0843048095703, 6113462.0], [225.0552215576172, 1998306.625], [239.0723876953125, 4595958.5], [239.108154296875, 5372282.5], [240.0790252685547, 4717200.5], [241.08880615234375, 2212377.0], [256.1103515625, 2043033.125], [267.0674743652344, 4123978.75], [268.0741882324219, 28622150.0], [271.1357421875, 2932193.0], [283.0976257324219, 65043528.0], [315.1244201660156, 5113253.5], [359.1131286621094, 108164464.0], [377.2220153808594, 1383842.375], [403.10321044921875, 79408432.0]], "ms2_explained_intensity": 0.8127}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/413 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylstenosporic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(CCC)=CC(OC)=C1)=C1OC)OC2=CC(CCCCC)=C(C(O)=O)C(O)=C2", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718839", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.190433", "FORMULA": "C24H30O7", "INCHI": "InChI=1S/C24H30O7/c1-5-7-8-10-16-12-18(13-19(25)21(16)23(26)27)31-24(28)22-15(9-6-2)11-17(29-3)14-20(22)30-4/h11-14,25H,5-10H2,1-4H3,(H,26,27)", "INCHIAUX": "XGAAYQDWRSMKNI-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=Branch1][C][Branch1][=C][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][=C][Ring1][C][O][C][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][#C]", "SPLASH": "splash10-004i-0205900000-9d44121a10a20b5ab476"}, "peaks": [[51.649471282958984, 750203.0625], [51.98807144165039, 633544.6875], [93.08814239501953, 968885.125], [100.83924865722656, 755965.375], [122.03788757324219, 1670343.5], [134.07374572753906, 1658461.125], [136.25205993652344, 671580.875], [137.0970458984375, 735050.6875], [149.09642028808594, 1684544.375], [179.1078643798828, 8200784.0], [225.05606079101562, 824335.9375], [270.12774658203125, 1025391.4375], [271.16864013671875, 699550.0625], [281.0824279785156, 856500.25], [281.11834716796875, 1511954.0], [294.1624755859375, 1377346.375], [295.09613037109375, 945221.375], [309.1844482421875, 1343809.0], [326.1899108886719, 996704.0625], [337.1460266113281, 868135.875], [338.15313720703125, 1580991.125], [341.2117004394531, 2780997.0], [353.1750793457031, 26326270.0], [373.41400146484375, 734246.625], [385.2015380859375, 5773714.5], [429.1914978027344, 68429288.0]], "ms2_explained_intensity": 0.4548}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/414 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methylstenosporic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(O)=O)C(OC)=CC(OC(C2=C(CCC)C=C(OC)C=C2O)=O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718840", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.191473", "FORMULA": "C24H30O7", "INCHI": "InChI=1S/C24H30O7/c1-5-7-8-10-16-12-18(14-20(30-4)22(16)23(26)27)31-24(28)21-15(9-6-2)11-17(29-3)13-19(21)25/h11-14,25H,5-10H2,1-4H3,(H,26,27)", "INCHIAUX": "RIOPQPXWFXGZBM-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=Branch2][O][C][Branch2][Ring1][Ring1][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][=O][=C][Ring2][Ring1][#Branch2]", "SPLASH": "splash10-000i-0891100000-f6c0bd411f6d06a7a1fb"}, "peaks": [[51.048309326171875, 52115.71484375], [57.79570770263672, 51766.17578125], [61.691219329833984, 43660.7890625], [74.40657043457031, 42815.11328125], [80.77899169921875, 51391.3671875], [81.32907104492188, 48286.37890625], [96.03678131103516, 49574.09375], [99.78694152832031, 48480.359375], [102.45545196533203, 57062.3984375], [105.67630767822266, 43877.828125], [122.03738403320312, 2924954.25], [125.30034637451172, 43045.7890625], [135.045166015625, 267158.40625], [136.05335998535156, 224329.234375], [149.06072998046875, 126154.9296875], [150.06846618652344, 195655.71875], [163.07655334472656, 82053.578125], [163.9767608642578, 58539.5703125], [165.0930938720703, 81939.6953125], [178.10040283203125, 625748.1875], [179.10826110839844, 113261.875], [189.0918426513672, 70405.7734375], [193.12350463867188, 4066794.25], [218.8889923095703, 52410.42578125], [237.11331176757812, 8646699.0], [255.1375732421875, 69988.2421875], [270.1257629394531, 122839.65625], [283.133544921875, 50632.5546875], [296.595703125, 45026.05078125], [326.18780517578125, 158857.6875], [341.21038818359375, 243852.5625], [353.17523193359375, 551577.9375], [385.20123291015625, 65646.4375], [429.1914978027344, 1461007.0]], "ms2_explained_intensity": 0.8997}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/417 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2-O-Methylsuperlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(O)=C(C(O)=O)C(CCCCCCC)=C1)C2=C(CCCCCCC)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "514.293", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718843", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "513.284424", "FORMULA": "C30H42O7", "INCHI": "InChI=1S/C30H42O7/c1-5-7-9-11-13-15-21-18-24(19-25(31)27(21)29(32)33)37-30(34)28-22(16-14-12-10-8-6-2)17-23(35-3)20-26(28)36-4/h17-20,31H,5-16H2,1-4H3,(H,32,33)", "INCHIAUX": "RXCPQQXKUKDLQU-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=N][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring1][P][C][=C][Branch1][Branch2][C][C][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][O][C]", "SPLASH": "splash10-03di-0010490000-bc97ec746457e0f7f958"}, "peaks": [[61.13040542602539, 86400.6953125], [62.20759582519531, 94023.703125], [67.88136291503906, 91808.6015625], [122.03728485107422, 316259.15625], [136.05343627929688, 335737.375], [165.1283416748047, 193581.515625], [190.1373748779297, 106720.78125], [207.13876342773438, 1343242.0], [219.1381072998047, 139642.546875], [224.04721069335938, 170059.5625], [225.05450439453125, 121913.5625], [235.17037963867188, 148726.4375], [242.75807189941406, 106670.609375], [279.1630859375, 131119.875], [293.1529541015625, 127321.1328125], [309.1501770019531, 326348.84375], [326.1858825683594, 121669.9140625], [338.1551818847656, 135122.75], [351.158203125, 236188.734375], [369.2754211425781, 119162.65625], [378.2584228515625, 144742.15625], [393.2788391113281, 266041.625], [410.2802429199219, 124628.9453125], [422.2452087402344, 225716.359375], [425.3039245605469, 526482.125], [437.269775390625, 5677483.5], [469.29681396484375, 1436542.875], [513.285400390625, 17049908.0], [514.28564453125, 202244.359375]], "ms2_explained_intensity": 0.406}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/418 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylsuperolivetoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCCCCCC)=C(C(O)=O)C(O)=C1)C2=C(CC(CCCCCCC)=O)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "542.288", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718844", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "541.279966", "FORMULA": "C31H42O8", "INCHI": "InChI=1S/C31H42O8/c1-4-6-8-10-12-14-21-17-25(20-26(33)28(21)30(35)36)39-31(37)29-22(18-24(38-3)19-27(29)34)16-23(32)15-13-11-9-7-5-2/h17-20,33-34H,4-16H2,1-3H3,(H,35,36)", "INCHIAUX": "BDLVHNMIJRQJDI-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=N][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][P][C][=C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][O]", "SPLASH": "splash10-0006-1190080000-3d147339bd4602c02fe9"}, "peaks": [[63.02406311035156, 276191.46875], [65.00323486328125, 69776.40625], [80.22197723388672, 33534.1953125], [81.03451538085938, 117317.53125], [91.01900482177734, 1066024.375], [105.03459930419922, 193713.859375], [106.04210662841797, 51797.9375], [122.03730773925781, 142675.171875], [134.03646850585938, 50441.3125], [161.024169921875, 65375.3203125], [161.13377380371094, 75119.765625], [163.1126708984375, 76247.1328125], [163.14907836914062, 62277.97265625], [165.12844848632812, 319199.65625], [189.10894775390625, 41008.77734375], [189.1288604736328, 456987.78125], [207.13905334472656, 708769.9375], [212.0467987060547, 38821.77734375], [226.063232421875, 51278.8359375], [233.1184539794922, 5044369.5], [251.12899780273438, 3678946.75], [289.1432800292969, 64377.6875], [307.1558532714844, 65146.00390625], [311.1636657714844, 81988.7890625], [327.1966552734375, 113901.8359375], [362.1303405761719, 33816.02734375], [377.9698791503906, 31725.626953125], [415.5244445800781, 30271.001953125], [453.30108642578125, 216560.578125], [541.2806396484375, 9261125.0], [542.2844848632812, 80999.0078125], [560.1187133789062, 34745.93359375]], "ms2_explained_intensity": 0.5797}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/419 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2?-O-Methylsuperphyllinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCCCCCC)=O)=CC(OC)=C1)C(OC2=CC(CC(CCCCCCC)=O)=C(C(O)=O)C(OC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "598.314", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718845", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "597.306578", "FORMULA": "C34H46O9", "INCHI": "InChI=1S/C34H46O9/c1-5-7-9-11-13-15-25(35)17-23-19-27(41-3)21-29(37)31(23)34(40)43-28-20-24(32(33(38)39)30(22-28)42-4)18-26(36)16-14-12-10-8-6-2/h19-22,37H,5-18H2,1-4H3,(H,38,39)", "INCHIAUX": "GACSBQUZRMQOAT-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][#Branch2][C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][Branch2][Ring2][Ring2][O][C][=C][C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][=O]", "SPLASH": "splash10-0bt9-0679010000-6f3e7996b9cf95bae479"}, "peaks": [[108.36647033691406, 12567.2685546875], [122.03733825683594, 446155.8125], [137.06100463867188, 201285.796875], [149.0253143310547, 17076.72265625], [177.05755615234375, 13545.1875], [226.06231689453125, 15541.0615234375], [242.09573364257812, 30905.7421875], [257.1174621582031, 77855.625], [263.1653747558594, 682142.875], [289.1463928222656, 14875.775390625], [307.1552429199219, 956038.875], [509.3285827636719, 33997.421875], [553.3203125, 12701.78125], [597.3109130859375, 63083.828125], [615.3294677734375, 14980.38671875]], "ms2_explained_intensity": 0.9598}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/420 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "2'-O-Methyltenuiorin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=CC(O)=C1C(OC2=CC(OC)=C(C(OC3=CC(O)=C(C(OC)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "510.153", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718846", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "509.145192", "FORMULA": "C27H26O10", "INCHI": "InChI=1S/C27H26O10/c1-13-7-16(33-4)10-19(28)23(13)26(31)37-18-9-15(3)24(21(12-18)34-5)27(32)36-17-8-14(2)22(20(29)11-17)25(30)35-6/h7-12,28-29H,1-6H3", "INCHIAUX": "KAQZQIDWGNABJT-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch2][Ring2][P][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][=O]", "SPLASH": "splash10-0532-0900000000-e0fe1b243f3aec2062e8"}, "peaks": [[65.00335693359375, 45636.3828125], [71.44900512695312, 28416.07421875], [77.0395736694336, 59606.28125], [105.03466033935547, 6164122.5], [121.02963256835938, 93891.7578125], [122.03718566894531, 60408.76953125], [137.06072998046875, 120237.421875], [146.72340393066406, 23309.958984375], [149.0244598388672, 12765898.0], [167.035400390625, 214408.796875], [167.0782470703125, 30592.359375], [174.63229370117188, 37140.67578125], [181.05072021484375, 7663787.5], [203.35606384277344, 28754.580078125], [345.09765625, 2484547.25], [363.2733459472656, 33874.33984375], [395.97021484375, 28911.228515625], [509.1456604003906, 1476377.375]], "ms2_explained_intensity": 0.9471}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/421 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2\"\"-O-Methyltenuiorin\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(OC)=CC(O)=C1C(OC2=CC(O)=C(C(OC3=CC(OC)=C(C(OC)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "510.153", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718847", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "509.145008", "FORMULA": "C27H26O10", "INCHI": "InChI=1S/C27H26O10/c1-13-7-16(33-4)10-19(28)22(13)26(31)36-17-8-14(2)23(20(29)11-17)27(32)37-18-9-15(3)24(25(30)35-6)21(12-18)34-5/h7-12,28-29H,1-6H3", "INCHIAUX": "AXWRJPJILHTYGR-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch2][Ring2][P][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][Branch1][C][C][=C][Ring1][=N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][=O]", "SPLASH": "splash10-0002-0902000000-95844ef045a3a7cd8333"}, "peaks": [[65.00336456298828, 46167.5546875], [67.58907318115234, 11860.2958984375], [105.03465270996094, 751572.4375], [106.04270935058594, 21314.0859375], [107.05055236816406, 21427.021484375], [121.02960205078125, 20257.875], [122.03715515136719, 18895.97265625], [123.04495239257812, 32888.59375], [135.0453643798828, 66408.765625], [140.53009033203125, 9541.4287109375], [149.02447509765625, 2469187.0], [150.03277587890625, 27989.783203125], [167.03514099121094, 73048.6875], [195.06695556640625, 76038.3359375], [225.05592346191406, 14623.9423828125], [269.0815124511719, 22402.2734375], [301.1083984375, 175890.984375], [313.07122802734375, 34008.5703125], [345.0977478027344, 860511.0625]], "ms2_explained_intensity": 0.9955}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/423 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "3-O-Methylthiophanic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(Cl)C(O)=C(Cl)C(O)=C3C2=O)=C(Cl)C(OC)=C1Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "407.913", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718848", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "406.904785", "FORMULA": "C15H8Cl4O5", "INCHI": "InChI=1S/C15H8Cl4O5/c1-3-4-10(20)5-11(21)7(17)12(22)8(18)14(5)24-13(4)9(19)15(23-2)6(3)16/h21-22H,1-2H3", "INCHIAUX": "YJJVWFBNTIAGHN-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][#Branch2][C][Ring1][=C][=O][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][Cl]", "SPLASH": "splash10-0a4l-0025900000-b1e30d2d17bae60a9ace"}, "peaks": [[52.54983901977539, 176159.6875], [53.11360549926758, 200143.234375], [79.4459228515625, 171422.765625], [94.05264282226562, 195936.5], [98.3568344116211, 182783.203125], [106.93558502197266, 177695.65625], [161.0794219970703, 170591.453125], [162.93624877929688, 567429.125], [173.96434020996094, 258097.796875], [178.7361602783203, 199317.265625], [207.9500274658203, 426882.03125], [235.94398498535156, 645286.6875], [263.9384765625, 400995.03125], [264.9464111328125, 529740.3125], [266.5010681152344, 180859.03125], [271.9186096191406, 708220.3125], [299.9157409667969, 716119.875], [328.9173889160156, 202102.109375], [362.8756103515625, 254209.53125], [391.8818054199219, 9079578.0], [399.39599609375, 195119.71875], [406.9049377441406, 14921138.0]], "ms2_explained_intensity": 0.4512}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/424 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "6-O-Methylthiophanic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(C(OC)=C(C(O)=C3C2=O)Cl)Cl)=C(C(O)=C1Cl)Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "407.913", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718849", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "406.904907", "FORMULA": "C15H8Cl4O5", "INCHI": "InChI=1S/C15H8Cl4O5/c1-3-4-10(20)5-11(21)7(17)15(23-2)9(19)14(5)24-13(4)8(18)12(22)6(3)16/h21-22H,1-2H3", "INCHIAUX": "IEVFFWFJHZLXBQ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][N][O][C][=C][Branch2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring1][=N][=O][Cl][Cl][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Cl][Cl]", "SPLASH": "splash10-0a4l-0016900000-cd619d4017afcf713242"}, "peaks": [[122.96331024169922, 84348.625], [162.9364471435547, 187948.25], [173.96493530273438, 89168.1640625], [207.949462890625, 242187.09375], [235.94412231445312, 214887.609375], [263.9374694824219, 110161.7578125], [264.9480285644531, 165701.078125], [271.9202575683594, 163691.140625], [299.91619873046875, 197012.828125], [305.9855651855469, 82591.4609375], [391.8815612792969, 6819791.5], [406.905029296875, 9417531.0]], "ms2_explained_intensity": 0.4655}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/425 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylvicanicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C(C(C)=C(Cl)C(OC)=C1C)=C1O2)OC3=C2C(C)=C(Cl)C(OC)=C3C", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "396.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718850", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "397.060577", "FORMULA": "C19H18Cl2O5", "INCHI": "InChI=1S/C19H18Cl2O5/c1-7-11-14(9(3)15(23-5)12(7)20)25-17-8(2)13(21)16(24-6)10(4)18(17)26-19(11)22/h1-6H3", "INCHIAUX": "HEANLACKBHLSDC-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#Branch1][C][Branch1][S][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Ring1][O][O][C][=C][Ring1][Ring2][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C]", "SPLASH": "splash10-0002-0119000000-6c9e33ebc170761dc72a"}, "peaks": [[79.05426025390625, 18416.48046875], [91.0542221069336, 17079.982421875], [93.06953430175781, 10911.34375], [95.04926300048828, 10849.7333984375], [107.04859924316406, 13347.9091796875], [114.09080505371094, 22821.572265625], [122.07276916503906, 57456.73828125], [142.01783752441406, 8757.556640625], [157.04144287109375, 230488.0], [197.0359344482422, 14610.9091796875], [213.0311737060547, 21106.73828125], [247.05178833007812, 24305.73828125], [248.02450561523438, 14850.107421875], [258.04443359375, 11503.04296875], [259.0522155761719, 36478.3125], [259.5809020996094, 10948.2587890625], [270.1254577636719, 21185.84375], [274.07476806640625, 21426.013671875], [275.04718017578125, 23490.8828125], [276.0524597167969, 11572.1640625], [282.9925231933594, 23822.5859375], [286.9674987792969, 9045.919921875], [287.04632568359375, 18262.35546875], [290.0718078613281, 12313.16015625], [291.0776672363281, 51665.984375], [295.02874755859375, 26846.541015625], [301.06298828125, 47537.73828125], [303.07891845703125, 44129.359375], [305.0939025878906, 49902.921875], [309.043212890625, 19792.23046875], [310.98541259765625, 21540.607421875], [318.063232421875, 17806.25390625], [318.1025085449219, 33862.53515625], [323.0262756347656, 11124.939453125], [326.0103454589844, 92301.84375], [326.0514831542969, 11545.0859375], [333.0888366699219, 168131.015625], [337.04132080078125, 40900.8046875], [341.0296325683594, 188577.046875], [341.0738525390625, 49518.23828125], [346.06036376953125, 11048.8115234375], [361.08404541015625, 36056.9375], [365.03399658203125, 24683.15234375], [369.06512451171875, 144981.96875], [396.8011169433594, 19197.2734375], [397.0605163574219, 1059026.5]], "ms2_explained_intensity": 0.5372}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/426 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl virensate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.085", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718851", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.076267", "FORMULA": "C19H16O8", "INCHI": "InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3", "INCHIAUX": "HTAATVDZOHXHBE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=N][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch2][Ring1][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][C][C][=O][O]", "SPLASH": "splash10-00dj-0196000000-113758d18b513039c6e3"}, "peaks": [[58.37193298339844, 261672.15625], [58.70238494873047, 280229.3125], [68.998291015625, 784067.625], [102.5494384765625, 273019.78125], [105.03478240966797, 490858.25], [123.39804077148438, 267050.875], [149.0253448486328, 422536.90625], [168.05902099609375, 300333.5], [173.060546875, 383706.5], [175.04054260253906, 402994.0625], [183.0821075439453, 331022.125], [187.04107666015625, 358473.46875], [196.05271911621094, 1792271.5], [197.06219482421875, 443663.03125], [201.0560760498047, 1158671.0], [209.0609130859375, 1073612.25], [210.0686798095703, 582932.9375], [211.0759735107422, 904886.75], [224.04763793945312, 433886.03125], [225.056640625, 329643.53125], [229.050537109375, 1221630.125], [237.0575714111328, 378781.09375], [238.0634002685547, 476453.25], [239.0712127685547, 1665751.75], [257.0455627441406, 5420620.0], [267.0662841796875, 3154771.75], [277.0513000488281, 497573.21875], [295.0612487792969, 22257064.0], [296.780517578125, 264215.75], [311.05877685546875, 417024.03125], [327.0877685546875, 1004410.6875], [339.050537109375, 2697508.25], [371.0769348144531, 22643542.0], [373.69085693359375, 269566.4375], [377.7662048339844, 309167.4375]], "ms2_explained_intensity": 0.6678}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/428 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Microphyllinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC(=O)CC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CC(=O)CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "528.236", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718852", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "527.228071", "FORMULA": "C29H36O9", "INCHI": "InChI=1S/C29H36O9/c1-4-6-8-10-20(30)12-18-15-23(17-24(32)26(18)28(34)35)38-29(36)27-19(13-21(31)11-9-7-5-2)14-22(37-3)16-25(27)33/h14-17,32-33H,4-13H2,1-3H3,(H,34,35)", "INCHIAUX": "ZYBMBXGISAHLBW-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][C][C][C]", "SPLASH": "splash10-00ba-0390050000-28adefdac3cd5006c6a9"}, "peaks": [[67.66093444824219, 226446.15625], [81.0346450805664, 2264559.5], [105.03462219238281, 2504288.5], [115.77156066894531, 243719.390625], [123.04521179199219, 3198592.75], [123.4733657836914, 218606.375], [146.03750610351562, 1062449.0], [149.02427673339844, 2794353.0], [221.1186981201172, 5469743.5], [247.09765625, 12816298.0], [261.1137390136719, 339823.03125], [265.1082458496094, 7902663.5], [439.2469177246094, 470681.46875], [527.2288208007812, 16496471.0]], "ms2_explained_intensity": 0.6932}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/429 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Miriquidic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)CCC(=O)CC)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "458.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718853", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.185220", "FORMULA": "C25H30O8", "INCHI": "InChI=1S/C25H30O8/c1-4-6-7-8-15-12-19(14-20(27)22(15)24(29)30)33-25(31)23-16(9-10-17(26)5-2)11-18(32-3)13-21(23)28/h11-14,27-28H,4-10H2,1-3H3,(H,29,30)", "INCHIAUX": "UCYIOAVHQGSYLP-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring2][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-1190400000-139c144ed83a139f917d"}, "peaks": [[63.02400588989258, 461727.375], [69.84574890136719, 185549.875], [76.3033447265625, 213793.171875], [81.03446960449219, 274726.4375], [88.8725357055664, 177337.609375], [91.01895904541016, 3089222.5], [105.0350341796875, 305603.25], [118.60527038574219, 162800.15625], [122.03807067871094, 182794.953125], [133.10206604003906, 359097.84375], [135.0818328857422, 194099.84375], [135.11825561523438, 345429.4375], [137.09710693359375, 996329.3125], [161.09756469726562, 1571501.875], [168.8390655517578, 186331.171875], [173.68389892578125, 175058.578125], [179.107666015625, 3156545.75], [205.08706665039062, 19301342.0], [223.09754943847656, 18007584.0], [251.09262084960938, 532785.9375], [330.4977111816406, 171131.078125], [352.2224426269531, 201169.546875], [369.20660400390625, 639226.6875], [457.1865539550781, 19653160.0]], "ms2_explained_intensity": 0.7005}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/430 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Monoacetylgraciliformin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC2=C(C(O)=C3C([C@H]4[C@H](OC(C)=O)[C@H]5[C@]3([C@@H]6[C@H](O)[C@H]5[C@]47C(C6=O)=C(O)C8=C(C=C(C)C=C8O)C7=O)C2=O)=O)C(O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "584.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718854", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "583.124574", "FORMULA": "C32H24O11", "INCHI": "InChI=1S/C32H24O11/c1-8-4-11-15(13(34)6-8)23(36)19-26(39)21-25(38)17-18-28(43-10(3)33)22(31(17,19)29(11)41)27(40)20-24(37)16-12(30(42)32(18,20)21)5-9(2)7-14(16)35/h4-7,17-18,21-22,25,28,34-38H,1-3H3/t17-,18-,21+,22-,25+,28+,31-,32-/m0/s1", "INCHIAUX": "MKBFGRKXGKBEGT-ROVJHLOKSA-N", "SELFIES": "[C][C][=C][C][=C][Branch2][=Branch1][=Branch2][C][Branch1][C][O][=C][C][Branch2][Branch1][#C][C@H1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C@][Ring1][#Branch2][Branch2][Ring2][=Branch2][C@@H1][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C@][Ring1][=N][C][Branch1][Branch1][C][Ring1][#Branch1][=O][=C][Branch1][C][O][C][=C][Branch1][O][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][Ring1][#C][=O][C][Ring2][Ring2][Ring1][=O][=O][C][Branch1][C][O][=C][Ring2][Ring2][#Branch2]", "SPLASH": "splash10-0059-0070490000-b5eafdf8e50625601567"}, "peaks": [[66.98233032226562, 21106.58203125], [71.95970916748047, 17820.76953125], [74.7869873046875, 19368.60546875], [114.76851654052734, 18427.619140625], [120.71040344238281, 19630.400390625], [122.72071838378906, 19039.841796875], [165.0745086669922, 29391.10546875], [178.97634887695312, 18602.96484375], [181.06707763671875, 24204.11328125], [210.0338592529297, 28593.54296875], [225.05589294433594, 1465334.5], [236.06356811523438, 22677.03515625], [257.04669189453125, 42449.75390625], [297.0409240722656, 29385.525390625], [312.99462890625, 91678.0546875], [388.0779113769531, 22814.955078125], [417.0788879394531, 56777.47265625], [434.0854797363281, 24192.798828125], [435.08782958984375, 400014.15625], [451.0826110839844, 100931.734375], [452.0904235839844, 46574.171875], [453.09796142578125, 122682.828125], [461.10858154296875, 32965.9140625], [463.0821533203125, 46467.734375], [477.1002502441406, 32779.48828125], [505.0946044921875, 84640.046875], [523.1039428710938, 674852.375], [547.0839233398438, 78144.4140625], [583.1261596679688, 985263.125], [593.7542114257812, 24145.673828125]], "ms2_explained_intensity": 0.7281}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/431 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Murolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@H](CCCCCCCCCCCCC[C@@H]1[C@H](C(=C)C(=O)O1)C(=O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "368.256", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718855", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "367.248012", "FORMULA": "C21H36O5", "INCHI": "InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16,18-19,22H,2-15H2,1H3,(H,23,24)/t16-,18-,19+/m1/s1", "INCHIAUX": "UYUDMGMNHAKPEV-QRQLOZEOSA-N", "SELFIES": "[C][C@H1][Branch2][Ring2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C@H1][Branch1][N][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-01b9-0009000000-71e5be54309a96134ede"}, "peaks": [[50.83009719848633, 308649.375], [57.03449630737305, 536793.6875], [59.79152297973633, 331692.9375], [126.19023895263672, 326021.375], [155.1442108154297, 335079.875], [257.27978515625, 381294.96875], [263.2388610839844, 475641.53125], [277.2541198730469, 1350054.375], [279.268310546875, 1043155.5], [323.25927734375, 12984818.0], [367.2486267089844, 24174358.0]], "ms2_explained_intensity": 0.3959}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/432 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Myelochroic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC(=O)OCCCCCCCCCCCCCCC[C@@H]1[C@H](C(=C)C(=O)O1)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "410.267", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718856", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "409.258831", "FORMULA": "C23H38O6", "INCHI": "InChI=1S/C23H38O6/c1-18-21(22(25)26)20(29-23(18)27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-19(2)24/h20-21H,1,3-17H2,2H3,(H,25,26)/t20-,21+/m1/s1", "INCHIAUX": "LQMFUZJZXHFRKV-RTWAWAEBSA-N", "SELFIES": "[C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C@H1][Branch1][N][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-1009100000-438d5c910047b2e1fe19"}, "peaks": [[59.013877868652344, 264551.03125], [73.30824279785156, 16820.953125], [113.2815170288086, 16854.66015625], [125.45406341552734, 18366.947265625], [202.15982055664062, 16074.9619140625], [226.12643432617188, 18262.447265625], [253.51475524902344, 17404.123046875], [265.19036865234375, 16132.423828125], [303.4277038574219, 22940.62890625], [307.6811218261719, 17840.0390625], [323.257080078125, 36390.06640625], [365.2695617675781, 1957696.75], [383.4619140625, 16551.00390625], [409.25823974609375, 384054.625]], "ms2_explained_intensity": 0.801}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/433 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Neodihydromurolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C([C@@H]([C@@H]1C)[C@@H](CCCCCCCCCCCCC[C@H](O)C)OC1=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "370.272", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718857", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "369.263402", "FORMULA": "C21H38O5", "INCHI": "InChI=1S/C21H38O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16-19,22H,3-15H2,1-2H3,(H,23,24)/t16-,17+,18-,19+/m1/s1", "INCHIAUX": "IQOBRUHFIHSLSL-HCXYKTFWSA-N", "SELFIES": "[O][=C][Branch2][Ring2][C][C@@H1][Branch1][Ring1][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][O][C][Ring2][Ring1][Branch1][=O][O]", "SPLASH": "splash10-014i-0019000000-72c078aabdf19b3d6dae"}, "peaks": [[50.98801040649414, 731930.0625], [82.22637176513672, 766420.25], [84.08319091796875, 832696.25], [85.60054779052734, 849365.75], [89.88103485107422, 758028.5], [265.25341796875, 4897487.0], [271.1688537597656, 773930.4375], [279.2698059082031, 8933852.0], [308.8818359375, 883700.6875], [325.27496337890625, 16728381.0], [369.2642822265625, 102228328.0]], "ms2_explained_intensity": 0.2264}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/434 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Neotricone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4)C(=O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.048", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718858", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.040094", "FORMULA": "C18H12O9", "INCHI": "InChI=1S/C18H12O9/c1-5-3-8(19)11(16(21)22)15-9(5)18(24)27-13-6(2)12(20)10-7(14(13)26-15)4-25-17(10)23/h3,19-20H,4H2,1-2H3,(H,21,22)", "INCHIAUX": "MVANNUHXKUVXCX-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=C][=C][Branch2][Ring2][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-00di-0059000000-9cb49b2262500ea95c60"}, "peaks": [[94.2407455444336, 353496.03125], [135.68653869628906, 356635.59375], [168.0567169189453, 395092.25], [170.6146697998047, 345871.21875], [195.0831756591797, 390564.15625], [196.05337524414062, 1514365.25], [209.06016540527344, 568115.8125], [211.07640075683594, 1463085.125], [212.04833984375, 560002.25], [221.0639190673828, 378119.25], [239.07073974609375, 3472798.75], [255.06629943847656, 2574213.5], [281.0461730957031, 1401920.375], [283.0614929199219, 8871688.0], [299.0547790527344, 488802.375], [309.0411376953125, 618680.6875], [327.0511169433594, 10236847.0], [327.09771728515625, 701552.875], [371.04058837890625, 23232054.0]], "ms2_explained_intensity": 0.5621}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/435 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Nephroarctin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C=O)O)C=O)O)C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718859", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.112639", "FORMULA": "C20H20O7", "INCHI": "InChI=1S/C20H20O7/c1-9-6-15(26-5)12(4)19(10(9)2)27-20(25)16-11(3)13(7-21)17(23)14(8-22)18(16)24/h6-8,23-24H,1-5H3", "INCHIAUX": "COJRBNIKTUZKMH-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][#Branch2][=C][Branch2][Ring2][Branch1][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][=C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=O][O][C][=O][O][C][O][C]", "SPLASH": "splash10-05fr-0269000000-2f4f5fae29bb595cdf12"}, "peaks": [[51.85015106201172, 363567.03125], [54.62882995605469, 398950.34375], [65.00335693359375, 1124004.25], [68.99837493896484, 1093189.5], [72.62662506103516, 339455.375], [91.01860046386719, 430515.15625], [105.03460693359375, 357444.9375], [107.01385498046875, 1421076.375], [109.02957153320312, 443162.0625], [133.0296630859375, 685715.75], [135.0085906982422, 1124366.25], [149.02432250976562, 396936.15625], [150.0684356689453, 2835857.25], [161.02354431152344, 493825.4375], [165.00677490234375, 393317.09375], [165.09230041503906, 5603568.0], [177.01913452148438, 919157.0625], [202.99826049804688, 2198437.25], [205.0142822265625, 33381096.0], [309.9036865234375, 406048.1875], [371.11309814453125, 46488888.0]], "ms2_explained_intensity": 0.5204}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/436 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Nephromopsic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCC[C@H]1[C@H]([C@H](C(=O)O1)C)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "326.246", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718860", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "325.238077", "FORMULA": "C19H34O4", "INCHI": "InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h15-17H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17+/m1/s1", "INCHIAUX": "WLGALFYTFVOQPY-IKGGRYGDSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][C@H1][Branch1][N][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-0119000000-ca8f460155e6e65597e3"}, "peaks": [[69.03461456298828, 262417.875], [98.61148834228516, 111866.09375], [106.26177978515625, 125589.3203125], [113.02435302734375, 1146565.625], [281.248291015625, 1882597.875], [325.2384033203125, 9123710.0]], "ms2_explained_intensity": 0.2601}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/437 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norargopsin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(C([H])=O)=C2OC(C(C)=C(Cl)C(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "382.001", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718861", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "380.992920", "FORMULA": "C17H12Cl2O6", "INCHI": "InChI=1S/C17H12Cl2O6/c1-5-9-16(8(4-20)13(22)10(5)18)24-14-6(2)11(19)12(21)7(3)15(14)25-17(9)23/h4,21-22H,1-3H3", "INCHIAUX": "PNQBQYZRSVAYKB-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Ring1][N][O][C][Branch1][#C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-001i-0019000000-9026f939d4510671b03c"}, "peaks": [[66.63017272949219, 420885.5625], [68.85159301757812, 432789.65625], [68.99828338623047, 977474.0], [79.48533630371094, 447399.46875], [181.06591796875, 412351.5625], [197.06109619140625, 554533.875], [209.05972290039062, 516036.4375], [225.05670166015625, 581545.6875], [261.0314636230469, 1098568.25], [273.0328369140625, 2980985.25], [274.3954162597656, 428715.21875], [289.02685546875, 2944568.0], [301.0276184082031, 5588079.0], [309.0088195800781, 763838.6875], [317.02215576171875, 5687270.0], [345.0158996582031, 5000093.0], [380.9933166503906, 34170360.0], [398.7170104980469, 414985.625]], "ms2_explained_intensity": 0.4274}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/438 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norbaeomycesic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C=O)C(O)=CC(C)=C1C(OC2=C(C)C(O)=C(C(O)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "360.085", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718862", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.076197", "FORMULA": "C18H16O8", "INCHI": "InChI=1S/C18H16O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-6,20-22H,1-3H3,(H,23,24)", "INCHIAUX": "OSOPPDZKOZTJJK-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][N][=O]", "SPLASH": "splash10-001i-0900000000-d5f56108f255d651ac3d"}, "peaks": [[51.86087417602539, 544425.6875], [55.01900863647461, 1735454.875], [68.99829864501953, 1287136.0], [81.03471374511719, 1600007.75], [93.0709228515625, 3131077.75], [95.05024719238281, 777062.375], [105.03475952148438, 1407755.125], [119.0503158569336, 6684222.0], [125.89679718017578, 546185.3125], [133.02969360351562, 1478403.0], [137.06088256835938, 14022506.0], [163.04010009765625, 11461368.0], [177.01931762695312, 13302723.0], [181.0506591796875, 92633112.0], [195.02989196777344, 15739457.0], [359.0766296386719, 13374545.0]], "ms2_explained_intensity": 0.9195}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/439 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norcolensoic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C2C(=CC(=C1)O)OC3=C(C=C(C(=C3CCCCC)C(=O)O)O)OC2=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "428.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718863", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "427.176091", "FORMULA": "C24H28O7", "INCHI": "InChI=1S/C24H28O7/c1-3-5-7-9-14-11-15(25)12-18-20(14)24(29)31-19-13-17(26)21(23(27)28)16(22(19)30-18)10-8-6-4-2/h11-13,25-26H,3-10H2,1-2H3,(H,27,28)", "INCHIAUX": "LRBGPGNQUCAQOQ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][P][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][C][Ring2][Ring1][Branch2][=O]", "SPLASH": "splash10-004i-0148900000-7bb104074526919b1846"}, "peaks": [[52.09894943237305, 283328.90625], [83.9322280883789, 279370.375], [85.77590942382812, 258858.96875], [90.84698486328125, 316923.90625], [91.01900482177734, 716129.0], [92.59760284423828, 289341.9375], [105.239501953125, 268014.21875], [133.10227966308594, 2447781.5], [144.31080627441406, 264170.75], [158.03744506835938, 357534.21875], [172.05386352539062, 590618.375], [179.10675048828125, 376362.375], [184.05316162109375, 748455.0625], [186.03289794921875, 409000.1875], [197.06207275390625, 477540.84375], [198.06884765625, 1254172.625], [200.0482177734375, 3163013.0], [205.08731079101562, 3683563.75], [211.07733154296875, 1170810.875], [213.05645751953125, 1238235.0], [225.0570831298828, 1364547.625], [225.09217834472656, 1260478.5], [226.06349182128906, 813164.9375], [227.03485107421875, 739475.5], [227.0714569091797, 759907.8125], [228.0443878173828, 547553.0], [237.0587921142578, 320792.28125], [238.06431579589844, 531049.8125], [239.07376098632812, 604555.625], [241.05091857910156, 640110.0625], [241.0876922607422, 273113.09375], [243.10324096679688, 1002784.1875], [253.08790588378906, 301204.21875], [253.12423706054688, 491626.1875], [254.1333770751953, 387208.5], [267.13897705078125, 578452.5625], [268.1114196777344, 1041734.4375], [281.11712646484375, 539982.875], [282.1262512207031, 4013867.0], [284.1060485839844, 1830368.125], [295.1325378417969, 1504183.75], [297.11358642578125, 482460.40625], [311.19940185546875, 311017.28125], [315.1973876953125, 2382392.75], [338.1907653808594, 1006945.25], [339.19647216796875, 23916518.0], [341.17547607421875, 16350069.0], [365.1722106933594, 459795.09375], [383.1862487792969, 16004087.0], [409.167724609375, 394331.125], [427.1763610839844, 63784980.0]], "ms2_explained_intensity": 0.5916}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/440 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Nordechloropannarin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(O)C(C([H])=O)=C2OC(C(C)=CC(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "314.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718864", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "313.071260", "FORMULA": "C17H14O6", "INCHI": "InChI=1S/C17H14O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-6,19-20H,1-3H3", "INCHIAUX": "KZZIDFSUFCJBAK-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Ring1][O][O][C][Branch1][N][C][Branch1][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-03di-1169000000-1ecabec195f9ab0eebd4"}, "peaks": [[68.99827575683594, 32945486.0], [105.03486633300781, 2407052.0], [118.60955810546875, 1248433.375], [149.024658203125, 1720694.375], [151.04000854492188, 2326553.25], [155.52084350585938, 1377614.125], [171.08123779296875, 2259184.75], [172.05422973632812, 1643217.0], [173.06021118164062, 2015511.375], [177.01829528808594, 2578202.75], [180.05943298339844, 1352958.25], [181.06698608398438, 1580300.625], [183.0457763671875, 2865656.0], [187.0411834716797, 1575222.75], [189.05540466308594, 2448390.75], [197.06088256835938, 3974944.5], [198.0685272216797, 2201725.25], [201.05624389648438, 4250152.5], [213.05413818359375, 1899112.875], [213.09255981445312, 2546759.0], [215.07090759277344, 3125940.25], [217.087646484375, 1726646.875], [223.07669067382812, 3656285.0], [225.05589294433594, 6980013.5], [226.06365966796875, 15625894.0], [229.05007934570312, 3487347.25], [240.58901977539062, 1280527.625], [241.08680725097656, 20600292.0], [243.06686401367188, 13435702.0], [251.07139587402344, 7842465.0], [253.0513916015625, 1416390.75], [254.05877685546875, 9450696.0], [257.0467529296875, 2648671.75], [269.0820007324219, 37583108.0], [285.0761413574219, 4811175.5], [313.07196044921875, 194055696.0]], "ms2_explained_intensity": 0.5087}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/441 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Nordivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "374.137", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718865", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "373.128365", "FORMULA": "C20H22O7", "INCHI": "InChI=1S/C20H22O7/c1-3-5-11-7-13(21)9-15(22)18(11)20(26)27-14-8-12(6-4-2)17(19(24)25)16(23)10-14/h7-10,21-23H,3-6H2,1-2H3,(H,24,25)", "INCHIAUX": "KDWGMSJHASISHI-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][C][C]", "SPLASH": "splash10-0002-0900000000-e2483554989bd6369fa0"}, "peaks": [[59.14847946166992, 1125727.625], [63.02394485473633, 1281831.875], [81.03473663330078, 3471591.25], [87.57735443115234, 1219834.5], [91.01889038085938, 10384206.0], [101.77515411376953, 1115520.25], [107.08634948730469, 8141655.0], [109.0659408569336, 11623599.0], [113.07801055908203, 1162302.25], [133.06602478027344, 6186069.0], [151.0765838623047, 34419452.0], [151.09133911132812, 2300854.0], [177.05572509765625, 22067944.0], [184.9075164794922, 1151318.75], [195.06626892089844, 216460800.0], [353.8998107910156, 1745608.625], [373.1296691894531, 19179192.0]], "ms2_explained_intensity": 0.9155}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/442 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norgangaleoidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C1=C(O)C=C(C(OC2=C(Cl)C(O)=C(Cl)C(C)=C23)=C1C)OC3=O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "397.996", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718866", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "396.987946", "FORMULA": "C17H12Cl2O7", "INCHI": "InChI=1S/C17H12Cl2O7/c1-5-10-15(12(19)13(21)11(5)18)26-14-6(2)9(16(22)24-3)7(20)4-8(14)25-17(10)23/h4,20-21H,1-3H3", "INCHIAUX": "RZYQLUPPJFXCIZ-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring2][=C][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][C][O][C][Ring1][Branch1][=O][O][C]", "SPLASH": "splash10-006t-0019000000-78c6fde55a87b8a70667"}, "peaks": [[111.96341705322266, 510881.0], [122.74549102783203, 583651.125], [130.2259063720703, 586296.5], [133.6695556640625, 530673.3125], [172.95726013183594, 929549.75], [186.8298797607422, 591609.5], [193.02792358398438, 781296.3125], [194.84178161621094, 567278.4375], [201.0127410888672, 599916.5], [242.96327209472656, 2230534.75], [263.9764404296875, 957475.5], [264.9830322265625, 2122064.0], [268.9768981933594, 1300812.0], [292.9776916503906, 3531519.0], [295.34222412109375, 584233.25], [296.97210693359375, 11696420.0], [311.3772888183594, 620564.25], [311.8511657714844, 489293.5625], [320.9727478027344, 47713048.0], [328.99566650390625, 766508.75], [352.9990234375, 1258963.75], [364.9622497558594, 10688064.0], [396.98834228515625, 53823432.0]], "ms2_explained_intensity": 0.5895}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/443 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norisonotatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C1OC2=C(C(C(O)=O)=C(C(C)=C2O3)O)C)=CC(C)=C1C3=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "330.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718867", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "329.066728", "FORMULA": "C17H14O7", "INCHI": "InChI=1S/C17H14O7/c1-6-4-9(18)5-10-11(6)17(22)24-15-8(3)13(19)12(16(20)21)7(2)14(15)23-10/h4-5,18-19H,1-3H3,(H,20,21)", "INCHIAUX": "UWICNODCHWLIIR-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Ring1][=C][C][=C][O][C][=C][Branch2][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][#Branch2][O][O][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C][Ring1][Branch2][=O]", "SPLASH": "splash10-00g0-0191000000-17b89f78991aa3ae8173"}, "peaks": [[58.0059814453125, 267140.40625], [73.3158950805664, 216557.453125], [78.01122283935547, 230484.546875], [89.00347137451172, 249445.65625], [121.02982330322266, 704729.25], [139.0555419921875, 1212759.375], [155.05007934570312, 332970.875], [166.04183959960938, 416472.84375], [182.0367889404297, 397863.625], [183.0453643798828, 1347026.25], [194.03684997558594, 2162649.25], [197.06082153320312, 348716.6875], [198.06881713867188, 685653.4375], [198.25439453125, 243488.21875], [199.04061889648438, 605021.5], [210.0320587158203, 710967.75], [211.04013061523438, 1427458.125], [212.048828125, 555677.625], [225.0564422607422, 608296.3125], [226.0632781982422, 230163.5625], [227.03480529785156, 1829007.75], [229.05003356933594, 451789.46875], [238.02748107910156, 5302672.5], [239.0348358154297, 664362.4375], [253.05068969726562, 6576766.5], [255.02972412109375, 831339.4375], [270.05340576171875, 15924368.0], [285.07684326171875, 7871495.5], [285.1158447265625, 472359.15625], [326.1040344238281, 391078.28125], [329.0666198730469, 8269472.5]], "ms2_explained_intensity": 0.8441}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/444 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norlichexanthone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "258.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718868", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "257.045064", "FORMULA": "C14H10O5", "INCHI": "InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3", "INCHIAUX": "AQZHBCDRWFMXIN-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring1][O][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][O]", "SPLASH": "splash10-0a4i-0190000000-be85510372c40666979c"}, "peaks": [[57.86464309692383, 1287129.625], [69.39031219482422, 1416160.75], [93.31304168701172, 1427550.75], [105.03441619873047, 4469679.5], [143.050048828125, 1711271.75], [147.04446411132812, 2446949.75], [149.02456665039062, 17911334.0], [157.0656280517578, 12130392.0], [159.04611206054688, 2246901.5], [161.06036376953125, 2463869.0], [183.04457092285156, 2467567.0], [185.06138610839844, 11622170.0], [189.054931640625, 6825715.0], [213.05593872070312, 32143536.0], [215.0341796875, 6894056.0], [229.1234130859375, 1548160.375], [257.0455017089844, 444105408.0], [261.420166015625, 1563995.0]], "ms2_explained_intensity": 0.1863}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/445 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norlobaridone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C2C(=CC(=C1)O)OC(=O)C3=C(C=C(C=C3O2)O)C(=O)CCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "398.173", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718869", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "397.164821", "FORMULA": "C23H26O6", "INCHI": "InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3", "INCHIAUX": "ZSMRNRJMUKTCNH-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][S][O][C][=Branch1][C][=O][C][C][C][C]", "SPLASH": "splash10-0002-0019000000-27766a7b59d0dac7574a"}, "peaks": [[50.067100524902344, 347849.5], [52.40059280395508, 385817.40625], [96.43437957763672, 408866.9375], [159.0455322265625, 709103.875], [187.04298400878906, 474313.3125], [188.04847717285156, 831396.625], [193.08688354492188, 587855.3125], [201.0557403564453, 4786067.0], [219.0660400390625, 748694.625], [221.63323974609375, 373867.21875], [225.05648803710938, 514339.375], [229.08721923828125, 380641.8125], [241.014404296875, 752033.875], [243.0670166015625, 751348.625], [243.1025390625, 481762.09375], [267.06640625, 558293.625], [269.04547119140625, 590228.5625], [278.0906982421875, 457225.9375], [296.10498046875, 782526.625], [313.1080627441406, 1442897.75], [326.0791931152344, 3037189.5], [329.1754150390625, 5139247.0], [340.0955810546875, 891697.875], [353.17596435546875, 10747912.0], [355.15447998046875, 2297001.25], [369.1720886230469, 480550.78125], [397.16558837890625, 64231876.0]], "ms2_explained_intensity": 0.3538}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/446 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norlobariol", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)O)O)OC2=CC(=CC3=C2C(=O)OC3(CCCC)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718870", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.175521", "FORMULA": "C23H28O7", "INCHI": "InChI=1S/C23H28O7/c1-3-5-7-8-14-10-15(24)12-18(26)21(14)29-19-13-16(25)11-17-20(19)22(27)30-23(17,28)9-6-4-2/h10-13,24-26,28H,3-9H2,1-2H3", "INCHIAUX": "PJVNXUCWWQWCSS-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][Branch1][C][C][C][C][O][O]", "SPLASH": "splash10-00di-0309200000-ba2379223ba9c32e0318"}, "peaks": [[65.03988647460938, 160836.609375], [65.54440307617188, 120906.9453125], [73.52339935302734, 118076.859375], [80.27835845947266, 131408.234375], [86.95408630371094, 140836.4375], [90.20484924316406, 123437.84375], [93.03460693359375, 363977.84375], [95.56414794921875, 139860.890625], [97.37724304199219, 135246.046875], [107.05062866210938, 148605.34375], [108.02171325683594, 487161.25], [109.02936553955078, 174406.734375], [111.99488067626953, 137475.625], [122.03693389892578, 142943.578125], [124.01709747314453, 346421.1875], [137.0252685546875, 208158.125], [151.0399627685547, 274080.375], [165.09226989746094, 242836.03125], [193.08729553222656, 1819307.625], [194.09518432617188, 359600.65625], [195.10256958007812, 306176.5], [267.9107971191406, 140723.75], [353.1770324707031, 250380.859375], [371.1861877441406, 12860680.0], [415.1759338378906, 4157333.0]], "ms2_explained_intensity": 0.7783}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/447 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norlobariol methyl ester", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC2=C(C(OC2(CCCC)OC)=O)C(OC3=C(O)C=C(O)C=C3CCCCC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718871", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.191201", "FORMULA": "C24H30O7", "INCHI": "InChI=1S/C24H30O7/c1-4-6-8-9-15-11-16(25)13-19(27)22(15)30-20-14-17(26)12-18-21(20)23(28)31-24(18,29-3)10-7-5-2/h11-14,25-27H,4-10H2,1-3H3", "INCHIAUX": "BYJCTGDELYFEFR-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][=C][Branch1][P][C][Branch1][=N][O][C][Ring1][Branch1][Branch1][Branch1][C][C][C][C][O][C][=O][C][Branch2][Ring1][Branch1][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][C][C][C][=C][Ring2][Ring1][=C]", "SPLASH": "splash10-004i-0230900000-f0fb015f5cbb6a09ebf8"}, "peaks": [[52.716026306152344, 517324.84375], [84.97578430175781, 550106.9375], [91.01891326904297, 932368.0], [107.4359359741211, 505298.625], [108.02180480957031, 1878891.125], [123.26427459716797, 496037.0625], [131.08660888671875, 938467.3125], [132.02182006835938, 2916277.25], [133.02915954589844, 1537802.875], [135.00872802734375, 1253614.125], [145.02987670898438, 892022.0], [146.03762817382812, 1721044.125], [147.00897216796875, 1566973.25], [147.08241271972656, 644971.125], [151.07638549804688, 519502.03125], [153.91265869140625, 509841.875], [161.0247039794922, 1183420.25], [162.03334045410156, 552906.0], [163.03993225097656, 993875.0625], [165.09197998046875, 791624.6875], [175.07603454589844, 4079356.25], [176.0120391845703, 3401515.0], [177.0196990966797, 2328411.25], [178.9987335205078, 1557111.375], [189.01995849609375, 1632410.125], [190.028564453125, 1242013.625], [190.0631103515625, 1722765.625], [191.07211303710938, 1210426.375], [193.0867919921875, 1026532.375], [199.32601928710938, 590852.5], [201.05552673339844, 1254739.75], [219.0662384033203, 7402173.0], [219.1034698486328, 1986096.625], [233.0829620361328, 1037231.875], [241.01510620117188, 851451.625], [247.9628143310547, 499428.90625], [250.08474731445312, 10015046.0], [251.0927276611328, 29402348.0], [326.0793151855469, 591273.0625], [329.1730041503906, 842205.5625], [353.1755065917969, 2472523.5], [385.2023010253906, 3881807.5], [397.1645812988281, 2927208.0], [411.1822509765625, 2716401.25], [429.1915283203125, 153251728.0], [430.1952209472656, 806096.3125]], "ms2_explained_intensity": 0.3925}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/448 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Normiriquidic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(O)=O)C(O)=CC(OC(C2=C(CCC(CC)=O)C=C(O)C=C2O)=O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "444.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718872", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "443.170101", "FORMULA": "C24H28O8", "INCHI": "InChI=1S/C24H28O8/c1-3-5-6-7-14-11-18(13-20(28)21(14)23(29)30)32-24(31)22-15(8-9-16(25)4-2)10-17(26)12-19(22)27/h10-13,26-28H,3-9H2,1-2H3,(H,29,30)", "INCHIAUX": "KFKDPBHDQRZEBN-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][C][Branch2][Ring1][=N][O][C][Branch2][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][C][C][Branch1][Ring1][C][C][=O][C][=C][Branch1][C][O][C][=C][Ring1][=N][O][=O][=C][Ring2][Ring1][O]", "SPLASH": "splash10-00di-0190000000-2d6ca400b494526029f9"}, "peaks": [[81.03453826904297, 854207.6875], [84.3099136352539, 716515.625], [91.01913452148438, 2079009.375], [95.05052185058594, 999278.125], [119.05146026611328, 740416.625], [122.03813934326172, 905017.5625], [132.2396240234375, 723856.0625], [135.1177978515625, 1909686.25], [137.09718322753906, 3908270.75], [175.07672119140625, 1330784.625], [179.10794067382812, 13826228.0], [205.08749389648438, 3054533.25], [216.78915405273438, 736796.375], [219.06617736816406, 9861990.0], [223.09762573242188, 95303864.0], [237.0768585205078, 27764892.0], [443.16864013671875, 8649930.0]], "ms2_explained_intensity": 0.9333}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/449 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Nornotatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "330.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718873", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "329.066320", "FORMULA": "C17H14O7", "INCHI": "InChI=1S/C17H14O7/c1-6-4-9(18)7(2)15-12(6)17(22)23-11-5-10(19)13(16(20)21)8(3)14(11)24-15/h4-5,18-19H,1-3H3,(H,20,21)", "INCHIAUX": "HETZRHDDRHBPKX-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][C][O]", "SPLASH": "splash10-004l-0089000000-2927b74fa57b5716f61f"}, "peaks": [[78.7021484375, 1379229.375], [100.08267211914062, 1847607.125], [137.56362915039062, 1523483.625], [148.5994110107422, 1457554.25], [173.06106567382812, 1932570.5], [175.03990173339844, 2575822.0], [177.05706787109375, 1690024.0], [197.05828857421875, 1558011.25], [201.0555877685547, 8906549.0], [213.0920867919922, 2383868.25], [217.0872802734375, 8022197.0], [225.05630493164062, 1675745.25], [241.08718872070312, 80896104.0], [243.06570434570312, 10324316.0], [285.0771484375, 17373060.0], [329.06695556640625, 129962832.0]], "ms2_explained_intensity": 0.4964}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/450 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norobtusatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(C)=CC(O)=C1C)C(OC2=CC(C)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "332.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718874", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "331.081857", "FORMULA": "C17H16O7", "INCHI": "InChI=1S/C17H16O7/c1-7-4-10(6-12(19)13(7)16(21)22)24-17(23)14-8(2)5-11(18)9(3)15(14)20/h4-6,18-20H,1-3H3,(H,21,22)", "INCHIAUX": "ZZRJKVOZUKXTRP-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][O][=O]", "SPLASH": "splash10-014i-0900000000-d1f44cc3e4f7a94febcd"}, "peaks": [[64.72391510009766, 841143.375], [79.05534362792969, 12802115.0], [81.03465270996094, 14392878.0], [88.52521514892578, 966922.6875], [105.03480529785156, 5424781.5], [116.7355728149414, 762011.1875], [119.05034637451172, 6097679.0], [121.72222900390625, 826995.5], [123.04518127441406, 39389820.0], [137.0609130859375, 1713117.75], [149.0244903564453, 14022594.0], [154.76438903808594, 837434.75], [163.0400390625, 16780146.0], [167.03494262695312, 277610048.0], [179.98915100097656, 937059.6875], [181.05062866210938, 22683208.0], [275.37481689453125, 773303.75], [300.98309326171875, 801656.25], [331.082275390625, 17437874.0], [347.1947326660156, 786401.875]], "ms2_explained_intensity": 0.9427}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/451 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norpannarin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(C([H])=O)=C2OC(C(C)=CC(O)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "348.04", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718875", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "347.031891", "FORMULA": "C17H13ClO6", "INCHI": "InChI=1S/C17H13ClO6/c1-6-4-10(20)7(2)15-14(6)23-16-9(5-19)13(21)12(18)8(3)11(16)17(22)24-15/h4-5,20-21H,1-3H3", "INCHIAUX": "CHULJMFHZUSCAC-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Ring1][N][O][C][Branch1][N][C][Branch1][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][Branch2]", "SPLASH": "splash10-0002-0059000000-d59f07c583e6e9c72b5b"}, "peaks": [[68.99842834472656, 5583173.0], [93.32569885253906, 939079.4375], [118.4124526977539, 1035176.3125], [138.99591064453125, 1173343.0], [182.98403930664062, 1134298.25], [185.00112915039062, 1460695.125], [187.35671997070312, 924991.875], [196.05343627929688, 1241566.0], [201.05596923828125, 873894.3125], [215.07138061523438, 1753984.25], [217.00692749023438, 1931644.875], [221.06100463867188, 1141944.0], [227.07086181640625, 2571929.75], [231.02200317382812, 1741910.125], [239.07127380371094, 5846722.5], [243.0669708251953, 2528901.75], [255.0664825439453, 2591023.0], [257.03778076171875, 1874220.375], [259.0171813964844, 2671615.25], [260.02410888671875, 4351172.0], [263.01300048828125, 1066739.5], [267.06622314453125, 3747868.75], [275.0482177734375, 10979758.0], [277.0265808105469, 1104863.125], [283.0621032714844, 6775703.5], [285.0317687988281, 3927596.5], [288.0193176269531, 4138767.0], [291.00921630859375, 1329204.625], [303.0428466796875, 21662192.0], [311.05584716796875, 2600751.5], [319.0379943847656, 3486540.5], [347.03240966796875, 75865360.0]], "ms2_explained_intensity": 0.5626}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/452 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norrangiformic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCCC[C@@H]([C@@H](CC(=O)O)C(=O)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.251", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718876", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.242869", "FORMULA": "C20H36O6", "INCHI": "InChI=1S/C20H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19(23)24)17(20(25)26)15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t16-,17+/m0/s1", "INCHIAUX": "YBZIIVKQVVKTTD-DLBZAZTESA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][#C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0g4i-0049000000-bc0f032d15a8490c9166"}, "peaks": [[55.349483489990234, 144116.71875], [59.01388931274414, 1486840.0], [64.02135467529297, 114442.6484375], [71.0137939453125, 1037891.3125], [71.0501937866211, 178891.53125], [100.23179626464844, 127005.0703125], [123.90082550048828, 119635.5078125], [124.01655578613281, 195572.125], [159.23117065429688, 126340.3671875], [174.58099365234375, 109611.625], [179.4612579345703, 119349.4609375], [196.31248474121094, 151674.6875], [255.23248291015625, 535910.625], [265.25360107421875, 12221819.0], [267.2319030761719, 240994.46875], [281.25115966796875, 164407.125], [283.2648010253906, 828500.625], [293.21270751953125, 1874207.75], [309.24346923828125, 1941454.25], [327.2544860839844, 330831.34375], [353.2331848144531, 11394668.0], [371.2437438964844, 15069579.0]], "ms2_explained_intensity": 0.6685}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/453 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norsquamatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(OC(C=C2C)=C(C(O)=C2C(O)=O)C)=O)C(C)=CC(O)=C1C(O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "376.079", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718877", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.071406", "FORMULA": "C18H16O9", "INCHI": "InChI=1S/C18H16O9/c1-6-4-9(19)13(17(24)25)15(21)12(6)18(26)27-10-5-7(2)11(16(22)23)14(20)8(10)3/h4-5,19-21H,1-3H3,(H,22,23)(H,24,25)", "INCHIAUX": "KDUKABLBZLBFLU-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Branch2][O][C][Branch1][Ring2][C][=C][C][=C][Branch1][=N][C][Branch1][C][O][=C][Ring1][=Branch1][C][Branch1][C][O][=O][C][=O][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C][Branch1][C][O][=O]", "SPLASH": "splash10-03e9-0911000000-efe8b064109b1728497e"}, "peaks": [[63.73371887207031, 219023.25], [72.26961517333984, 194161.453125], [83.69353485107422, 217398.96875], [86.44725036621094, 200967.078125], [93.07147216796875, 412630.5], [96.9642105102539, 192850.640625], [105.03472900390625, 1682520.625], [116.4515151977539, 178326.8125], [119.05029296875, 7047511.0], [120.87603759765625, 182263.1875], [137.0606689453125, 1300703.75], [149.0242919921875, 1103803.875], [163.04014587402344, 10010411.0], [181.05064392089844, 17982718.0], [188.58737182617188, 186584.4375], [191.38330078125, 224987.78125], [193.0144500732422, 4872081.5], [211.02476501464844, 9437267.0], [215.97987365722656, 199031.953125], [272.123291015625, 199270.609375], [302.55926513671875, 221780.46875], [312.0420227050781, 199144.21875], [340.4778747558594, 227060.71875], [345.2640380859375, 192698.359375], [375.07183837890625, 5010970.0]], "ms2_explained_intensity": 0.87}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/454 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norstictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "372.048", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718878", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "371.039945", "FORMULA": "C18H12O9", "INCHI": "InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3", "INCHIAUX": "IEVVSJFLBYOUCJ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][N][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][O][C][=O][O]", "SPLASH": "splash10-00fr-0289000000-c6c96d799709f54da00c"}, "peaks": [[61.55401611328125, 364975.40625], [68.99817657470703, 637165.75], [73.65513610839844, 420460.5625], [93.03462219238281, 611292.5625], [105.03518676757812, 471883.96875], [121.0299072265625, 481963.625], [147.04629516601562, 440427.875], [149.02439880371094, 1392194.125], [151.04039001464844, 915886.0625], [159.0448760986328, 587679.25], [163.0399627685547, 395511.5], [169.0650177001953, 568571.4375], [171.04483032226562, 1856772.875], [173.11634826660156, 374748.40625], [175.03973388671875, 640286.0], [181.06553649902344, 607798.375], [183.04544067382812, 418782.96875], [183.08236694335938, 507491.59375], [187.04029846191406, 1388497.375], [197.06005859375, 480512.0625], [209.0609588623047, 1133355.625], [211.03916931152344, 743170.0625], [211.07736206054688, 2068707.5], [212.04861450195312, 821368.9375], [214.9473419189453, 465776.1875], [225.0553741455078, 696955.875], [226.06105041503906, 576371.0], [227.03515625, 8463517.0], [227.06564331054688, 700785.875], [237.0565643310547, 913900.3125], [239.0369415283203, 418769.5625], [239.06849670410156, 904402.625], [240.0426025390625, 784015.6875], [243.03030395507812, 8025352.0], [255.06634521484375, 2947239.5], [257.0467529296875, 574554.625], [265.05108642578125, 983287.625], [268.0369567871094, 883183.875], [283.0612487792969, 5802493.0], [299.05645751953125, 455084.15625], [327.0511169433594, 8857607.0], [327.09735107421875, 747310.5625], [371.0405578613281, 30835084.0]], "ms2_explained_intensity": 0.6168}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/455 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Northiomelin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C1C)=C2C(C3=C(C(Cl)=CC(Cl)=C3OC2=C1O)O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "325.975", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718879", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "324.967865", "FORMULA": "C14H8Cl2O5", "INCHI": "InChI=1S/C14H8Cl2O5/c1-4-2-7(17)8-12(20)9-11(19)5(15)3-6(16)13(9)21-14(8)10(4)18/h2-3,17-19H,1H3", "INCHIAUX": "LIPWEXXIXSWDTF-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch1][Ring2][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][N][=C][Ring1][#C][O][O][=O]", "SPLASH": "splash10-00fr-0109000000-ea225793f651defacc69"}, "peaks": [[55.26496124267578, 5802.71435546875], [59.929439544677734, 4968.33447265625], [77.88346099853516, 5903.90966796875], [80.60936737060547, 5781.77685546875], [89.0034408569336, 8004.20361328125], [106.499755859375, 5005.72998046875], [119.05046844482422, 9969.7822265625], [169.02903747558594, 7608.77001953125], [183.01211547851562, 104152.5234375], [185.88409423828125, 5105.60888671875], [197.02809143066406, 51557.34765625], [260.9959716796875, 11162.376953125], [263.31561279296875, 5200.39990234375], [288.9891052246094, 10323.66015625], [324.9676208496094, 657094.875], [325.1844482421875, 512234.28125]], "ms2_explained_intensity": 0.0334}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/456 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Norvicanicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)C)OC3=C(C(=C(C(=C3C)Cl)O)C)OC2=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "368.022", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718880", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "367.013733", "FORMULA": "C17H14Cl2O5", "INCHI": "InChI=1S/C17H14Cl2O5/c1-5-9-14(7(3)12(20)10(5)18)23-15-6(2)11(19)13(21)8(4)16(15)24-17(9)22/h20-21H,1-4H3", "INCHIAUX": "JGXRBDRZSIWUMA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][Cl][O][C][O][C][Ring2][Ring1][Branch1][=O]", "SPLASH": "splash10-014i-0029000000-980498a131e65272e5b0"}, "peaks": [[65.90154266357422, 850062.8125], [81.48601531982422, 735568.75], [83.67399597167969, 770184.3125], [89.55201721191406, 866925.125], [99.41683959960938, 917795.9375], [179.9357452392578, 934287.625], [185.09176635742188, 886150.875], [236.94529724121094, 1073897.25], [275.04791259765625, 5875761.0], [287.0480041503906, 16711596.0], [287.21453857421875, 739717.9375], [303.04290771484375, 12688240.0], [316.0139465332031, 2375804.0], [331.0383605957031, 16032219.0], [367.01422119140625, 73903072.0]], "ms2_explained_intensity": 0.3966}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/457 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Notatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "344.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718881", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "343.081194", "FORMULA": "C18H16O7", "INCHI": "InChI=1S/C18H16O7/c1-7-5-11(23-4)8(2)16-13(7)18(22)24-12-6-10(19)14(17(20)21)9(3)15(12)25-16/h5-6,19H,1-4H3,(H,20,21)", "INCHIAUX": "IXEVSIMCIWOSQO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][C][O][C]", "SPLASH": "splash10-0006-0296000000-c590551cb50598857bd5"}, "peaks": [[52.68292236328125, 1199176.0], [68.6412353515625, 1328954.625], [100.69268798828125, 1368622.375], [113.12422943115234, 1322712.5], [150.22344970703125, 1483559.75], [153.80963134765625, 1313016.625], [173.0609130859375, 7500013.0], [186.06915283203125, 2061823.25], [187.07579040527344, 3264404.25], [196.05328369140625, 2305963.75], [197.06097412109375, 38522280.0], [200.04782104492188, 1655368.125], [201.056396484375, 6916071.5], [211.07676696777344, 21238536.0], [216.07960510253906, 3539459.75], [224.04725646972656, 1408314.25], [225.05540466308594, 7782670.0], [229.7422332763672, 1359492.125], [231.10313415527344, 7199776.5], [239.07260131835938, 5453264.0], [240.0792236328125, 70348936.0], [242.05874633789062, 3329970.5], [255.1026611328125, 72393800.0], [257.0818176269531, 16895824.0], [281.08184814453125, 2098255.5], [284.069580078125, 5881193.0], [296.3300476074219, 1331255.875], [299.0929260253906, 22572716.0], [325.07037353515625, 1759335.75], [343.0819091796875, 186260656.0]], "ms2_explained_intensity": 0.6069}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/458 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Obtusatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C(=C(C=C2C)OC)C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "346.105", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718882", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "345.096837", "FORMULA": "C18H18O7", "INCHI": "InChI=1S/C18H18O7/c1-8-5-11(7-12(19)14(8)17(21)22)25-18(23)15-9(2)6-13(24-4)10(3)16(15)20/h5-7,19-20H,1-4H3,(H,21,22)", "INCHIAUX": "GEZCJRBINSDUSC-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][C][O]", "SPLASH": "splash10-014j-0902000000-aca25cb98b7c690692ed"}, "peaks": [[51.31718826293945, 657386.1875], [72.03235626220703, 805388.75], [73.78385925292969, 692832.375], [79.05508422851562, 3786614.0], [81.03472137451172, 5660356.5], [104.27909851074219, 672739.25], [105.03470611572266, 13343452.0], [112.07217407226562, 759366.25], [123.04521942138672, 16473694.0], [149.00912475585938, 1527557.625], [149.02447509765625, 31293086.0], [154.73426818847656, 721429.5625], [159.0171661376953, 662889.5], [167.03504943847656, 70673024.0], [345.0975341796875, 38544884.0]], "ms2_explained_intensity": 0.7664}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/459 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Olivetoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)O)CC(=O)CCCCC)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.21", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718883", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.201526", "FORMULA": "C26H32O8", "INCHI": "InChI=1S/C26H32O8/c1-3-5-7-9-16-13-20(15-22(30)23(16)25(31)32)34-26(33)24-17(12-19(28)14-21(24)29)11-18(27)10-8-6-4-2/h12-15,28-30H,3-11H2,1-2H3,(H,31,32)", "INCHIAUX": "VZPLPGICHZXOCQ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][#Branch2][C][=Branch2][Ring2][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][=Branch1][C][=O][C][C][C][C][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-0290000000-8798d0b4661983b4b6a9"}, "peaks": [[63.023902893066406, 1030983.3125], [68.02574157714844, 816274.4375], [71.26532745361328, 769638.0625], [74.3953857421875, 644663.625], [79.03741455078125, 629588.5625], [81.03458404541016, 4291546.0], [99.71864318847656, 711901.8125], [105.0345458984375, 4973866.0], [121.84388732910156, 682449.1875], [122.03728485107422, 976215.125], [123.04529571533203, 2947097.5], [135.11776733398438, 2881717.75], [137.0973358154297, 4234106.5], [146.03741455078125, 1844394.25], [149.02464294433594, 6012419.0], [161.09681701660156, 988305.25], [179.10777282714844, 16997696.0], [205.0867919921875, 2171283.0], [210.91897583007812, 674859.8125], [221.1186065673828, 2303021.0], [223.09771728515625, 99329776.0], [247.09759521484375, 24059306.0], [265.10821533203125, 30566096.0], [265.1444091796875, 1127551.625], [273.74072265625, 698058.75], [465.4659118652344, 627079.625], [471.2017517089844, 8453045.0]], "ms2_explained_intensity": 0.9336}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/460 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Orcinyl lecanorate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2C)OC(=O)C3=C(C=C(C=C3C)O)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "424.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718884", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "423.107959", "FORMULA": "C23H20O8", "INCHI": "InChI=1S/C23H20O8/c1-11-4-14(24)8-16(5-11)30-23(29)21-13(3)7-17(10-19(21)27)31-22(28)20-12(2)6-15(25)9-18(20)26/h4-10,24-27H,1-3H3", "INCHIAUX": "GBMJJENEFQSLIO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][O][O][O]", "SPLASH": "splash10-0002-0910000000-e017c6766e16b508a680"}, "peaks": [[57.32668685913086, 343664.71875], [61.32527542114258, 341347.5625], [65.00341796875, 1039608.375], [77.04021453857422, 455836.09375], [84.74468231201172, 294491.40625], [91.55870819091797, 404081.75], [94.54759979248047, 306374.28125], [95.53010559082031, 306166.09375], [105.03470611572266, 33527126.0], [121.0301284790039, 585482.625], [123.04524993896484, 765050.375], [149.0244903564453, 106191688.0], [150.42486572265625, 324614.75], [167.0353240966797, 2626722.25], [207.06683349609375, 311767.875], [229.86477661132812, 352473.3125], [255.0658721923828, 2043331.75], [273.0769958496094, 13387163.0], [299.0567932128906, 3139059.75], [423.1081237792969, 4806398.5]], "ms2_explained_intensity": 0.9564}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/461 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Ovoic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)OC)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "482.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718885", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "481.112918", "FORMULA": "C25H22O10", "INCHI": "InChI=1S/C25H22O10/c1-11-5-14(26)8-17(27)21(11)24(31)35-16-7-13(3)22(19(10-16)33-4)25(32)34-15-6-12(2)20(23(29)30)18(28)9-15/h5-10,26-28H,1-4H3,(H,29,30)", "INCHIAUX": "BXLGBRLDRRZQKR-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][O][=C][C][=Branch2][Branch1][Branch1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring2][Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][O][C][O][O]", "SPLASH": "splash10-00ls-0902100000-6d5ff281a66ec80a23f0"}, "peaks": [[60.98866271972656, 970947.8125], [65.37042999267578, 961736.3125], [66.20867919921875, 1102330.25], [67.49535369873047, 940359.3125], [105.0346908569336, 58923896.0], [123.04505157470703, 5214792.0], [146.48611450195312, 964565.125], [149.0244903564453, 136418768.0], [167.03504943847656, 118431184.0], [206.80210876464844, 1135725.75], [314.6789855957031, 1010743.25], [331.0823974609375, 101106720.0], [393.1086730957031, 1235858.75], [481.1142883300781, 44501260.0]], "ms2_explained_intensity": 0.8883}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/462 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Oxodidymic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O[C@](CCC)(O)C2)=O)C2=C(C3=C(CCC)C=C(OC)C=C3O4)C4=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "384.157", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718886", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "383.149087", "FORMULA": "C22H24O6", "INCHI": "InChI=1S/C22H24O6/c1-4-6-12-8-13(26-3)9-16-18(12)20-14-11-22(25,7-5-2)28-21(24)19(14)15(23)10-17(20)27-16/h8-10,23,25H,4-7,11H2,1-3H3/t22-/m0/s1", "INCHIAUX": "SSIUHSCIZXCZPC-QFIPXVFZSA-N", "SELFIES": "[O][C][=C][Branch1][S][C][Branch1][N][O][C@][Branch1][Ring2][C][C][C][Branch1][C][O][C][=O][C][Ring1][Ring1][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C][Ring1][C][=C][Ring2][Ring1][O]", "SPLASH": "splash10-001r-0069000000-52bf84770602c7725d5d"}, "peaks": [[50.74824523925781, 309959.40625], [51.25675964355469, 288292.4375], [53.83726501464844, 268243.75], [83.95953369140625, 294485.4375], [87.84237670898438, 313154.53125], [98.92249298095703, 280018.59375], [144.7751007080078, 283889.28125], [154.19912719726562, 284214.8125], [170.7255401611328, 286515.34375], [172.59674072265625, 289760.28125], [196.05819702148438, 268482.6875], [223.0409698486328, 388089.75], [225.0569305419922, 916306.75], [225.09097290039062, 658314.375], [226.0639190673828, 988965.0625], [233.54354858398438, 285571.125], [237.05552673339844, 383570.3125], [238.06466674804688, 1160486.75], [239.0715789794922, 4477375.0], [253.0876922607422, 911609.125], [254.09536743164062, 1435760.75], [269.11907958984375, 4087720.5], [294.08831787109375, 316939.125], [309.1126708984375, 269510.09375], [324.1369934082031, 5225678.5], [324.1836242675781, 415600.03125], [339.1598205566406, 5570093.0], [383.15020751953125, 11721392.0]], "ms2_explained_intensity": 0.6321}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/463 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Oxolobaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCC(=O)C)OC)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "470.158", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718887", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "469.150498", "FORMULA": "C25H26O9", "INCHI": "InChI=1S/C25H26O9/c1-4-5-6-7-15-21(24(29)30)18(28)12-20-23(15)33-19-11-14(32-3)10-16(22(19)25(31)34-20)17(27)9-8-13(2)26/h10-12,28H,4-9H2,1-3H3,(H,29,30)", "INCHIAUX": "MWCXCMJYRLNDGU-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][=N][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][O][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-1013900000-513d933edcdd0f6e2dbc"}, "peaks": [[57.03459548950195, 452986.5], [73.81026458740234, 28715.736328125], [85.79000854492188, 29344.61328125], [97.0290756225586, 40480.4140625], [160.01646423339844, 73503.3515625], [167.59634399414062, 34293.63671875], [172.1855010986328, 35957.01953125], [183.045166015625, 69877.6015625], [197.0239715576172, 54788.4921875], [211.0394287109375, 58024.40625], [221.08245849609375, 36524.90234375], [224.0482635498047, 53882.55859375], [226.02647399902344, 46930.0625], [251.03619384765625, 65683.109375], [252.0425262451172, 44078.6796875], [255.03111267089844, 57913.63671875], [295.0616455078125, 172965.9375], [309.0748596191406, 39459.53125], [309.1134948730469, 97019.1953125], [310.0846252441406, 110988.1015625], [311.0909118652344, 66071.828125], [323.131103515625, 144696.625], [338.15350341796875, 39286.66796875], [348.1369934082031, 33000.5859375], [363.15875244140625, 94227.359375], [366.1475830078125, 204509.90625], [368.1285095214844, 35322.2734375], [381.1697692871094, 375995.6875], [383.149169921875, 201065.453125], [425.1607971191406, 230039.671875], [469.1502990722656, 3235738.0]], "ms2_explained_intensity": 0.4629}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/464 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Oxostenosporic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CCC)=CC(OC)=C1)C(OC2=CC(CC(CCC)=O)=C(C(O)=O)C(O)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.163", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718888", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.154452", "FORMULA": "C23H26O8", "INCHI": "InChI=1S/C23H26O8/c1-4-6-13-9-16(30-3)11-19(26)21(13)23(29)31-17-10-14(8-15(24)7-5-2)20(22(27)28)18(25)12-17/h9-12,25-26H,4-8H2,1-3H3,(H,27,28)", "INCHIAUX": "ZXDBAEWQMGWIQN-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][S][C][Branch1][Ring2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Branch2][Ring1][=C][O][C][=C][C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][S][=O]", "SPLASH": "splash10-00p0-1890600000-66c3a731e9920f672a56"}, "peaks": [[62.351356506347656, 1280671.75], [64.93827056884766, 1436066.875], [81.03469848632812, 20403436.0], [93.757080078125, 1646151.75], [94.83663177490234, 1208322.75], [96.6728744506836, 1448977.625], [105.03466796875, 11300331.0], [111.13249206542969, 1319994.75], [116.87628173828125, 1258921.75], [123.04524993896484, 42009072.0], [125.09622192382812, 1305530.625], [133.0662841796875, 1665318.625], [146.03729248046875, 5806423.5], [149.02447509765625, 21819676.0], [167.0360107421875, 1929374.5], [193.0869140625, 32602960.0], [219.06639099121094, 51526500.0], [237.07687377929688, 79172256.0], [261.9004821777344, 1338940.375], [429.1551818847656, 97862960.0], [433.094970703125, 1535008.25]], "ms2_explained_intensity": 0.7095}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/465 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Oxyphysodic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC2=C1OC3=C(C(=CC(=C3O)O)CC(=O)CCCCC)C(=O)O2)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "486.189", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718889", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "485.180565", "FORMULA": "C26H30O9", "INCHI": "InChI=1S/C26H30O9/c1-3-5-7-9-15(27)11-14-12-18(29)22(30)24-20(14)26(33)34-19-13-17(28)21(25(31)32)16(23(19)35-24)10-8-6-4-2/h12-13,28-30H,3-11H2,1-2H3,(H,31,32)", "INCHIAUX": "BQHHNAPTXQOPBW-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][#C][C][=Branch2][Ring2][#Branch2][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-000i-0232900000-f13a3f35aa1bfa075485"}, "peaks": [[62.254913330078125, 605316.875], [65.00344848632812, 1293687.625], [66.08770751953125, 520645.0625], [81.03450012207031, 913355.75], [93.07231903076172, 556763.6875], [109.02969360351562, 4559275.0], [119.45425415039062, 584639.375], [137.02450561523438, 2397646.5], [137.09725952148438, 3840897.0], [145.11729431152344, 561769.25], [147.95266723632812, 525133.6875], [179.1082763671875, 2074578.25], [205.0872039794922, 1212392.875], [207.1028289794922, 1910957.75], [221.0820770263672, 630436.125], [223.09732055664062, 1422111.375], [231.06570434570312, 556597.4375], [235.0974578857422, 7324916.5], [241.04933166503906, 841606.0625], [243.029052734375, 628375.5625], [257.0466003417969, 1122147.25], [261.0771789550781, 3527217.25], [271.0263671875, 701154.125], [277.1089172363281, 1066599.0], [319.9122009277344, 565502.5625], [321.6614685058594, 563306.5625], [328.0968322753906, 812670.125], [373.200927734375, 1682480.875], [397.2015380859375, 2335539.0], [399.1810302734375, 9880478.0], [423.18243408203125, 2993753.5], [441.19091796875, 8124596.5], [485.1820068359375, 41120024.0]], "ms2_explained_intensity": 0.5756}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/466 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Paludosic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2OC)O)CCC)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "432.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718890", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "431.170599", "FORMULA": "C23H28O8", "INCHI": "InChI=1S/C23H28O8/c1-4-6-7-9-14-11-16(25)21(20(26)19(14)22(27)28)31-23(29)18-13(8-5-2)10-15(24)12-17(18)30-3/h10-12,24-26H,4-9H2,1-3H3,(H,27,28)", "INCHIAUX": "GCOSLHRJBVGUAR-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][C][C][O]", "SPLASH": "splash10-000i-0290000000-7db3418926270fbbb8df"}, "peaks": [[55.330074310302734, 83378.859375], [56.205848693847656, 84774.984375], [73.1671371459961, 93456.9609375], [75.8396987915039, 86077.453125], [93.03463745117188, 407801.5], [94.18254852294922, 89813.8125], [106.04175567626953, 90762.7890625], [107.01392364501953, 195038.359375], [109.0300064086914, 210082.8125], [121.02957153320312, 197376.484375], [122.03805541992188, 100777.1171875], [124.01592254638672, 138384.21875], [134.03836059570312, 103411.9921875], [136.0168914794922, 122507.359375], [137.02487182617188, 294343.53125], [138.02001953125, 166636.8125], [138.032470703125, 2195610.75], [150.03282165527344, 123587.6328125], [165.09234619140625, 160248.84375], [177.0915985107422, 213909.828125], [193.0873260498047, 1599068.75], [195.10279846191406, 1105695.375], [212.9077911376953, 90561.7578125], [214.46075439453125, 105592.71875], [221.0820770263672, 4352251.5], [221.10989379882812, 206973.359375], [239.09262084960938, 19197200.0], [431.1697998046875, 1253361.625]], "ms2_explained_intensity": 0.9316}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/467 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pannaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C2C3=C(C=C(C(=C3C)C(=O)O)O)OC2=C1C(=O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "316.058", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718891", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "315.050618", "FORMULA": "C16H12O7", "INCHI": "InChI=1S/C16H12O7/c1-5-3-7(17)13-12-6(2)11(16(21)22)8(18)4-9(12)23-14(13)10(5)15(19)20/h3-4,17-18H,1-2H3,(H,19,20)(H,21,22)", "INCHIAUX": "ZVWOMGLVQVBJQN-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Branch2][Ring1][C][C][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][O][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-014i-0297000000-985824dad1be191d23a7"}, "peaks": [[83.80547332763672, 1023477.5625], [89.36162567138672, 1140277.875], [129.07095336914062, 1611696.5], [157.0672607421875, 1811419.25], [171.0819091796875, 2265082.75], [181.0661163330078, 5058745.0], [197.06109619140625, 10969462.0], [199.07676696777344, 8549914.0], [212.0481414794922, 16589657.0], [225.05599975585938, 3583638.75], [226.0635986328125, 6744298.0], [227.07171630859375, 18706740.0], [253.0505828857422, 6500957.0], [254.3802947998047, 1030654.125], [271.02423095703125, 1788655.5], [271.0614929199219, 36597996.0], [297.0404052734375, 27814518.0], [315.05133056640625, 99896960.0]], "ms2_explained_intensity": 0.5904}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/468 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pannaric acid 2-methyl ester", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(O)=C2C3=C(OC2=C1C(O)=O)C=C(O)C(C(OC)=O)=C3C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "330.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718892", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "329.066282", "FORMULA": "C17H14O7", "INCHI": "InChI=1S/C17H14O7/c1-6-4-8(18)14-13-7(2)12(17(22)23-3)9(19)5-10(13)24-15(14)11(6)16(20)21/h4-5,18-19H,1-3H3,(H,20,21)", "INCHIAUX": "ALNOHKWMHOGMDQ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch1][C][O][=C][C][=C][Branch1][=N][O][C][Ring1][Branch1][=C][Ring1][#Branch2][C][Branch1][C][O][=O][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][=C][Ring1][P][C]", "SPLASH": "splash10-0002-0393000000-37b324fb4be75340c02d"}, "peaks": [[53.602378845214844, 849726.1875], [55.70547866821289, 755162.125], [78.42730712890625, 944869.75], [80.83675384521484, 907341.125], [109.85428619384766, 800511.1875], [131.05043029785156, 841921.0], [169.06658935546875, 978803.1875], [182.03846740722656, 3051553.75], [185.2376708984375, 991466.4375], [196.0523223876953, 1800330.625], [197.06121826171875, 28413514.0], [225.05548095703125, 6916021.0], [253.05087280273438, 18388694.0], [297.04052734375, 61229980.0], [329.0670471191406, 34814008.0]], "ms2_explained_intensity": 0.7522}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/469 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pannarin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "362.056", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718893", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "361.047577", "FORMULA": "C18H15ClO6", "INCHI": "InChI=1S/C18H15ClO6/c1-7-5-11(23-4)8(2)16-15(7)24-17-10(6-20)14(21)13(19)9(3)12(17)18(22)25-16/h5-6,21H,1-4H3", "INCHIAUX": "LVGKNESDSKGROR-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Branch2][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][Cl][O][C][=O][C][O][C]", "SPLASH": "splash10-03di-0019000000-828ac2ecb048f2d7833b"}, "peaks": [[68.99826049804688, 7695503.0], [79.99955749511719, 631484.4375], [180.5717010498047, 661406.5625], [182.98532104492188, 540702.125], [186.06695556640625, 630356.25], [242.0587615966797, 731410.3125], [253.08908081054688, 591670.875], [257.08331298828125, 1267600.75], [274.0400390625, 3766975.0], [282.054931640625, 868254.1875], [289.06365966796875, 1958951.0], [297.07696533203125, 1515867.875], [302.03497314453125, 6215740.0], [310.04998779296875, 924628.125], [317.0596008300781, 3121168.5], [325.0709533691406, 1672203.125], [333.0547180175781, 1196624.625], [361.04803466796875, 74879440.0]], "ms2_explained_intensity": 0.3003}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/470 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Parietin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "284.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718894", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "285.075613", "FORMULA": "C16H12O5", "INCHI": "InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3", "INCHIAUX": "FFWOKTFYGVYKIR-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][O][C]", "SPLASH": "splash10-000i-0190000000-565bb60fcfa2460f1fcb"}, "peaks": [[75.68423461914062, 6236.10986328125], [77.03909301757812, 8572.2119140625], [83.6734848022461, 6442.51708984375], [91.054443359375, 12721.484375], [92.02582550048828, 12968.76953125], [95.04175567626953, 7522.17822265625], [95.04927062988281, 22118.83984375], [132.39642333984375, 6468.7802734375], [135.04476928710938, 9688.5654296875], [139.05384826660156, 8839.052734375], [140.06204223632812, 42911.28125], [151.03843688964844, 14311.6357421875], [152.06219482421875, 14454.6513671875], [153.0703887939453, 22427.86328125], [155.08572387695312, 12906.626953125], [168.05694580078125, 150723.671875], [168.07357788085938, 12754.9599609375], [169.06483459472656, 12923.0537109375], [181.06544494628906, 10989.9267578125], [183.0802764892578, 19735.583984375], [185.05946350097656, 7824.3759765625], [196.05172729492188, 85355.3515625], [197.0587158203125, 13475.49609375], [211.07540893554688, 57901.6171875], [213.05352783203125, 8848.2255859375], [214.06314086914062, 14628.322265625], [224.04710388183594, 32803.74609375], [225.05393981933594, 8334.701171875], [239.06971740722656, 25691.8046875], [242.05726623535156, 72247.0234375], [252.04209899902344, 9597.3037109375], [253.0499725341797, 9146.5419921875], [257.0810241699219, 6977.0830078125], [270.0536804199219, 7052.1416015625], [285.0757141113281, 2938817.25], [286.079833984375, 15718.1884765625], [290.0336608886719, 7626.0546875]], "ms2_explained_intensity": 0.197}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/471 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Parietinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "314.043", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718895", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "313.035379", "FORMULA": "C16H10O7", "INCHI": "InChI=1S/C16H10O7/c1-23-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-6(16(21)22)3-10(12)17/h2-5,17-18H,1H3,(H,21,22)", "INCHIAUX": "HEULMVKOOVHXME-UHFFFAOYSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0hg9-0193000000-0f2c7f1082ecce581c00"}, "peaks": [[56.63168716430664, 166642.3125], [56.925472259521484, 209355.359375], [61.737247467041016, 187448.625], [62.0591926574707, 181476.0], [73.45484161376953, 206510.9375], [167.94415283203125, 182448.296875], [170.03738403320312, 517987.4375], [182.03822326660156, 170460.171875], [189.8788299560547, 205392.640625], [197.0237274169922, 243798.9375], [198.03250122070312, 2731957.75], [226.027099609375, 4479191.0], [254.02224731445312, 9733241.0], [269.045654296875, 7558846.5], [287.05621337890625, 12046014.0], [288.404296875, 196049.671875], [313.0354919433594, 12025302.0]], "ms2_explained_intensity": 0.4983}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/472 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Patagonic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C1=C(CC(CCCCCCC)=O)C=C(C=C1O)OC(C2=C(O)C=C(C=C2C)OC)=O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "458.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718896", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "457.185811", "FORMULA": "C25H30O8", "INCHI": "InChI=1S/C25H30O8/c1-4-5-6-7-8-9-17(26)11-16-12-19(14-21(28)23(16)24(29)30)33-25(31)22-15(2)10-18(32-3)13-20(22)27/h10,12-14,27-28H,4-9,11H2,1-3H3,(H,29,30)", "INCHIAUX": "CQBMATHFRHPDLS-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Ring2][#C][C][=C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][S][O][O][C][Branch1][P][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][C][O][C][=O][=O]", "SPLASH": "splash10-0a6u-1390600000-ef726305bf98a3cdf392"}, "peaks": [[77.64473724365234, 191192.609375], [81.03472900390625, 1414528.375], [105.03482818603516, 826597.0], [120.057861328125, 265932.21875], [123.04505157470703, 1771712.375], [146.0380859375, 275579.34375], [149.0244140625, 600892.875], [249.14987182617188, 1890956.75], [273.714599609375, 264140.5], [275.1288146972656, 3911041.5], [277.88861083984375, 214419.890625], [293.1394348144531, 3954558.75], [352.5758972167969, 205708.40625], [404.4697265625, 212763.0], [457.1072082519531, 464081.46875], [457.18670654296875, 6785181.5], [457.26708984375, 453017.71875]], "ms2_explained_intensity": 0.6291}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/473 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Peristictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C(=O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "402.059", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718897", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "401.050563", "FORMULA": "C19H14O10", "INCHI": "InChI=1S/C19H14O10/c1-5-4-7(26-3)9(16(21)22)14-8(5)17(23)28-13-6(2)12(20)10-11(15(13)27-14)19(25)29-18(10)24/h4,19-20,25H,1-3H3,(H,21,22)", "INCHIAUX": "HIPOOOQGJTVSMG-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][#C][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][O][O][C]", "SPLASH": "splash10-0cdi-0196000000-bd332a0bd7ceb7cf7990"}, "peaks": [[65.2028579711914, 484815.34375], [65.86907196044922, 413791.78125], [75.22574615478516, 444906.34375], [76.81047821044922, 475990.84375], [84.03789520263672, 466318.0625], [94.37791442871094, 436394.375], [130.04232788085938, 464945.65625], [167.05030822753906, 532063.125], [169.06716918945312, 558426.5625], [175.3541717529297, 458707.875], [181.06626892089844, 1493971.125], [183.04624938964844, 1209248.875], [184.0530548095703, 1052345.5], [191.90426635742188, 499554.78125], [194.67872619628906, 488626.4375], [196.0529022216797, 885045.6875], [197.06080627441406, 3162561.75], [198.06690979003906, 633276.3125], [199.07655334472656, 971093.5], [208.0546875, 478279.0], [209.05992126464844, 1174649.0], [210.0324249267578, 709361.75], [210.069091796875, 1742295.375], [211.04055786132812, 1413214.75], [212.0475616455078, 1206922.125], [220.29681396484375, 470348.5], [224.04757690429688, 509109.5625], [225.05613708496094, 7402281.0], [225.0845184326172, 659532.3125], [225.0934295654297, 579107.0625], [226.0636444091797, 3140465.5], [227.07119750976562, 1670014.375], [229.0504608154297, 537130.5], [236.04974365234375, 674571.5], [239.0348663330078, 2505528.0], [241.0884552001953, 947757.0], [253.05113220214844, 1944734.875], [254.05850219726562, 8531472.0], [269.0817565917969, 13307981.0], [271.0639953613281, 1112064.5], [280.0375061035156, 1626097.125], [295.0616149902344, 5649089.0], [313.0718688964844, 17266604.0], [325.4143371582031, 449301.4375], [357.0611267089844, 25261568.0], [401.0506896972656, 4038407.75]], "ms2_explained_intensity": 0.9093}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/474 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Perlatolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C(=O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "444.215", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718898", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "443.206951", "FORMULA": "C19H14O10", "INCHI": "InChI=1S/C19H14O10/c1-5-4-7(26-3)9(16(21)22)14-8(5)17(23)28-13-6(2)12(20)10-11(15(13)27-14)19(25)29-18(10)24/h4,19-20,25H,1-3H3,(H,21,22)", "INCHIAUX": "HIPOOOQGJTVSMG-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][#C][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][O][O][C]", "SPLASH": "splash10-0abc-1290200000-cef4dce47e091cc74ab0"}, "peaks": [[54.059288024902344, 235281.59375], [63.02406692504883, 624499.25], [65.53446197509766, 222842.5], [80.12248992919922, 232014.1875], [81.034423828125, 903343.875], [91.01903533935547, 4972874.5], [105.03475952148438, 793750.75], [122.03736114501953, 502372.28125], [133.10276794433594, 596617.0], [135.08132934570312, 280029.0625], [135.11801147460938, 766080.0625], [137.09706115722656, 2412020.0], [161.09751892089844, 2583451.75], [177.0915985107422, 305903.71875], [179.10780334472656, 5316754.0], [205.08712768554688, 24777194.0], [214.36138916015625, 234759.78125], [223.09779357910156, 19579932.0], [355.2257385253906, 598509.25], [393.14385986328125, 222672.546875], [425.4169006347656, 213554.75], [443.20709228515625, 11205672.0]], "ms2_explained_intensity": 0.4995}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/475 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "(-)-allo-Pertusaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "366.241", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718899", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "365.232311", "FORMULA": "C25H32O7", "INCHI": "InChI=1S/C25H32O7/c1-4-6-8-10-16-13-19(15-20(26)22(16)24(28)29)32-25(30)23-17(11-9-7-5-2)12-18(31-3)14-21(23)27/h12-15,26-27H,4-11H2,1-3H3,(H,28,29)", "INCHIAUX": "UTAQXQVSEKIWBB-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][C][C][C][C]", "SPLASH": "splash10-016r-0169000000-70f70ec59038d56ffd07"}, "peaks": [[57.034637451171875, 552049.125], [59.94059371948242, 113372.953125], [94.34492492675781, 109133.3046875], [112.48404693603516, 105616.921875], [115.92498016357422, 122710.1484375], [116.43639373779297, 109499.8359375], [136.0767822265625, 108546.078125], [143.242431640625, 103953.9765625], [169.1592254638672, 163161.34375], [174.4293975830078, 129025.5546875], [277.2535400390625, 4763966.5], [277.2923889160156, 242306.640625], [321.24365234375, 1106470.125], [365.2327880859375, 6161831.0]], "ms2_explained_intensity": 0.0515}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/476 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Phenarctin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C(C(=C1C(=O)OC)O)C)OC(=O)C2=C(C(=C(C(=C2C)C=O)O)C=O)O)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.111", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718900", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.102753", "FORMULA": "C21H20O9", "INCHI": "InChI=1S/C21H20O9/c1-8-9(2)19(11(4)16(24)14(8)20(27)29-5)30-21(28)15-10(3)12(6-22)17(25)13(7-23)18(15)26/h6-7,24-26H,1-5H3", "INCHIAUX": "TZUKIKOHNDDFPS-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Branch1][Ring1][C][=Branch2][Ring1][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][O][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][=C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=O][O][C][=O][O][C]", "SPLASH": "splash10-0ar0-1960300000-55cdb3c2dfc76472bb57"}, "peaks": [[55.01890563964844, 1311165.375], [65.00331115722656, 517017.8125], [67.0191879272461, 201877.609375], [68.99832153320312, 580982.6875], [85.92284393310547, 147916.609375], [89.7208251953125, 147861.3125], [91.01895141601562, 351965.25], [93.03480529785156, 160972.03125], [105.03477478027344, 302803.6875], [105.07101440429688, 363369.78125], [106.56161499023438, 130034.5859375], [107.01390838623047, 527272.5], [109.02946472167969, 202643.359375], [116.07373046875, 119248.59375], [117.03407287597656, 129952.5078125], [133.02989196777344, 412250.46875], [133.06594848632812, 6841900.5], [135.00894165039062, 515836.09375], [149.02383422851562, 168001.78125], [159.0078582763672, 188127.28125], [161.0244598388672, 342775.4375], [163.30625915527344, 130220.28125], [177.0200958251953, 610603.9375], [177.05577087402344, 10865967.0], [202.99884033203125, 505551.96875], [205.0142364501953, 13174488.0], [209.08192443847656, 2048003.0], [270.13995361328125, 128190.0859375], [286.0577697753906, 148855.640625], [339.0865173339844, 1000734.5625], [383.07806396484375, 421755.3125], [415.103271484375, 9654383.0]], "ms2_explained_intensity": 0.7998}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/477 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Phyllopsorin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C(Cl)=C(O)C(C=O)=C2OC(C(C=O)=CC(OC)=C3C)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "376.035", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718901", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.026611", "FORMULA": "C18H13ClO7", "INCHI": "InChI=1S/C18H13ClO7/c1-7-11(24-3)4-9(5-20)16-15(7)26-18(23)12-8(2)13(19)14(22)10(6-21)17(12)25-16/h4-6,22H,1-3H3", "INCHIAUX": "UNHNGRCYHNINRA-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][O][O][C][Branch1][=C][C][Branch1][Ring1][C][=O][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Ring1][O][Ring2][Ring1][=Branch2]", "SPLASH": "splash10-004i-1019000000-7ad62c854a2ea052e4d7"}, "peaks": [[68.99825286865234, 3620875.25], [74.408447265625, 175660.953125], [74.68180847167969, 207373.0625], [77.72069549560547, 201333.828125], [78.1921157836914, 195758.546875], [86.58728790283203, 186548.078125], [114.42749786376953, 193691.140625], [183.04559326171875, 250218.640625], [185.18655395507812, 240529.6875], [192.1856231689453, 191766.515625], [195.04576110839844, 345220.5], [215.1698455810547, 195730.453125], [224.049560546875, 213732.84375], [224.74806213378906, 223967.28125], [245.30360412597656, 193821.34375], [252.04153442382812, 282294.5625], [259.0141906738281, 242702.84375], [260.0245666503906, 460826.34375], [267.0670471191406, 333377.90625], [271.06109619140625, 435797.28125], [288.01922607421875, 3107564.5], [296.03131103515625, 243521.296875], [303.042724609375, 1172011.0], [304.0144958496094, 211068.921875], [311.0552978515625, 599083.125], [316.0143127441406, 4827315.5], [316.056884765625, 379229.125], [331.03778076171875, 2388780.5], [339.0502014160156, 374826.15625], [347.0319519042969, 525604.125], [362.17645263671875, 238200.421875], [375.02734375, 28447506.0]], "ms2_explained_intensity": 0.3932}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/478 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Physciosporin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)OC)O)C)OC2=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "406.046", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718902", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "405.037659", "FORMULA": "C19H15ClO8", "INCHI": "InChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-15-7(2)10(18(24)26-4)13(22)8(3)16(15)28-19(11)25/h5,22-23H,1-4H3", "INCHIAUX": "JFEGOSMNEXLZRW-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][=O][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][C][O][C][Ring2][Ring1][=Branch2][=O]", "SPLASH": "splash10-0a6r-0039700000-3db791f96901d92d2307"}, "peaks": [[74.44480895996094, 108242.4296875], [126.38301849365234, 104244.765625], [128.76171875, 110740.9140625], [160.48406982421875, 121718.0], [197.0612335205078, 88328.4765625], [209.0022735595703, 176952.640625], [209.05995178222656, 177527.8125], [230.01358032226562, 172360.265625], [235.0164031982422, 221179.25], [243.02322387695312, 169349.671875], [245.03663635253906, 195787.828125], [258.0116882324219, 122586.546875], [263.0119323730469, 383358.65625], [273.0325927734375, 498867.375], [291.0064392089844, 1725544.25], [301.02783203125, 1357488.0], [329.0222473144531, 7522116.0], [345.0189208984375, 157016.34375], [361.0492858886719, 155839.046875], [373.0131530761719, 923806.5], [405.0379638671875, 8007934.5], [418.3851013183594, 103571.390625]], "ms2_explained_intensity": 0.616}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/479 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Physodalic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C)O)C(=O)O)C)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718903", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.065981", "FORMULA": "C20H16O10", "INCHI": "InChI=1S/C20H16O10/c1-7-4-12(23)10(5-21)17-13(7)20(27)30-18-11(6-28-9(3)22)15(24)14(19(25)26)8(2)16(18)29-17/h4-5,23-24H,6H2,1-3H3,(H,25,26)", "INCHIAUX": "SKXNIRUDASOCCN-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch2][Ring1][#Branch1][=C][Branch1][#C][C][=Branch1][O][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][C][C][=O][O]", "SPLASH": "splash10-0900-1029200000-42c1aa79c0ea4bbd15a8"}, "peaks": [[56.20806121826172, 872497.0625], [59.013954162597656, 2723285.25], [68.998291015625, 10121087.0], [135.04537963867188, 710439.8125], [149.024169921875, 868870.0625], [195.04360961914062, 713559.0], [196.0518798828125, 896637.375], [197.0615234375, 1047386.0625], [199.03997802734375, 1051655.75], [209.0599365234375, 1250116.875], [210.06918334960938, 1014315.25], [211.07565307617188, 966940.0], [239.0718536376953, 3562616.75], [240.0413055419922, 831847.25], [241.0508575439453, 1742954.625], [255.068115234375, 1590618.0], [266.4415588378906, 658710.125], [267.0664367675781, 2553397.0], [283.0614318847656, 7326943.5], [296.03289794921875, 1286927.5], [311.0562744140625, 37796656.0], [355.0455322265625, 30317348.0], [355.1013488769531, 1551505.0], [399.37744140625, 760910.5], [415.06640625, 18128886.0]], "ms2_explained_intensity": 0.8314}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/480 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Physodic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCCCC)O)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "470.194", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718904", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "469.186361", "FORMULA": "C26H30O8", "INCHI": "InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)", "INCHIAUX": "KVTYWHGIZSCFLG-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][O][C][=Branch2][Ring2][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][C][=Branch1][C][=O][C][C][C][C][C][O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-014i-0024900000-0528d782b7a336197347"}, "peaks": [[82.85922241210938, 154765.0625], [90.24332427978516, 163661.921875], [91.67544555664062, 151105.390625], [105.03437042236328, 222719.0], [133.10243225097656, 366942.1875], [149.02467346191406, 213823.3125], [159.04507446289062, 164511.3125], [161.02499389648438, 188698.21875], [172.05311584472656, 255861.671875], [173.06227111816406, 204648.453125], [187.04039001464844, 303843.625], [197.06069946289062, 568821.8125], [198.0686492919922, 219267.9375], [200.0482635498047, 919571.75], [209.06053161621094, 222611.515625], [211.04043579101562, 512319.78125], [211.0775604248047, 225392.515625], [213.0552215576172, 336100.34375], [213.76890563964844, 180513.96875], [225.05575561523438, 1324429.625], [226.06430053710938, 845618.625], [227.03567504882812, 664531.1875], [228.04269409179688, 644896.5], [238.06419372558594, 292220.875], [239.07154846191406, 951639.625], [241.0521697998047, 214436.21875], [246.09007263183594, 254878.375], [247.09658813476562, 814128.6875], [253.08802795410156, 214962.25], [255.06777954101562, 264626.375], [281.1178283691406, 207450.734375], [282.1257629394531, 449919.78125], [283.1338806152344, 1675606.125], [284.1058654785156, 294721.21875], [285.11627197265625, 320619.09375], [295.132568359375, 212246.28125], [310.1210632324219, 731096.125], [324.1376647949219, 907640.875], [326.1171569824219, 183500.6875], [327.1214294433594, 320721.3125], [337.1430969238281, 268785.15625], [357.2086181640625, 1067541.0], [380.20001220703125, 374694.59375], [381.2073059082031, 6401387.5], [383.1864929199219, 6021266.0], [407.1855163574219, 340370.8125], [425.1972351074219, 6428898.0], [469.1866455078125, 29515172.0]], "ms2_explained_intensity": 0.5502}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/481 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Picrolichenic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=O)C=C(C12C3=C(C=C(C(=C3CCCCC)C(=O)O)O)OC2=O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "442.199", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718905", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "441.191155", "FORMULA": "C25H30O7", "INCHI": "InChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(26)13-20(31-3)25(15)22-17(11-9-7-5-2)21(23(28)29)18(27)14-19(22)32-24(25)30/h12-14,27H,4-11H2,1-3H3,(H,28,29)", "INCHIAUX": "LOGCRVAWKCZXQM-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Ring2][C][Ring1][#Branch1][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][P][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][C][Ring2][Ring1][C][=O][O][C]", "SPLASH": "splash10-0007-0036900000-0ed6161395a69f3b25fd"}, "peaks": [[51.564117431640625, 1355966.125], [55.604942321777344, 1458447.375], [55.996124267578125, 1342075.25], [84.68074035644531, 1302361.0], [91.01959228515625, 1505290.625], [161.02487182617188, 1585972.875], [182.03692626953125, 6895861.0], [185.0238037109375, 3387428.0], [191.10752868652344, 1422295.5], [196.05308532714844, 4453303.0], [198.0322265625, 3901745.25], [199.0399932861328, 3276274.25], [205.08721923828125, 2881118.0], [210.03211975097656, 4974555.5], [211.0401611328125, 2488072.75], [211.07611083984375, 1519896.5], [212.04820251464844, 2266316.75], [218.09585571289062, 2997921.75], [223.0396270751953, 2234086.25], [224.04766845703125, 8920180.0], [225.05581665039062, 4163437.75], [226.02664184570312, 2078106.5], [226.0651092529297, 2134880.25], [227.07362365722656, 2075458.125], [237.05397033691406, 2117389.25], [238.0642852783203, 11834635.0], [239.07154846191406, 6414480.0], [239.1058807373047, 3397433.0], [240.04074096679688, 1711614.625], [241.0865020751953, 2409529.75], [252.08055114746094, 2528464.0], [253.1241455078125, 3470092.5], [255.10336303710938, 6143689.5], [266.0953063964844, 2762559.25], [267.1025085449219, 6821757.0], [281.1181640625, 5222848.0], [282.1247253417969, 8157666.0], [283.09716796875, 4514591.0], [294.1261901855469, 2205765.5], [329.21234130859375, 4117230.0], [338.1888427734375, 35997932.0], [353.2122802734375, 3867687.5], [382.1783447265625, 8077908.0], [397.2017517089844, 148561392.0], [398.2037048339844, 1893593.875], [441.19158935546875, 294069088.0], [442.1954650878906, 3105495.25]], "ms2_explained_intensity": 0.5242}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/482 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pigmentosin A", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1CC2=CC3=C(C(=CC(=C3C4=C(C=C(C5=C4C=C6CC(OC(=O)C6=C5O)C)O)OC)OC)O)C(=C2C(=O)O1)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "546.153", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718906", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "547.159180", "FORMULA": "C30H26O10", "INCHI": "InChI=1S/C30H26O10/c1-11-5-13-7-15-23(27(33)21(13)29(35)39-11)17(31)9-19(37-3)25(15)26-16-8-14-6-12(2)40-30(36)22(14)28(34)24(16)18(32)10-20(26)38-4/h7-12,31-34H,5-6H2,1-4H3", "INCHIAUX": "FDWJUXZXNAQEPD-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][C][=C][Branch2][Branch1][Ring2][C][=Branch2][Ring2][#C][=C][C][=Branch2][Ring2][Branch2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][C][=C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][O][C][O][O][C][O][C][O][C][=Branch1][=N][=C][Ring2][Ring1][P][C][=Branch1][C][=O][O][Ring2][Ring2][=Branch1][O]", "SPLASH": "splash10-0002-0000090000-2b75aa6f44b4d8972c9f"}, "peaks": [[63.262046813964844, 6148.1142578125], [69.08062744140625, 5522.56005859375], [69.57575225830078, 5818.15966796875], [72.69971466064453, 5770.92919921875], [100.491943359375, 5035.81396484375], [227.0703887939453, 11145.92578125], [255.06529235839844, 9696.740234375], [256.075927734375, 6994.17138671875], [338.0941467285156, 8162.42333984375], [362.0920715332031, 7215.17724609375], [393.07373046875, 7248.36865234375], [451.1228332519531, 8265.48828125], [452.1279602050781, 6433.43212890625], [466.10601806640625, 10859.2783203125], [470.1300964355469, 17505.408203125], [480.1173400878906, 8354.4404296875], [483.13775634765625, 8602.755859375], [497.1211242675781, 9753.58203125], [498.132568359375, 33866.91015625], [501.15484619140625, 116332.5703125], [511.1378479003906, 80563.9140625], [514.1259765625, 28465.119140625], [529.1488037109375, 218869.046875], [530.1517944335938, 6370.88818359375], [547.1594848632812, 981256.5], [548.1648559570312, 7938.01025390625]], "ms2_explained_intensity": 0.3433}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/483 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pinastric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=CC=C3)\\C(=O)OC)/OC2=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "352.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718907", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "351.086547", "FORMULA": "C20H16O6", "INCHI": "InChI=1S/C20H16O6/c1-24-14-10-8-13(9-11-14)15-17(21)18(26-20(15)23)16(19(22)25-2)12-6-4-3-5-7-12/h3-11,21H,1-2H3/b18-16+", "INCHIAUX": "KXQKSBAGVQMQSN-FBMGVBCBSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][O][/C][=Branch2][Ring1][C][=C][Branch1][=Branch2][/C][=C][C][=C][C][=C][Ring1][=Branch1][\\C][=Branch1][C][=O][O][C][/O][C][Ring1][S][=O][O]", "SPLASH": "splash10-0ufr-0198000000-7581ea843f01534ce91e"}, "peaks": [[62.67827224731445, 397473.375], [70.81778717041016, 450216.3125], [104.02651977539062, 531755.125], [117.03480529785156, 888832.125], [132.0215606689453, 3000543.25], [153.21664428710938, 544700.6875], [166.64892578125, 434680.28125], [176.0635528564453, 955719.3125], [177.07101440429688, 912656.875], [193.06573486328125, 6437984.5], [203.0867462158203, 556540.875], [204.05897521972656, 1239975.375], [205.065673828125, 17723154.0], [217.0650177001953, 972523.5], [219.0819854736328, 1462781.25], [231.0829620361328, 711224.875], [249.0554962158203, 12146554.0], [264.0791015625, 15484824.0], [277.050537109375, 18680800.0], [279.1025085449219, 12109835.0], [292.0738525390625, 7302479.0], [305.7327880859375, 451659.96875], [307.09796142578125, 916837.3125], [336.0638122558594, 25720592.0], [351.0868835449219, 60206076.0]], "ms2_explained_intensity": 0.6715}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/484 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Placodiolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C(C2=C1OC3(C2(C(=C(C(=O)C3)C(=O)C)O)C)OC)O)C(=O)C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "376.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718908", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.107972", "FORMULA": "C19H20O8", "INCHI": "InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)15(24)13-16(7)27-19(26-5)6-10(22)11(8(2)20)17(25)18(13,19)4/h23-25H,6H2,1-5H3", "INCHIAUX": "TUENYOIQMXRNRF-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Branch1][Ring2][C][=Branch2][Ring2][O][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][O][C][Branch2][Ring1][O][C][Ring1][Branch1][Branch2][Ring1][Ring2][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][O][C][O][C][=Branch1][C][=O][C][O]", "SPLASH": "splash10-004i-0029000000-666e60907eb79b4b8911"}, "peaks": [[83.01393127441406, 1787869.375], [95.05066680908203, 165820.40625], [116.44606018066406, 157556.1875], [133.27651977539062, 162159.28125], [137.85569763183594, 146836.4375], [152.428466796875, 148647.328125], [171.04502868652344, 200110.109375], [185.0614776611328, 191200.359375], [198.54307556152344, 184253.359375], [213.05572509765625, 379943.5625], [215.03660583496094, 184765.578125], [215.07286071777344, 216341.59375], [231.06614685058594, 524438.1875], [241.04954528808594, 190259.765625], [255.06661987304688, 604896.4375], [257.04608154296875, 197328.59375], [257.0804138183594, 210845.734375], [259.0613098144531, 863149.75], [275.44244384765625, 178993.25], [283.0622863769531, 184537.71875], [286.04840087890625, 432191.4375], [299.0929260253906, 2395393.0], [301.07159423828125, 1891532.25], [315.0873107910156, 291496.5], [325.072265625, 175590.03125], [328.060546875, 208684.671875], [329.067626953125, 729450.25], [343.08197021484375, 2555063.0], [375.1083068847656, 15134874.0]], "ms2_explained_intensity": 0.475}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/485 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Planaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC)OC)C(=O)OC2=CC(=C(C(=C2)OC)C(=O)O)CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.246", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718909", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.238485", "FORMULA": "C27H36O7", "INCHI": "InChI=1S/C27H36O7/c1-6-8-10-12-18-15-21(17-22(32-4)24(18)26(28)29)34-27(30)25-19(13-11-9-7-2)14-20(31-3)16-23(25)33-5/h14-17H,6-13H2,1-5H3,(H,28,29)", "INCHIAUX": "FNJKTDQIJKLZGZ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch1][#C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][P][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][C][C][C]", "SPLASH": "splash10-006x-0916400000-317421532af42e525df5"}, "peaks": [[65.71562194824219, 21338.587890625], [69.82917022705078, 20613.998046875], [105.73713684082031, 21795.3359375], [106.04186248779297, 32543.65625], [116.92849731445312, 48921.70703125], [121.02909851074219, 48555.33984375], [122.03742980957031, 429852.03125], [135.0454559326172, 59050.87890625], [136.05284118652344, 63182.7734375], [151.07643127441406, 51891.7265625], [162.1053009033203, 66310.8828125], [175.11251831054688, 71590.515625], [177.1282501220703, 252384.0], [178.1004638671875, 107275.75], [190.78712463378906, 23300.103515625], [193.123291015625, 4043097.5], [205.1237335205078, 32025.515625], [207.1392822265625, 228244.875], [237.05503845214844, 49748.28515625], [251.12855529785156, 296582.125], [265.12322998046875, 22161.189453125], [266.057861328125, 25374.6640625], [279.0644226074219, 132281.0], [281.1178283691406, 38379.31640625], [294.1263427734375, 63330.50390625], [307.13214111328125, 32136.525390625], [309.151611328125, 42251.64453125], [324.139892578125, 118614.09375], [324.1793212890625, 23125.93359375], [335.2020568847656, 71550.9921875], [337.14483642578125, 623070.0], [337.2198181152344, 33548.0703125], [339.1592102050781, 169514.5], [350.187744140625, 90628.8203125], [351.1986083984375, 31837.091796875], [352.2056884765625, 37530.57421875], [365.164794921875, 33717.9921875], [365.21697998046875, 350015.0625], [367.2278137207031, 100751.78125], [371.18804931640625, 41206.50390625], [379.190185546875, 75886.4921875], [380.19976806640625, 42338.0078125], [381.20587158203125, 63026.87890625], [395.22210693359375, 1613872.375], [399.2548522949219, 108216.8125], [427.24847412109375, 326653.96875], [471.23828125, 2469459.25], [472.2426452636719, 24634.783203125]], "ms2_explained_intensity": 0.7622}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/486 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Polyporic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "292.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718910", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "291.066007", "FORMULA": "C18H12O4", "INCHI": "InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H", "INCHIAUX": "HZKFHDXTSAYOSN-UHFFFAOYSA-N", "SELFIES": "[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]", "SPLASH": "splash10-0006-0390000000-eb0e721c15dee5b22e70"}, "peaks": [[53.27692413330078, 641012.3125], [75.9396743774414, 640674.25], [101.03987121582031, 1498808.0], [104.534912109375, 720041.875], [117.03475189208984, 33775932.0], [125.2149429321289, 631392.0625], [140.7105712890625, 721698.9375], [191.0868682861328, 1775446.0], [234.06871032714844, 1867588.75], [263.0715637207031, 14039679.0], [291.0665588378906, 83475840.0]], "ms2_explained_intensity": 0.3788}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/487 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Porphyrilic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C2C3=C(C=C(C4=C3COC4=O)O)OC2=C1C(=O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "314.043", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718911", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "313.035170", "FORMULA": "C16H10O7", "INCHI": "InChI=1S/C16H10O7/c1-5-2-7(17)13-12-6-4-22-16(21)11(6)8(18)3-9(12)23-14(13)10(5)15(19)20/h2-3,17-18H,4H2,1H3,(H,19,20)", "INCHIAUX": "QZYZPZAPRHESDA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][C][=C][C][=C][Branch1][S][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][O][C][Ring1][Branch1][=O][O][O][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-03xr-0498000000-7d173762ad78ce5b24a0"}, "peaks": [[65.39961242675781, 535028.0], [94.82463836669922, 523615.9375], [119.8892822265625, 498243.46875], [169.0670623779297, 720136.75], [171.51539611816406, 548543.9375], [182.0372314453125, 4247681.0], [196.0532989501953, 1365709.25], [197.06089782714844, 10120689.0], [225.05584716796875, 8325839.5], [232.1748504638672, 726539.0], [269.0456848144531, 28187412.0], [313.0355224609375, 34760300.0]], "ms2_explained_intensity": 0.5849}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/488 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Praesorediosic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1O[C@H](CCCCCCCCCCCCCOOC=C)C(C(O)=O)=C1C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "382.236", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718912", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "381.227508", "FORMULA": "C21H34O6", "INCHI": "InChI=1S/C21H34O6/c1-3-25-26-16-14-12-10-8-6-4-5-7-9-11-13-15-18-19(20(22)23)17(2)21(24)27-18/h3,18H,1,4-16H2,2H3,(H,22,23)/t18-/m1/s1", "INCHIAUX": "MOSLBTVFHZMYMH-GOSISDBHSA-N", "SELFIES": "[O][=C][O][C@H1][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring2][Ring1][=Branch2][C]", "SPLASH": "splash10-001i-0039000000-8748aac8cc2416ac68a7"}, "peaks": [[68.32886505126953, 646977.4375], [82.64855194091797, 607189.125], [104.34355163574219, 621228.125], [159.56451416015625, 625511.8125], [202.890869140625, 606370.375], [246.34996032714844, 614566.5], [293.2488098144531, 36847936.0], [319.2261047363281, 760468.75], [328.7989807128906, 677029.5], [337.23876953125, 11567889.0], [338.4228820800781, 607354.8125], [381.22802734375, 76461096.0], [382.2309265136719, 733419.375]], "ms2_explained_intensity": 0.3743}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/489 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Protocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "374.064", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718913", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "373.055517", "FORMULA": "C18H14O9", "INCHI": "InChI=1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)", "INCHIAUX": "VOXMONAUSQZPTP-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=N][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch2][Ring1][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][#Branch1][C][O][O][C][=Branch1][C][=O][O][C][C][=O][O]", "SPLASH": "splash10-00di-0069000000-f9763222e0b0a58949c6"}, "peaks": [[68.99808502197266, 2281225.0], [78.74108123779297, 1096029.5], [151.04058837890625, 2085495.5], [157.0669403076172, 1089997.75], [183.08351135253906, 1040708.8125], [187.0406494140625, 1309347.0], [196.05313110351562, 1114514.125], [201.0557861328125, 2056415.875], [209.05978393554688, 1363901.75], [212.04818725585938, 1261404.625], [213.05628967285156, 6488383.0], [215.03602600097656, 1584902.625], [227.07211303710938, 1693326.125], [229.05140686035156, 5703860.0], [239.07064819335938, 2403838.5], [255.06655883789062, 9712358.0], [257.0461730957031, 4322030.0], [257.08123779296875, 1387324.75], [267.0664978027344, 9173675.0], [285.076904296875, 7310765.0], [311.0564880371094, 14342700.0], [329.0665588378906, 3741472.0], [373.0561218261719, 57733708.0]], "ms2_explained_intensity": 0.5733}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/490 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Protoconstipatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@@H](CCCCCCCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "368.256", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718914", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "367.248357", "FORMULA": "C21H36O5", "INCHI": "InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16,18-19,22H,2-15H2,1H3,(H,23,24)/t16-,18-,19+/m0/s1", "INCHIAUX": "UYUDMGMNHAKPEV-YTQUADARSA-N", "SELFIES": "[C][C@@H1][Branch2][Ring2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][C@@H1][Branch1][N][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-014i-0009000000-0a60adde3b81f82676a4"}, "peaks": [[57.034584045410156, 996970.0], [109.89527893066406, 579617.0625], [114.61285400390625, 509409.46875], [123.3840560913086, 566236.25], [128.27825927734375, 521964.3125], [235.24392700195312, 857414.0625], [263.23883056640625, 1328750.25], [277.2533264160156, 2170772.25], [279.269775390625, 1888401.75], [323.2593994140625, 11487114.0], [367.24859619140625, 49321484.0]], "ms2_explained_intensity": 0.2667}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/491 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "allo-Protolichesterinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCC[C@H]1[C@H](C(=C)C(=O)O1)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "324.23", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718915", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "323.222713", "FORMULA": "C19H32O4", "INCHI": "InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17-/m0/s1", "INCHIAUX": "WZYZDHVPSZCEEP-IRXDYDNUSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][C@H1][Branch1][N][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-00di-0039000000-abaaa09c65264ff8379a"}, "peaks": [[51.0002326965332, 346983.59375], [60.92522430419922, 333487.40625], [65.01287841796875, 388557.1875], [235.2438507080078, 405730.78125], [279.2328186035156, 7394285.5], [323.222900390625, 23108020.0]], "ms2_explained_intensity": 0.2439}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/492 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Protolichesterinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "324.23", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718916", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "323.222660", "FORMULA": "C19H32O4", "INCHI": "InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)", "INCHIAUX": "WZYZDHVPSZCEEP-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][N][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-0090000000-a44773ff16f7356e8a89"}, "peaks": [[77.44163513183594, 101295.671875], [79.22772979736328, 93124.828125], [89.94013977050781, 95420.578125], [95.5929183959961, 109257.8515625], [105.40599060058594, 91058.2734375], [107.00621795654297, 97401.6171875], [110.78291320800781, 106774.765625], [119.6316909790039, 100782.0546875], [223.1760711669922, 91165.5234375], [279.2330322265625, 3638618.75], [323.1735534667969, 87849.59375], [323.223876953125, 294080.28125]], "ms2_explained_intensity": 0.7415}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/493 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pseudocyphellarin A", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC)O)C)O)C=O)O)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "402.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718917", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "401.123721", "FORMULA": "C21H22O8", "INCHI": "InChI=1S/C21H22O8/c1-8-10(3)16(23)13(7-22)18(25)15(8)21(27)29-19-11(4)9(2)14(20(26)28-6)17(24)12(19)5/h7,23-25H,1-6H3", "INCHIAUX": "UHFZDRSLNDPMRZ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Branch1][Branch1][C][=Branch2][Ring2][S][=C][Branch2][Ring2][#Branch2][C][=Branch2][Ring2][Branch1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][O][C][=O][O][C]", "SPLASH": "splash10-002f-0910000000-f9385a4dfda523c9d7a6"}, "peaks": [[55.018917083740234, 118065.3046875], [55.27223205566406, 6832.58935546875], [68.9983139038086, 69299.953125], [77.0396499633789, 12270.595703125], [86.06478118896484, 7923.69677734375], [91.0556411743164, 8994.12890625], [93.03445434570312, 23786.265625], [104.02709197998047, 17853.19140625], [105.07078552246094, 11868.70703125], [107.30519104003906, 7687.95947265625], [118.04241943359375, 11714.802734375], [119.05030059814453, 115492.734375], [133.06597900390625, 295195.28125], [147.04530334472656, 204183.078125], [163.040283203125, 7744.64208984375], [177.05577087402344, 1498683.5], [178.0598907470703, 7878.16748046875], [191.0350341796875, 1904926.125], [192.03872680664062, 11391.2392578125], [195.0660858154297, 43989.47265625], [209.08200073242188, 687846.8125], [385.6030578613281, 6686.04052734375], [401.12445068359375, 24708.794921875]], "ms2_explained_intensity": 0.9857}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/494 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pseudocyphellarin B", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC)O)C)O)CO)O)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "404.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718918", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.139387", "FORMULA": "C21H24O8", "INCHI": "InChI=1S/C21H24O8/c1-8-10(3)16(23)13(7-22)18(25)15(8)21(27)29-19-11(4)9(2)14(20(26)28-6)17(24)12(19)5/h22-25H,7H2,1-6H3", "INCHIAUX": "SEYDJFVJGHBZJQ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Branch1][Branch1][C][=Branch2][Ring2][S][=C][Branch2][Ring2][#Branch2][C][=Branch2][Ring2][Branch1][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][O][C][O][O][C]", "SPLASH": "splash10-044r-0809100000-5b1010ca4529767f7817"}, "peaks": [[54.199066162109375, 25531.78515625], [54.252689361572266, 24356.94921875], [54.429931640625, 24700.123046875], [55.0189208984375, 86808.234375], [63.03532409667969, 26106.419921875], [65.0027084350586, 37730.39453125], [66.26973724365234, 27653.953125], [91.01924133300781, 29252.345703125], [91.05529022216797, 84595.125], [107.01392364501953, 98034.7265625], [119.05021667480469, 1961288.375], [131.0501251220703, 41915.4609375], [135.0449981689453, 50361.953125], [151.43263244628906, 25028.818359375], [163.04002380371094, 3870865.5], [175.04034423828125, 121514.8984375], [181.0508575439453, 131161.8125], [187.58021545410156, 29334.912109375], [195.0664825439453, 202885.203125], [207.06631469726562, 105765.6328125], [267.10333251953125, 30020.36328125], [295.09674072265625, 175020.390625], [339.03173828125, 60291.0390625], [339.04656982421875, 45196.55078125], [339.0867004394531, 2684781.5], [371.1129455566406, 3806389.25], [372.11572265625, 31564.27734375], [403.1395568847656, 1003641.3125]], "ms2_explained_intensity": 0.9149}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/495 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pseudoplacodiolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C2C(=C1O)C3(C(=C(C(=O)CC3(O2)OC)C(=O)C)O)C)C(=O)C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "376.116", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718919", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "375.107792", "FORMULA": "C19H20O8", "INCHI": "InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)16-13(15(7)24)18(4)17(25)11(8(2)20)10(22)6-19(18,26-5)27-16/h23-25H,6H2,1-5H3", "INCHIAUX": "HCSONWDCGXFSJK-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Branch1][Ring1][C][=Branch2][Ring2][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch2][Ring1][=N][C][=Branch2][Ring1][Branch2][=C][Branch1][S][C][=Branch1][C][=O][C][C][Ring1][#Branch1][Branch1][Ring2][O][Ring1][N][O][C][C][=Branch1][C][=O][C][O][C][C][=Branch1][C][=O][C][O]", "SPLASH": "splash10-004i-0039000000-d7645e0d2f3e82f36c5b"}, "peaks": [[74.20145416259766, 75045.1796875], [83.01388549804688, 669287.625], [84.32925415039062, 72154.1171875], [95.04997253417969, 96258.1015625], [132.456787109375, 87734.6875], [213.0557403564453, 114506.7578125], [231.06639099121094, 249651.5625], [255.0665283203125, 321387.1875], [256.07403564453125, 83405.3203125], [257.0815124511719, 184128.328125], [259.0602111816406, 589877.9375], [281.08062744140625, 93118.46875], [286.04864501953125, 168452.3125], [299.0570068359375, 74725.6796875], [299.09234619140625, 1821682.875], [301.07171630859375, 1059222.75], [315.0875244140625, 296187.8125], [325.07232666015625, 195090.1875], [328.05999755859375, 112144.3125], [329.06622314453125, 136579.203125], [343.08135986328125, 1998999.875], [375.10797119140625, 6957432.5], [376.11016845703125, 98911.5390625]], "ms2_explained_intensity": 0.5313}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/496 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Psoromic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "358.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718920", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "357.060902", "FORMULA": "C18H14O8", "INCHI": "InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)", "INCHIAUX": "FUCWJKJZOHOLEO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring2][Ring1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][C][=Branch1][C][=O][O][C][=O][O]", "SPLASH": "splash10-003r-1079000000-cb3551b64474052b9151"}, "peaks": [[53.29354476928711, 414384.15625], [56.46495056152344, 421774.34375], [68.99835968017578, 7224161.5], [70.07112121582031, 381362.78125], [147.4288330078125, 357460.3125], [156.1253662109375, 385826.5], [165.7335205078125, 408003.46875], [183.04478454589844, 428823.25], [187.04071044921875, 530321.9375], [196.05197143554688, 483888.5], [197.05996704101562, 932868.4375], [200.04824829101562, 441341.90625], [211.0399169921875, 505245.0], [218.90869140625, 367643.09375], [224.0495147705078, 439213.15625], [225.05648803710938, 874081.5], [226.06373596191406, 2339176.5], [227.03390502929688, 604369.5], [228.04295349121094, 14307012.0], [241.0503387451172, 635924.9375], [243.0667724609375, 3613471.5], [251.07212829589844, 812583.8125], [254.05825805664062, 6271527.0], [269.08221435546875, 1670496.5], [270.05389404296875, 1688496.75], [285.0780029296875, 2157404.25], [298.04876708984375, 725913.5], [313.0709228515625, 4556538.5], [331.0823669433594, 26398396.0], [357.0614318847656, 12454956.0]], "ms2_explained_intensity": 0.552}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/497 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pulvinamide", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=CC=C3)\\C(=O)N)/OC2=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "307.085", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718921", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "306.076755", "FORMULA": "C18H13NO4", "INCHI": "InChI=1S/C18H13NO4/c19-17(21)14(12-9-5-2-6-10-12)16-15(20)13(18(22)23-16)11-7-3-1-4-8-11/h1-10,20H,(H2,19,21)/b16-14+", "INCHIAUX": "WRHGFSYRCKIXSB-JQIJEIRASA-N", "SELFIES": "[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch2][/C][=Branch1][P][=C][Branch1][=Branch2][/C][=C][C][=C][C][=C][Ring1][=Branch1][\\C][=Branch1][C][=O][N][/O][C][Ring1][#C][=O][O]", "SPLASH": "splash10-08fr-0596000000-ed2bc3acec7f5a3709c4"}, "peaks": [[58.1978759765625, 892780.125], [58.272621154785156, 819959.875], [79.34774780273438, 873569.9375], [101.0401382446289, 1246984.625], [110.47621154785156, 901035.125], [117.03462982177734, 51232496.0], [142.51148986816406, 835990.75], [165.1077423095703, 821611.75], [165.55722045898438, 852179.0625], [176.49095153808594, 946809.9375], [191.08673095703125, 6164715.5], [234.06808471679688, 1878498.125], [263.0713195800781, 106088640.0], [306.07720947265625, 72957416.0]], "ms2_explained_intensity": 0.6759}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/499 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Pulvinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=CC=C3)\\C(=O)O)/OC2=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "308.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718923", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "307.060843", "FORMULA": "C18H12O5", "INCHI": "InChI=1S/C18H12O5/c19-15-13(11-7-3-1-4-8-11)18(22)23-16(15)14(17(20)21)12-9-5-2-6-10-12/h1-10,19H,(H,20,21)/b16-14+", "INCHIAUX": "CMFBGFRHPQTELQ-JQIJEIRASA-N", "SELFIES": "[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch2][/C][=Branch1][P][=C][Branch1][=Branch2][/C][=C][C][=C][C][=C][Ring1][=Branch1][\\C][=Branch1][C][=O][O][/O][C][Ring1][#C][=O][O]", "SPLASH": "splash10-03xr-0693000000-bba710cd6f6808963419"}, "peaks": [[55.907676696777344, 1360358.0], [57.324161529541016, 1483714.75], [95.80099487304688, 1653183.875], [101.03976440429688, 8345164.5], [117.03465270996094, 526368800.0], [118.03813934326172, 4148262.75], [183.30108642578125, 1960380.5], [191.08677673339844, 78511576.0], [192.0912322998047, 2080283.625], [219.082763671875, 7704868.0], [235.0770263671875, 3138580.0], [242.5806884765625, 1629563.75], [250.10240173339844, 1399319.25], [263.0713195800781, 798149824.0], [264.0751647949219, 13760043.0], [274.8674621582031, 1464016.75], [307.06134033203125, 334260576.0], [308.06427001953125, 3845410.0], [317.86181640625, 1772230.5]], "ms2_explained_intensity": 0.7932}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/501 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Quaesitic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C1C)=C(C(OC2=C(O3)C(COC(/C=C/C(O)=O)=O)=C(C4=C2C(OC4=O)O)O)=C1C3=O)C=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "486.043", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718925", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "485.035789", "FORMULA": "C22H14O13", "INCHI": "InChI=1S/C22H14O13/c1-7-4-10(24)8(5-23)17-13(7)20(29)34-18-9(6-32-12(27)3-2-11(25)26)16(28)14-15(19(18)33-17)22(31)35-21(14)30/h2-5,22,24,28,31H,6H2,1H3,(H,25,26)/b3-2+", "INCHIAUX": "WTTKLUBBGWMOHA-NSCUHMNNSA-N", "SELFIES": "[O][C][Branch1][Ring2][C][=C][C][=C][Branch2][Branch1][Branch1][C][Branch2][Ring2][Branch2][O][C][=C][Branch1][C][O][C][Branch1][=C][C][O][C][Branch1][Branch2][/C][=C][/C][Branch1][C][O][=O][=O][=C][Branch1][=C][C][=C][Ring1][S][C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][O][O][=C][Ring2][Ring1][N][C][Ring2][Ring1][=Branch1][=O][C][=O]", "SPLASH": "splash10-014i-0289100000-1e4e76f860111841f35c"}, "peaks": [[54.29400634765625, 9528.1435546875], [64.14664459228516, 9329.3193359375], [68.99835968017578, 57615.5], [71.01403045654297, 26701.345703125], [115.00395965576172, 50784.2109375], [143.05062866210938, 11195.08203125], [149.0246124267578, 27594.015625], [158.7613525390625, 9536.8046875], [167.05104064941406, 14167.3193359375], [169.06600952148438, 20487.681640625], [175.04074096679688, 11151.12890625], [179.05145263671875, 10090.5546875], [181.06622314453125, 15345.541015625], [182.03793334960938, 11767.37109375], [183.0439453125, 13225.7236328125], [185.06031799316406, 22195.3515625], [195.0450897216797, 16674.701171875], [196.05352783203125, 34271.96484375], [197.060791015625, 39116.94921875], [199.0410919189453, 14054.53125], [209.06021118164062, 56072.7109375], [210.03309631347656, 13329.8857421875], [211.0406494140625, 24034.27734375], [213.05636596679688, 19874.314453125], [223.03956604003906, 11655.3486328125], [224.04791259765625, 28809.009765625], [225.05604553222656, 114219.609375], [227.034423828125, 23957.046875], [237.05628967285156, 32770.59765625], [238.02694702148438, 15601.3408203125], [239.0353546142578, 17602.1640625], [241.0509796142578, 18279.21484375], [251.03575134277344, 21650.208984375], [253.05076599121094, 158013.765625], [255.0303497314453, 26982.470703125], [266.0205383300781, 15280.693359375], [269.0454406738281, 125260.546875], [279.03009033203125, 34642.0], [281.0452880859375, 61306.4609375], [297.0407409667969, 222065.4375], [297.08154296875, 18578.59765625], [325.035400390625, 222154.171875], [369.02490234375, 933765.4375], [435.2052307128906, 10274.5654296875], [475.59185791015625, 9489.9755859375], [485.0364685058594, 120788.796875]], "ms2_explained_intensity": 0.9326}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/502 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Ramalinolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "432.178", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718926", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "431.170229", "FORMULA": "C23H28O8", "INCHI": "InChI=1S/C23H28O8/c1-4-6-7-9-14-11-17(25)21(20(26)19(14)22(27)28)31-23(29)18-13(8-5-2)10-15(30-3)12-16(18)24/h10-12,24-26H,4-9H2,1-3H3,(H,27,28)", "INCHIAUX": "OBTGVDPYKOUXDZ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][O]", "SPLASH": "splash10-0a4r-0290000000-5fef3c1883550cc80e93"}, "peaks": [[52.628868103027344, 754871.25], [56.20537185668945, 940900.5625], [61.46524429321289, 876848.375], [86.63823699951172, 943950.625], [93.03538513183594, 1189934.0], [122.03719329833984, 7862136.0], [138.03221130371094, 5632113.0], [149.09774780273438, 1069417.375], [150.06866455078125, 7611545.5], [165.0925750732422, 6897605.0], [173.7318572998047, 820526.8125], [193.08604431152344, 5187955.5], [195.10324096679688, 3896088.75], [209.08187866210938, 69266720.0], [221.08172607421875, 9980743.0], [239.09254455566406, 43535908.0], [431.17156982421875, 12281653.0]], "ms2_explained_intensity": 0.907}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/503 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Rangiformic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCCC[C@@H]([C@H](CC(=O)O)C(=O)O)C(=O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "386.267", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718927", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "385.258733", "FORMULA": "C21H38O6", "INCHI": "InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21(26)27-2)18(20(24)25)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1", "INCHIAUX": "LGCPAGYPUFWEBQ-ROUUACIJSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][#C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C]", "SPLASH": "splash10-00kr-0049000000-873e12f72af4d9c8fa37"}, "peaks": [[59.01386642456055, 1380446.0], [71.01380157470703, 903021.75], [71.05049133300781, 184073.6875], [82.44366455078125, 143347.859375], [98.00138092041016, 223708.71875], [115.00345611572266, 186933.828125], [146.11212158203125, 161538.546875], [160.72811889648438, 171024.09375], [255.23094177246094, 812870.125], [265.25372314453125, 15894725.0], [267.23333740234375, 295049.96875], [293.21234130859375, 2111638.25], [309.2436828613281, 2281212.0], [341.2682800292969, 300492.5625], [353.2328796386719, 9925192.0], [354.234130859375, 192326.984375], [377.4784851074219, 178519.921875], [385.25921630859375, 25006922.0], [386.2669677734375, 275059.6875]], "ms2_explained_intensity": 0.569}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/506 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Rhizonic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)O)O)C)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "196.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718930", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "195.065958", "FORMULA": "C10H12O4", "INCHI": "InChI=1S/C10H12O4/c1-5-4-7(14-3)6(2)9(11)8(5)10(12)13/h4,11H,1-3H3,(H,12,13)", "INCHIAUX": "BMRVNZZVDSVOQG-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][O][C]", "SPLASH": "splash10-0002-0900000000-e6a2579af1512ae1f8e9"}, "peaks": [[49.11386489868164, 1268996.75], [55.30297088623047, 1197964.75], [135.04542541503906, 3636575.5], [136.0530242919922, 123788504.0], [151.07650756835938, 105295440.0], [180.0430450439453, 6070903.0], [195.0662841796875, 281162176.0], [196.06954956054688, 1457629.625], [209.41712951660156, 1387671.0]], "ms2_explained_intensity": 0.4546}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/507 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Roccellaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCCC[C@@H]1[C@H]([C@@H](C(=O)O1)C)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "326.246", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718931", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "325.237937", "FORMULA": "C19H34O4", "INCHI": "InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h15-17H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1", "INCHIAUX": "WLGALFYTFVOQPY-BBWFWOEESA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-0129000000-d52e40a54ad58b0432fb"}, "peaks": [[68.36436462402344, 166161.25], [113.02507781982422, 221560.625], [121.40465545654297, 163790.84375], [168.92991638183594, 181184.40625], [183.01248168945312, 1918376.25], [197.0283966064453, 772117.75], [281.24853515625, 3889759.0], [281.2852478027344, 253356.34375], [325.184814453125, 7102044.5], [325.2386474609375, 9665900.0]], "ms2_explained_intensity": 0.169}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/508 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Roccellic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCCCCCC[C@H]([C@H](C)C(=O)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "300.23", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718932", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "299.222341", "FORMULA": "C17H32O4", "INCHI": "InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/m0/s1", "INCHIAUX": "CADNMISJDLVPCK-LSDHHAIUSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0002-0090000000-5da09ca0625b0955b9a6"}, "peaks": [[51.09062576293945, 1217740.375], [55.16399002075195, 1387092.0], [66.144775390625, 1173147.25], [93.07970428466797, 1314886.625], [130.2273712158203, 1272996.25], [145.73081970214844, 1536271.75], [212.89039611816406, 1457263.5], [221.36251831054688, 1270701.75], [221.41720581054688, 1451953.625], [237.222412109375, 1760434.125], [255.2329864501953, 41638136.0], [281.2111511230469, 2399867.75], [291.6524658203125, 1347167.625], [299.2229309082031, 162252384.0], [307.1763000488281, 1388008.875]], "ms2_explained_intensity": 0.2055}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/509 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Rugulosin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "542.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718933", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "541.113615", "FORMULA": "C30H22O10", "INCHI": "InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3", "INCHIAUX": "QFDPVUTXKUGISP-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch2][=Branch1][C][=C][C][=Branch1][C][=O][C][C][Branch2][Branch1][#Branch1][C][C][Ring1][#Branch1][Branch1][Branch1][C][Ring1][=C][=O][C][C][Branch2][Ring2][#Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2][C][=Branch2][Ring1][Branch2][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][C][O][C][Ring2][Ring1][C][=O][O][O][O]", "SPLASH": "splash10-014i-0190020000-0243c1fb5ab4a1ac3d29"}, "peaks": [[86.1630859375, 216763.15625], [93.36747741699219, 200695.375], [102.61114501953125, 213240.984375], [136.98399353027344, 177734.84375], [153.07118225097656, 368986.21875], [154.04342651367188, 183801.40625], [169.0648193359375, 218681.328125], [180.0582733154297, 866091.0625], [181.06541442871094, 1041724.75], [182.03733825683594, 892117.3125], [185.06141662597656, 470104.25], [196.05389404296875, 500297.59375], [197.0609893798828, 2289570.0], [197.8987579345703, 201777.609375], [199.038818359375, 244701.40625], [201.0554962158203, 486771.0], [210.03271484375, 690627.1875], [213.05618286132812, 379146.09375], [224.04766845703125, 1112760.0], [225.05587768554688, 7584184.0], [227.0357208251953, 462494.96875], [240.0422821044922, 503826.78125], [241.0506134033203, 1734014.75], [253.05105590820312, 3955931.5], [269.0456848144531, 43974748.0], [270.0519714355469, 419413.59375], [271.0614013671875, 5630262.0], [271.0982666015625, 269122.0], [435.0846862792969, 1356845.625], [438.0749206542969, 640567.5], [453.0982971191406, 1151477.375], [455.93170166015625, 207118.34375], [465.84619140625, 220515.171875], [471.1093444824219, 2635217.0], [497.1298522949219, 317511.625], [523.102294921875, 291826.25], [541.1141357421875, 19094282.0]], "ms2_explained_intensity": 0.794}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/510 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Russulone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C2C(C=C(C)OC2=O)=CC(C(C3=CC(OC)=CC(O)=C43)=O)=C1C4=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "352.058", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718934", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "351.050585", "FORMULA": "C19H12O7", "INCHI": "InChI=1S/C19H12O7/c1-7-3-8-4-10-15(17(22)13(8)19(24)26-7)18(23)14-11(16(10)21)5-9(25-2)6-12(14)20/h3-6,20,22H,1-2H3", "INCHIAUX": "OMBGHWRRURDJMX-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][O][C][=C][Branch1][C][C][O][C][Ring1][#Branch1][=O][=C][C][Branch2][Ring1][Ring2][C][Branch1][S][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][=O][=C][Ring2][Ring1][#Branch1][C][Ring1][Ring2][=O]", "SPLASH": "splash10-0udi-0029000000-6ab5b3ab886494549e6f"}, "peaks": [[54.4553337097168, 5930.70458984375], [88.72344207763672, 6176.95849609375], [92.2536849975586, 6365.7265625], [184.0164794921875, 22956.6484375], [212.01158142089844, 31598.65625], [223.0401611328125, 8148.615234375], [223.4730224609375, 5464.095703125], [240.00579833984375, 18184.4609375], [251.03466796875, 8911.455078125], [252.04246520996094, 9864.5380859375], [268.000244140625, 27531.734375], [279.0299987792969, 10500.072265625], [280.03814697265625, 14523.8916015625], [290.1212463378906, 5342.28369140625], [308.03271484375, 50993.01171875], [322.08319091796875, 5055.375], [336.027587890625, 147269.84375], [351.050537109375, 425345.65625]], "ms2_explained_intensity": 0.4326}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/511 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Salazinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C1C)=C(C(OC2=C(O3)C(CO)=C(C4=C2C(OC4=O)O)O)=C1C3=O)C=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.043", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718935", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.035056", "FORMULA": "C18H12O10", "INCHI": "InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3", "INCHIAUX": "QQTKVXCQLZIJPP-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][=N][O][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Branch1][=C][C][=C][Ring1][=Branch2][C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][O][O][=C][Ring2][Ring1][Branch1][C][Ring1][#C][=O][C][=O]", "SPLASH": "splash10-000i-0249000000-328f43fa76c94f13e532"}, "peaks": [[68.99833679199219, 1169029.0], [72.21636199951172, 904254.0], [78.97227478027344, 981793.25], [93.03470611572266, 1149423.625], [106.91683959960938, 956524.25], [120.75634765625, 920999.25], [121.02934265136719, 6014589.0], [135.00946044921875, 1111929.25], [151.04022216796875, 2330535.0], [151.05540466308594, 946626.25], [157.06707763671875, 1220521.75], [171.0454559326172, 2094241.875], [177.01939392089844, 1067331.5], [183.04495239257812, 1827269.125], [185.06158447265625, 967757.9375], [187.03964233398438, 1763057.25], [199.04136657714844, 851930.4375], [211.04083251953125, 995761.3125], [213.0557098388672, 1259989.875], [225.05625915527344, 3192600.75], [227.03518676757812, 8918232.0], [241.05113220214844, 5072006.0], [243.0300750732422, 7717236.0], [245.07843017578125, 1049882.75], [253.0498504638672, 1248812.125], [269.04559326171875, 8701987.0], [277.231689453125, 997649.5], [299.054443359375, 2145493.75], [313.035400390625, 2306589.25], [325.0359802246094, 3547769.5], [343.04571533203125, 19202700.0], [365.223388671875, 976160.125], [387.0355529785156, 60314768.0]], "ms2_explained_intensity": 0.5641}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/512 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Scabrosin acetate butanoate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC(O[C@H]1C=C2C[C@@]34C(N5[C@@H]6[C@@H]7[C@H]([C@@H](OC(CCC)=O)C=C6C[C@@]5(SS4)C(N3[C@@H]2[C@@H]8[C@H]1O8)=O)O7)=O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "532.097", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718936", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "531.090050", "FORMULA": "C24H24N2O8S2", "INCHI": "InChI=1S/C24H24N2O8S2/c1-3-4-14(28)32-13-6-11-8-24-22(30)25-15-10(5-12(31-9(2)27)17-19(15)33-17)7-23(25,35-36-24)21(29)26(24)16(11)20-18(13)34-20/h5-6,12-13,15-20H,3-4,7-8H2,1-2H3/t12-,13-,15-,16-,17-,18-,19+,20+,23+,24+/m0/s1", "INCHIAUX": "OBYDDBDJKUQGLS-BIQXIOCUSA-N", "SELFIES": "[C][C][Branch2][=Branch1][Branch1][O][C@H1][C][=C][C][C@][C][Branch2][Branch1][#Branch2][N][C@@H1][C@@H1][C@H1][Branch2][Ring2][#C][C@@H1][Branch1][=Branch2][O][C][Branch1][Ring2][C][C][C][=O][C][=C][Ring1][N][C][C@@][Ring1][#C][Branch1][=Branch1][S][S][Ring2][Ring1][Ring1][C][Branch1][P][N][Ring2][Ring1][Branch1][C@@H1][Ring2][Ring1][Branch2][C@@H1][C@H1][Ring2][Ring1][N][O][Ring1][Ring1][=O][O][Ring2][Ring1][#Branch1][=O][=O]", "SPLASH": "splash10-02t9-7109000000-0871f1400194b311caab"}, "peaks": [[59.01389694213867, 102684.5546875], [64.95255279541016, 642353.25], [76.95274353027344, 71531.5859375], [87.04521179199219, 338724.28125], [126.57574462890625, 18759.208984375], [131.03817749023438, 25395.607421875], [132.04580688476562, 57233.453125], [157.04083251953125, 37115.74609375], [160.04054260253906, 28721.779296875], [288.0546569824219, 27321.03125], [289.06103515625, 37549.00390625], [301.06280517578125, 91579.515625], [317.0566711425781, 537601.9375], [318.0650939941406, 31120.48828125], [319.07373046875, 205605.828125], [321.03509521484375, 29179.990234375], [349.02978515625, 117973.921875], [350.035888671875, 129203.5546875], [377.0799255371094, 28158.091796875], [379.0929260253906, 112933.859375], [383.01806640625, 116588.875], [407.1239929199219, 44536.6171875], [443.0380554199219, 35330.7578125], [471.0653991699219, 25000.53125], [531.0919189453125, 33077.1328125]], "ms2_explained_intensity": 0.9823}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/513 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Scabrosin acetate hexanoate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC(O[C@H]1C=C2C[C@@]34C(N5[C@@H]6[C@@H]7[C@H]([C@@H](OC(CCCCC)=O)C=C6C[C@@]5(SS4)C(N3[C@@H]2[C@@H]8[C@H]1O8)=O)O7)=O)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "560.129", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718937", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "559.121400", "FORMULA": "C26H28N2O8S2", "INCHI": "InChI=1S/C26H28N2O8S2/c1-3-4-5-6-16(30)34-15-8-13-10-26-24(32)27-17-12(7-14(33-11(2)29)19-21(17)35-19)9-25(27,37-38-26)23(31)28(26)18(13)22-20(15)36-22/h7-8,14-15,17-22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+,22+,25+,26+/m0/s1", "INCHIAUX": "RKEDAZXFFYMOPX-KGXXLAPYSA-N", "SELFIES": "[C][C][Branch2][=Branch1][#Branch1][O][C@H1][C][=C][C][C@][C][Branch2][Branch1][N][N][C@@H1][C@@H1][C@H1][Branch2][Ring2][P][C@@H1][Branch1][O][O][C][Branch1][=Branch1][C][C][C][C][C][=O][C][=C][Ring1][=C][C][C@@][Ring1][P][Branch1][=Branch1][S][S][Ring2][Ring1][Branch1][C][Branch1][P][N][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][#Branch2][C@@H1][C@H1][Ring2][Ring1][=C][O][Ring1][Ring1][=O][O][Ring2][Ring1][=Branch2][=O][=O]", "SPLASH": "splash10-02t9-5319100000-ce7f721620981f01b27b"}, "peaks": [[64.95256042480469, 384891.78125], [76.9525375366211, 38718.89453125], [87.04523468017578, 162728.859375], [87.92208099365234, 5338.01318359375], [115.07659912109375, 161225.046875], [125.86643981933594, 5736.830078125], [130.0303192138672, 13902.36328125], [131.03753662109375, 14935.5380859375], [132.0457305908203, 42907.62890625], [157.04074096679688, 33307.9296875], [158.02589416503906, 11685.72265625], [160.04112243652344, 23302.11328125], [164.0180206298828, 10275.9931640625], [192.0122528076172, 9798.505859375], [223.98446655273438, 19768.2734375], [264.059814453125, 6164.40869140625], [272.0597229003906, 8370.595703125], [273.0692443847656, 8049.9228515625], [276.0646667480469, 7476.34423828125], [287.0450744628906, 8081.5576171875], [288.0551452636719, 19213.984375], [289.0615539550781, 30600.66015625], [290.06866455078125, 10414.3291015625], [291.077880859375, 26089.40625], [301.0623779296875, 53607.55859375], [316.04705810546875, 35453.375], [317.0567932128906, 372485.53125], [318.06396484375, 13578.9140625], [319.0731201171875, 126021.1875], [321.0339050292969, 38481.0703125], [322.042724609375, 17365.96484375], [349.0290832519531, 83219.9375], [349.729248046875, 6883.82177734375], [350.0362243652344, 74042.9609375], [354.0135192871094, 7457.9794921875], [377.077880859375, 14329.3974609375], [379.093994140625, 39255.3203125], [383.01593017578125, 72494.3203125], [405.1094970703125, 8261.6259765625], [407.12506103515625, 44110.69921875], [435.157470703125, 21705.97265625], [443.0353088378906, 19607.150390625], [471.0697326660156, 16476.587890625], [499.1039733886719, 9378.4814453125], [559.0025024414062, 12488.859375], [559.1199951171875, 16265.4443359375]], "ms2_explained_intensity": 0.9784}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/515 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Scabrosin dibutanoate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC(=O)O[C@H]1C=C2CC34C(=O)N5C6[C@@H]7[C@@H](O7)[C@H](C=C6CC5(C(=O)N3C2[C@@H]8[C@H]1O8)SS4)OC(=O)CCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "560.129", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718938", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "559.121126", "FORMULA": "C26H28N2O8S2", "INCHI": "InChI=1S/C26H28N2O8S2/c1-3-5-15(29)33-13-7-11-9-25-23(31)28-18-12(8-14(20-22(18)36-20)34-16(30)6-4-2)10-26(28,38-37-25)24(32)27(25)17(11)21-19(13)35-21/h7-8,13-14,17-22H,3-6,9-10H2,1-2H3/t13-,14-,17?,18?,19-,20-,21+,22+,25?,26?/m0/s1", "INCHIAUX": "VGXSFXYHPSOFJY-FKOLFERWSA-N", "SELFIES": "[C][C][C][C][=Branch1][C][=O][O][C@H1][C][=C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C@@H1][Branch1][Ring2][O][Ring1][Ring1][C@H1][Branch2][Ring2][Ring2][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][S][C][Ring2][Ring1][Ring1][C@@H1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][Ring1][S][S][Ring2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C]", "SPLASH": "splash10-02ti-8219100000-bc550b3900e7a7871a39"}, "peaks": [[59.695213317871094, 18553.59375], [64.9525375366211, 928951.5], [71.57195281982422, 17650.759765625], [76.95257568359375, 107732.3828125], [87.04515838623047, 973736.0], [102.57320404052734, 15782.9833984375], [104.72198486328125, 15731.875], [106.56876373291016, 13298.59375], [116.05082702636719, 21006.35546875], [130.03050231933594, 32146.255859375], [131.03756713867188, 23506.220703125], [132.04519653320312, 109672.734375], [142.02899169921875, 17604.32421875], [157.0411834716797, 63277.76953125], [158.0247039794922, 33993.87890625], [160.04087829589844, 57452.390625], [160.3544158935547, 14877.76171875], [164.01739501953125, 18836.74609375], [182.37281799316406, 15115.4609375], [193.717041015625, 14111.9384765625], [223.984619140625, 48764.79296875], [250.03768920898438, 28078.328125], [259.0526123046875, 20059.240234375], [272.05999755859375, 23214.291015625], [273.0668640136719, 32321.056640625], [276.06427001953125, 21535.232421875], [287.0464782714844, 17756.85546875], [288.05450439453125, 29845.322265625], [289.0614929199219, 55707.83984375], [291.0773620605469, 68043.3125], [301.0627746582031, 124060.3203125], [316.0497131347656, 68708.6953125], [317.0566101074219, 886567.8125], [318.0646667480469, 40018.36328125], [319.0723876953125, 279535.03125], [321.0342712402344, 60846.5234375], [322.04083251953125, 26959.53125], [349.0280456542969, 173915.109375], [350.03607177734375, 180098.546875], [383.0162353515625, 191631.40625], [388.9720764160156, 15642.2939453125], [405.1083068847656, 72999.3359375], [407.124267578125, 244658.78125], [471.0661926269531, 79192.5703125], [559.1184692382812, 37588.3515625]], "ms2_explained_intensity": 0.9695}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/516 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Scensidin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=CC(=C1Cl)OC)OC3=C(C(=C(C=C3OC2=O)OC)Cl)C", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "368.022", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718939", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "369.028839", "FORMULA": "C17H14Cl2O5", "INCHI": "InChI=1S/C17H14Cl2O5/c1-7-13-9(5-10(21-3)14(7)18)23-16-8(2)15(19)11(22-4)6-12(16)24-17(13)20/h5-6H,1-4H3", "INCHIAUX": "AYDBBWJGHVYDQE-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][#C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][Ring1][P][=O][O][C][Cl][C]", "SPLASH": "splash10-014i-0019000000-a1a45a0ddb867402d736"}, "peaks": [[99.65715789794922, 5035.98095703125], [105.75987243652344, 5348.1640625], [277.0637512207031, 17259.630859375], [290.0690612792969, 6838.8349609375], [305.058837890625, 14692.505859375], [327.0178527832031, 6796.26611328125], [333.052001953125, 13145.2119140625], [368.4302978515625, 11270.05859375], [369.0299072265625, 90582.0234375]], "ms2_explained_intensity": 0.3435}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/518 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "m-Scrobiculin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=CC(=C(C(=C1C(=O)OC)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "418.163", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718941", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "417.154750", "FORMULA": "C22H26O8", "INCHI": "InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(24)10-13(8-6-2)18(19(20)25)21(26)29-4/h9-11,23-25H,5-8H2,1-4H3", "INCHIAUX": "CFXORXZRGPTGFD-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][O][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][O]", "SPLASH": "splash10-002f-0930000000-eb4781bbd74c09484979"}, "peaks": [[65.79064178466797, 429338.0625], [67.01885986328125, 857544.3125], [69.41690063476562, 413124.9375], [80.02674102783203, 729400.75], [93.03459167480469, 5162648.5], [96.71273040771484, 382032.15625], [101.96691131591797, 474355.9375], [106.04286193847656, 612975.25], [107.01399230957031, 2980924.0], [108.02178955078125, 750957.75], [109.02950286865234, 2832461.0], [119.05038452148438, 1037670.625], [121.0294189453125, 1008279.1875], [121.06571197509766, 1010575.25], [136.01634216308594, 2346839.5], [137.02452087402344, 1260848.0], [137.06076049804688, 1906321.375], [137.98248291015625, 391364.53125], [147.04541015625, 887192.75], [148.618896484375, 406080.84375], [149.06077575683594, 7942914.0], [150.0316162109375, 955800.625], [164.84698486328125, 382598.5], [165.05572509765625, 19964696.0], [175.0416259765625, 506400.9375], [193.05056762695312, 70064864.0], [194.0542755126953, 392548.125], [225.07676696777344, 45347660.0], [306.3543701171875, 418915.96875], [341.1386413574219, 1237188.375], [342.51654052734375, 461844.6875], [385.1282043457031, 4166933.0], [417.1545715332031, 9378011.0]], "ms2_explained_intensity": 0.9277}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/519 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Secalonic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "638.164", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718942", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "637.156189", "FORMULA": "C32H30O14", "INCHI": "InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3", "INCHIAUX": "NFZJAYYORNVZNI-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=Branch1][C][=O][C][=C][Branch2][=Branch1][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring2][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch2][Ring1][Branch1][C][Branch1][P][C][Branch1][=N][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=N][O][C][O][C][=Branch1][C][=O][O][C][O][O][C][Ring2][Ring2][C][Branch1][=Branch1][C][Ring2][Ring2][#Branch1][O][C][=Branch1][C][=O][O][C][O]", "SPLASH": "splash10-000i-0101009000-aecdd0870e028ad83227"}, "peaks": [[111.0454330444336, 50352.96875], [117.03427124023438, 31257.755859375], [117.09526824951172, 27506.1953125], [133.0299072265625, 32442.578125], [141.05487060546875, 28189.791015625], [169.03012084960938, 31235.16015625], [175.0404815673828, 29279.224609375], [187.04031372070312, 112557.5078125], [197.0254669189453, 59227.06640625], [198.03245544433594, 76381.328125], [199.04055786132812, 127594.0703125], [213.01986694335938, 75188.375], [217.05178833007812, 43985.1875], [225.01898193359375, 50057.39453125], [239.03546142578125, 31690.388671875], [248.04942321777344, 28530.59375], [251.03549194335938, 42106.5546875], [257.04864501953125, 31386.58203125], [305.0835266113281, 34338.6796875], [309.0782775878906, 31816.501953125], [331.0657043457031, 36634.9453125], [333.07830810546875, 131587.203125], [349.0709533691406, 136562.203125], [351.0880126953125, 68089.3203125], [365.10455322265625, 34216.28125], [367.0795593261719, 65729.828125], [377.0660400390625, 40671.95703125], [385.0956726074219, 28201.548828125], [393.0606994628906, 57357.640625], [399.52288818359375, 27962.04296875], [404.782958984375, 29765.578125], [409.0914001464844, 38203.20703125], [426.0914611816406, 33347.42578125], [427.1067199707031, 49556.94921875], [455.1090393066406, 40144.4609375], [467.11907958984375, 41152.46484375], [481.0878601074219, 40130.0], [483.104248046875, 62012.65234375], [501.11968994140625, 43583.734375], [511.099365234375, 30292.8671875], [527.0953369140625, 34015.19140625], [559.1339111328125, 39769.171875], [561.13720703125, 38589.6640625], [577.1365356445312, 97167.8984375], [619.1466674804688, 37294.234375], [637.1557006835938, 4833123.5], [638.1600341796875, 69511.0]], "ms2_explained_intensity": 0.2822}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/520 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Sekikaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "418.163", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718943", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "417.154543", "FORMULA": "C22H26O8", "INCHI": "InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)", "INCHIAUX": "CPHXGYQLOSNELY-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][O][C]", "SPLASH": "splash10-0a4i-0590000000-d73f1c9ad482995dc940"}, "peaks": [[56.18807601928711, 595579.875], [63.62455749511719, 549139.75], [75.2695541381836, 604726.4375], [94.73543548583984, 536847.9375], [106.27584075927734, 665189.875], [111.65995025634766, 593732.9375], [115.3824691772461, 628426.5], [122.03728485107422, 15219451.0], [131.58547973632812, 541557.875], [137.0244140625, 14787657.0], [138.03250122070312, 1770389.5], [147.1479949951172, 542156.75], [150.0686798095703, 15403250.0], [165.09222412109375, 9405794.0], [166.0636444091797, 16076108.0], [209.0819091796875, 95048768.0], [225.0768280029297, 28973050.0], [225.1057891845703, 853565.375], [263.72149658203125, 523122.90625], [417.155029296875, 8605214.0]], "ms2_explained_intensity": 0.9281}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/521 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Semivioxanthin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@@H]1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "274.084", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718944", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "273.076489", "FORMULA": "C15H14O5", "INCHI": "InChI=1S/C15H14O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-7,16-17H,3H2,1-2H3/t7-/m1/s1", "INCHIAUX": "BWNCKEBBYADFPQ-SSDOTTSWSA-N", "SELFIES": "[C][C@@H1][C][C][=C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=Branch2][Ring1][C][=C][Ring1][=Branch1][C][=Branch1][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][#C][O][O][O][C]", "SPLASH": "splash10-00di-0090000000-65f12d1842438a72ff49"}, "peaks": [[55.638240814208984, 717777.6875], [77.05647277832031, 599402.0625], [85.00692749023438, 576121.125], [92.95770263671875, 657144.5], [108.04320526123047, 554387.1875], [123.48978424072266, 591077.0], [150.95291137695312, 571253.25], [158.03741455078125, 2029046.625], [163.62936401367188, 606345.0625], [171.04510498046875, 891539.4375], [186.03184509277344, 975940.5625], [197.0243377685547, 2423840.25], [212.04779052734375, 1408800.875], [214.02764892578125, 5997743.5], [229.05081176757812, 888329.125], [230.05943298339844, 1652090.875], [258.05328369140625, 20595116.0], [273.07696533203125, 70922128.0], [290.5387268066406, 583783.6875]], "ms2_explained_intensity": 0.3304}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/523 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Skyrin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "538.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718946", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "537.082418", "FORMULA": "C30H18O10", "INCHI": "InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3", "INCHIAUX": "MQSXZQXHIJMNAF-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch2][Branch1][Branch1][C][=C][Branch2][Ring2][#C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][N][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][C][O][O]", "SPLASH": "splash10-000i-0000190000-ffe91180ff1d84cf6e75"}, "peaks": [[62.01204299926758, 126371.6171875], [159.04559326171875, 140379.359375], [175.04010009765625, 731396.5], [225.0550537109375, 144877.34375], [244.70118713378906, 154714.484375], [265.0505065917969, 180697.8125], [281.0442810058594, 297315.84375], [365.079345703125, 173153.609375], [377.0772705078125, 168642.75], [394.0841064453125, 196211.859375], [395.08966064453125, 189679.640625], [407.091552734375, 248311.21875], [411.0914306640625, 191111.796875], [422.0778503417969, 215346.875], [423.083984375, 163158.28125], [447.0887451171875, 215537.421875], [451.08154296875, 390111.625], [465.09765625, 216245.015625], [468.08258056640625, 166248.015625], [469.09161376953125, 1114066.375], [475.0830078125, 141417.984375], [491.0784912109375, 175908.75], [493.09295654296875, 898552.75], [509.0846252441406, 171614.65625], [520.0833129882812, 172016.359375], [537.0821533203125, 18316922.0], [538.0801391601562, 196409.421875]], "ms2_explained_intensity": 0.2562}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/524 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Sordidone", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)C)O)Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "240.019", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718947", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "239.011337", "FORMULA": "C11H9ClO4", "INCHI": "InChI=1S/C11H9ClO4/c1-4-3-6(13)7-9(14)5(2)10(15)8(12)11(7)16-4/h3,14-15H,1-2H3", "INCHIAUX": "OFIWISPGMYFUGQ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][O][Cl]", "SPLASH": "splash10-000i-1090000000-6fa6efac856008e100ed"}, "peaks": [[63.02399444580078, 3053416.75], [83.01390838623047, 35127056.0], [96.21121215820312, 1315472.125], [111.54903411865234, 1349022.75], [119.01397705078125, 3569151.5], [128.1501007080078, 1344670.875], [129.93966674804688, 1581544.625], [147.04541015625, 4232508.5], [168.10171508789062, 1377625.25], [175.0396270751953, 8033602.0], [203.03623962402344, 3492351.5], [239.0117645263672, 290443232.0], [240.01329040527344, 1670610.25]], "ms2_explained_intensity": 0.1613}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/525 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Sphaerophorin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2C)OC)O)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718948", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.175925", "FORMULA": "C23H28O7", "INCHI": "InChI=1S/C23H28O7/c1-4-5-6-7-8-9-15-11-17(13-19(25)21(15)22(26)27)30-23(28)20-14(2)10-16(29-3)12-18(20)24/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)", "INCHIAUX": "LNAYIVMXSQCRRC-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][C][C][=C][Branch2][Ring2][C][C][=Branch2][Ring1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][O][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0gc0-0090400000-75f2cbb6e4356d6cbf76"}, "peaks": [[62.513916015625, 71603.875], [63.02409744262695, 364167.21875], [81.03453826904297, 232844.890625], [91.01903533935547, 1096221.375], [98.31713104248047, 66645.2421875], [105.03469848632812, 245614.0], [106.04280090332031, 97246.234375], [122.0376968383789, 216262.421875], [128.13531494140625, 72311.3828125], [163.15025329589844, 172701.9375], [165.12884521484375, 647525.0], [186.14633178710938, 74327.8359375], [189.12942504882812, 531258.4375], [207.13909912109375, 1526514.125], [233.11851501464844, 9025921.0], [234.12098693847656, 87172.046875], [251.12916564941406, 9155364.0], [352.927734375, 89943.8828125], [415.1763610839844, 9270630.0]], "ms2_explained_intensity": 0.7055}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/526 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Squamatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "390.095", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718949", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "389.087348", "FORMULA": "C19H18O9", "INCHI": "InChI=1S/C19H18O9/c1-7-5-10(9(3)15(20)12(7)17(22)23)28-19(26)13-8(2)6-11(27-4)14(16(13)21)18(24)25/h5-6,20-21H,1-4H3,(H,22,23)(H,24,25)", "INCHIAUX": "WCWYEXBIRSSVGF-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][C][=Branch1][C][=O][O][O]", "SPLASH": "splash10-001i-0921000000-c1f04eaeeca264b2cca6"}, "peaks": [[50.800968170166016, 453800.84375], [50.8039436340332, 450703.90625], [55.01895523071289, 1065495.875], [59.42129898071289, 417907.34375], [81.03459930419922, 553874.3125], [93.07122039794922, 1855241.0], [98.36869049072266, 393248.4375], [109.04227447509766, 492266.21875], [110.67034149169922, 536766.375], [119.05042266845703, 15339893.0], [122.0376968383789, 2391252.75], [137.06092834472656, 9967599.0], [163.0401611328125, 22468442.0], [181.0507354736328, 63284032.0], [225.04055786132812, 29489764.0], [327.0902099609375, 606180.625], [345.09814453125, 1228016.375], [389.0877990722656, 11197906.0]], "ms2_explained_intensity": 0.914}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/527 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Stenosporic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)CCC)O)C(=O)", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "416.184", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718950", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "415.175424", "FORMULA": "C23H28O6", "INCHI": "InChI=1S/C23H28O6/c1-4-6-7-9-15-10-18(13-20(25)19(15)14-24)29-23(27)22-16(8-5-2)11-17(28-3)12-21(22)26/h10-14,25-26H,4-9H2,1-3H3", "INCHIAUX": "VEVPBBXNRICJOV-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][Ring2][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C][C][C][O][C][=O]", "SPLASH": "splash10-0600-0190400000-d362e611509eb27a4032"}, "peaks": [[63.02397537231445, 253469.8125], [69.99356079101562, 108049.4375], [81.03453826904297, 269265.15625], [83.5295181274414, 102141.8515625], [91.01881408691406, 1751256.125], [101.70581817626953, 136497.875], [105.03468322753906, 240227.609375], [134.03701782226562, 171072.578125], [135.11767578125, 341131.3125], [137.0972137451172, 970881.1875], [147.45437622070312, 99069.046875], [161.096923828125, 999089.0625], [174.24742126464844, 111005.328125], [179.10780334472656, 3586783.5], [205.08697509765625, 18411228.0], [206.09193420410156, 157811.0], [221.2889862060547, 108320.21875], [223.0974578857422, 28454042.0], [228.72161865234375, 117358.09375], [327.19573974609375, 366931.46875], [361.3251647949219, 109534.3203125], [415.1759338378906, 23153316.0], [416.1800842285156, 151428.5625]], "ms2_explained_intensity": 0.6962}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/528 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Stenosporonic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(CCC)C=C(OC)C=C2OC(C(CCCCC)=C(C(O)=O)C(O)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "414.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718951", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "413.159878", "FORMULA": "C23H26O7", "INCHI": "InChI=1S/C23H26O7/c1-4-6-7-9-15-20(22(25)26)16(24)12-18-21(15)29-17-11-14(28-3)10-13(8-5-2)19(17)23(27)30-18/h10-12,24H,4-9H2,1-3H3,(H,25,26)", "INCHIAUX": "WNDKPNQEXXGRHP-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring1][=N]", "SPLASH": "splash10-03di-0036900000-e4edd32172f1f87ebe45"}, "peaks": [[55.750205993652344, 483865.84375], [66.58165740966797, 547368.0], [67.57666778564453, 512558.59375], [72.01016998291016, 588695.0625], [77.11325073242188, 678463.4375], [89.03932189941406, 558978.6875], [133.10243225097656, 4388095.5], [160.6602020263672, 704355.0625], [210.03170776367188, 1470443.625], [215.07115173339844, 641257.75], [237.09304809570312, 1401894.5], [239.07183837890625, 6887429.0], [253.08706665039062, 1550128.25], [254.0951690673828, 1430821.0], [262.6956481933594, 550538.1875], [266.09747314453125, 912348.625], [267.1020812988281, 2733221.25], [301.1833801269531, 628361.0], [310.15740966796875, 7843071.0], [325.18072509765625, 13463233.0], [327.16094970703125, 5132067.0], [369.16876220703125, 5146360.5], [413.1600341796875, 48129224.0]], "ms2_explained_intensity": 0.5094}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/529 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Stictic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "386.064", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718952", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "385.055396", "FORMULA": "C18H12O9", "INCHI": "InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3", "INCHIAUX": "IEVVSJFLBYOUCJ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][N][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][O][C][=O][O]", "SPLASH": "splash10-000i-0297000000-2684fdac1a72d3eab398"}, "peaks": [[54.679176330566406, 926351.5], [55.019004821777344, 3189889.75], [102.72816467285156, 966051.0], [121.02931213378906, 2122827.75], [142.10324096679688, 874254.75], [149.023681640625, 1792220.25], [165.0567169189453, 1379477.125], [167.05032348632812, 1869023.75], [169.06724548339844, 1963701.875], [170.07440185546875, 1330287.75], [181.06521606445312, 1898437.75], [183.04449462890625, 2131928.75], [197.06094360351562, 9537161.0], [198.0689697265625, 1300902.375], [209.02525329589844, 2066377.5], [209.05995178222656, 5765107.5], [210.0693817138672, 3960538.75], [211.0406494140625, 4005870.0], [225.0556182861328, 10545131.0], [226.0634002685547, 4760318.5], [237.05572509765625, 2849467.75], [238.06333923339844, 5347279.5], [239.03524780273438, 1610096.125], [241.05001831054688, 911283.875], [241.08721923828125, 1513313.25], [242.02284240722656, 1055112.5], [243.06591796875, 1503781.75], [253.05194091796875, 3407091.75], [254.05870056152344, 11879420.0], [265.01434326171875, 2207838.25], [265.0493469238281, 1933080.375], [267.02960205078125, 17713976.0], [267.0628356933594, 1417738.625], [269.0819091796875, 1699933.25], [281.0447692871094, 1088569.0], [282.0535888671875, 13548176.0], [297.0768127441406, 14143020.0], [297.1208190917969, 1278224.75], [316.91015625, 986027.875], [329.05023193359375, 872264.25], [341.06597900390625, 24453534.0], [385.0560302734375, 64850244.0]], "ms2_explained_intensity": 0.5224}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/531 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subconfluentic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCCCC)=C(C(O)=O)C(OC)=C1)C2=C(CC(CCC)=O)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "472.21", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718953", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "471.202301", "FORMULA": "C26H32O8", "INCHI": "InChI=1S/C26H32O8/c1-5-7-8-10-16-12-20(15-22(33-4)24(16)25(29)30)34-26(31)23-17(11-18(27)9-6-2)13-19(32-3)14-21(23)28/h12-15,28H,5-11H2,1-4H3,(H,29,30)", "INCHIAUX": "HUMNATHSWIDFMN-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][N][O][C][=C][C][Branch1][=Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring1][S][C][=C][Branch1][=Branch2][C][C][Branch1][Ring2][C][C][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][O]", "SPLASH": "splash10-0aor-0790000000-6ec0d4737abc0da85b6d"}, "peaks": [[70.2686767578125, 168855.609375], [94.6993637084961, 160006.90625], [122.03739166259766, 5036727.5], [137.0612030029297, 269763.75], [150.06857299804688, 5769086.0], [161.0236358642578, 241862.046875], [165.09210205078125, 12765640.0], [189.0327606201172, 167430.09375], [189.09259033203125, 312432.4375], [209.0819091796875, 22084478.0], [212.05062866210938, 179180.359375], [227.108154296875, 440015.84375], [254.09339904785156, 283442.1875], [255.10398864746094, 291529.34375], [261.11346435546875, 1771863.75], [269.1185607910156, 240298.53125], [270.1264343261719, 1432106.625], [285.14971923828125, 2967742.0], [301.3350830078125, 189112.859375], [383.2229309082031, 1770627.875], [427.2113952636719, 380785.65625], [471.20245361328125, 905880.8125]], "ms2_explained_intensity": 0.9723}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/532 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subdidymic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(CCC)=C(C2=C(CCC)C=C(OC)C=C2O3)C3=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "342.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718954", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "341.138824", "FORMULA": "C20H22O5", "INCHI": "InChI=1S/C20H22O5/c1-4-6-11-8-12(24-3)9-15-17(11)19-13(7-5-2)18(20(22)23)14(21)10-16(19)25-15/h8-10,21H,4-7H2,1-3H3,(H,22,23)", "INCHIAUX": "KAACJAMYBYVFGW-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring2][C][C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C][Ring1][C][=C][Ring2][Ring1][Branch2]", "SPLASH": "splash10-000x-0098000000-b6c72cc0e8a9957a1359"}, "peaks": [[104.560546875, 1399728.75], [160.03280639648438, 1677101.25], [197.06044006347656, 2706405.5], [211.07655334472656, 3348714.75], [212.047607421875, 4905633.5], [223.03955078125, 1730770.0], [225.0557861328125, 4376220.5], [225.09164428710938, 3524154.75], [226.0636444091797, 2147921.5], [238.06361389160156, 58976344.0], [239.0716094970703, 12614370.0], [252.07882690429688, 3264637.75], [253.0857696533203, 3114471.0], [254.09466552734375, 5120177.5], [267.1039733886719, 1668395.0], [282.1260070800781, 154403424.0], [297.1114196777344, 1125519.625], [297.1495666503906, 37106848.0], [341.1388244628906, 275948640.0]], "ms2_explained_intensity": 0.5211}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/533 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subdivaricatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(CCC)=C(C(O)=O)C(O)=C1)C2=C(C)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "360.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718955", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "359.112664", "FORMULA": "C19H20O7", "INCHI": "InChI=1S/C19H20O7/c1-4-5-11-7-13(9-15(21)17(11)18(22)23)26-19(24)16-10(2)6-12(25-3)8-14(16)20/h6-9,20-21H,4-5H2,1-3H3,(H,22,23)", "INCHIAUX": "OIZOQTMCUWNJTD-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][Ring1][=N][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O]", "SPLASH": "splash10-054k-0902000000-9a572549063f7d4cae2e"}, "peaks": [[52.5131721496582, 1358244.625], [57.05286407470703, 1297932.0], [61.469852447509766, 1239071.625], [81.0346908569336, 3999927.25], [91.01898193359375, 22072916.0], [106.9096450805664, 1475412.75], [107.05098724365234, 2001903.75], [107.0865707397461, 7728061.5], [109.06592559814453, 11051811.0], [120.75192260742188, 1360606.875], [122.03692626953125, 2559245.0], [131.05078125, 1512310.125], [133.06591796875, 16510692.0], [151.07656860351562, 34113140.0], [164.3450469970703, 1242116.0], [177.04046630859375, 1979311.75], [177.05580139160156, 99625648.0], [195.0663299560547, 163062688.0], [359.1133728027344, 95208720.0]], "ms2_explained_intensity": 0.7802}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/534 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Sublobaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CC)OC)O)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "428.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718956", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "427.138716", "FORMULA": "C23H24O8", "INCHI": "InChI=1S/C23H24O8/c1-4-6-7-8-13-19(22(26)27)16(25)11-18-21(13)30-17-10-12(29-3)9-14(15(24)5-2)20(17)23(28)31-18/h9-11,25H,4-8H2,1-3H3,(H,26,27)", "INCHIAUX": "CJICVZBHNINYQF-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][Branch2][C][=Branch2][Ring2][Ring1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=Branch1][C][=O][C][C][O][C][O][C][=Branch1][C][=O][O]", "SPLASH": "splash10-004i-0043900000-98423aa967d4ae4f79b4"}, "peaks": [[56.6566276550293, 596208.75], [58.78018569946289, 603151.0], [73.26371765136719, 652906.0], [88.48688507080078, 637781.75], [98.98887634277344, 681288.625], [105.43395233154297, 596910.4375], [133.10244750976562, 1676676.875], [143.3218994140625, 706222.625], [147.04501342773438, 627135.5], [172.4367218017578, 647055.375], [182.03814697265625, 670771.0], [183.04486083984375, 1440391.625], [191.0354461669922, 737316.375], [196.0169219970703, 3776129.5], [210.03233337402344, 1842074.125], [211.0390625, 627261.75], [224.04843139648438, 925834.5625], [225.05674743652344, 2553994.0], [226.0242462158203, 679675.0], [229.0503692626953, 1471820.375], [237.05599975585938, 1627728.625], [239.07241821289062, 1410033.125], [240.11669921875, 724674.625], [241.04957580566406, 959188.5625], [249.7655029296875, 610308.4375], [253.05075073242188, 20431034.0], [253.07904052734375, 832248.625], [255.03060913085938, 2607910.75], [265.0498962402344, 802021.3125], [267.0672912597656, 4354084.5], [267.0974426269531, 886429.0625], [268.0751037597656, 4461241.5], [273.0743103027344, 629599.75], [280.0765686035156, 1132062.0], [281.0819396972656, 2826830.25], [281.11639404296875, 814583.0625], [282.0890197753906, 1238451.0], [283.0612487792969, 700306.5], [295.0970458984375, 879863.875], [315.1611328125, 842752.875], [324.1365661621094, 13272257.0], [339.1595458984375, 19400844.0], [341.138671875, 5177676.5], [383.14996337890625, 8993932.0], [427.1394958496094, 109444704.0], [428.14605712890625, 717228.5625]], "ms2_explained_intensity": 0.481}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/535 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Submerochlorophaeic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(O)C=C(CCC)C(C(O)=O)=C1O)C2=C(CCC)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "418.163", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718957", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "417.154378", "FORMULA": "C22H26O8", "INCHI": "InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-16(29-4)17(12)22(27)30-20-15(23)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)", "INCHIAUX": "FJXSGDWNOHLRRX-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][Ring2][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][=N][O][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][C]", "SPLASH": "splash10-014i-0910800000-7871e4f5bf64a325ae97"}, "peaks": [[59.138328552246094, 1454586.25], [76.23804473876953, 1474036.625], [78.13468170166016, 1436714.875], [80.54178619384766, 1566394.375], [82.54361724853516, 1723010.875], [89.9238510131836, 1510563.0], [93.0343017578125, 7294243.5], [107.0145034790039, 1972806.875], [121.06568908691406, 2365187.75], [137.0244140625, 15612225.0], [138.03231811523438, 50031556.0], [149.0612030029297, 5352999.0], [149.09445190429688, 1739760.375], [166.06362915039062, 25572112.0], [167.07139587402344, 143980640.0], [179.10743713378906, 4244474.5], [181.08729553222656, 13949566.0], [193.05088806152344, 4647118.0], [210.05337524414062, 14972242.0], [211.06097412109375, 9185812.0], [225.36703491210938, 1471683.5], [282.1239929199219, 1780888.75], [292.7308349609375, 1365405.5], [297.1521301269531, 1777211.125], [341.1392822265625, 4799200.5], [373.1667175292969, 3961507.75], [399.14111328125, 2119424.5], [417.1551513671875, 246805008.0], [418.1598205566406, 4672181.5]], "ms2_explained_intensity": 0.5418}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/537 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subnotatic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C1C2=C(C)C=C(OC)C=C2OC(C(C)=C(C(O)=O)C(O)=C3)=C3O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "330.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718959", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "329.066327", "FORMULA": "C17H14O7", "INCHI": "InChI=1S/C17H14O7/c1-7-4-9(22-3)5-11-13(7)17(21)24-12-6-10(18)14(16(19)20)8(2)15(12)23-11/h4-6,18H,1-3H3,(H,19,20)", "INCHIAUX": "PMSOEIDIENNTHR-UHFFFAOYSA-N", "SELFIES": "[O][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C][Branch2][Ring1][C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][O][=C][=C][Ring1][C][O][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-004i-0196000000-5c195fa25a84df0fa0fd"}, "peaks": [[50.1013069152832, 1260082.25], [72.86417388916016, 1292260.5], [76.39146423339844, 1216053.75], [84.77898406982422, 1377887.25], [91.71437072753906, 1359916.25], [121.58917236328125, 1272548.75], [131.0326385498047, 1323286.375], [172.05296325683594, 3271990.0], [183.04566955566406, 12334271.0], [187.04080200195312, 3220041.5], [197.06056213378906, 7482909.0], [200.04783630371094, 2404267.0], [211.0402374267578, 33568024.0], [217.08689880371094, 1895137.125], [225.05621337890625, 3439205.75], [226.06385803222656, 36065576.0], [228.04173278808594, 3334675.0], [241.08740234375, 35700884.0], [243.06661987304688, 12241302.0], [258.4306335449219, 1578974.5], [285.0768127441406, 11563976.0], [329.06689453125, 96331880.0]], "ms2_explained_intensity": 0.6088}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/538 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subpaludosic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(O)C=C(CCC)C(C(O)=O)=C1O)C2=C(CCC)C=C(O)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "404.147", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718960", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "403.139198", "FORMULA": "C21H24O8", "INCHI": "InChI=1S/C21H24O8/c1-4-6-11-8-13(22)10-15(28-3)16(11)21(27)29-19-14(23)9-12(7-5-2)17(18(19)24)20(25)26/h8-10,22-24H,4-7H2,1-3H3,(H,25,26)", "INCHIAUX": "QCYWFLSSYDZMGC-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][Ring2][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][=N][O][C][=C][Branch1][Ring2][C][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][C]", "SPLASH": "splash10-03di-0690000000-361b99a9bd0ec5c8a18d"}, "peaks": [[80.02665710449219, 1065214.875], [93.03459167480469, 3402402.25], [107.01376342773438, 1743628.75], [109.0293197631836, 1788427.75], [119.05094909667969, 1217340.75], [121.02979278564453, 1184973.875], [121.06590270996094, 1959987.125], [124.01639556884766, 1532792.75], [128.3045654296875, 780016.375], [136.016845703125, 1983823.25], [137.0247802734375, 2053761.375], [137.06155395507812, 1993408.375], [138.03237915039062, 25381626.0], [149.06114196777344, 9612639.0], [150.0684814453125, 821251.125], [165.05581665039062, 18040136.0], [167.07125854492188, 14373285.0], [177.7476043701172, 764166.125], [192.38734436035156, 882427.0], [193.05064392089844, 35788588.0], [211.06121826171875, 164343504.0], [270.0417175292969, 758734.625], [306.1521301269531, 837647.5], [315.1133117675781, 866827.8125], [403.13848876953125, 1828373.25], [412.6283264160156, 768043.5625], [412.86212158203125, 835866.5625]], "ms2_explained_intensity": 0.9719}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/539 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subpicrolichenic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(O)=O)C(CCCCC)=C2C(OC(C23C(CCC)=CC(C=C3OC)=O)=O)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "414.168", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718961", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "413.160037", "FORMULA": "C23H26O7", "INCHI": "InChI=1S/C23H26O7/c1-4-6-7-9-15-19(21(26)27)16(25)12-17-20(15)23(22(28)30-17)13(8-5-2)10-14(24)11-18(23)29-3/h10-12,25H,4-9H2,1-3H3,(H,26,27)", "INCHIAUX": "YKIVLKOVDRIXKW-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][C][Branch2][Ring1][O][O][C][Branch2][Ring1][Branch1][C][Ring1][Branch1][C][Branch1][Ring2][C][C][C][=C][C][Branch1][#Branch1][C][=C][Ring1][=Branch2][O][C][=O][=O][=C][Ring2][Ring1][=N]", "SPLASH": "splash10-03di-0025900000-43e00d1d20430ba3f674"}, "peaks": [[78.3505859375, 241711.828125], [91.30247497558594, 224482.453125], [120.08513641357422, 246246.1875], [168.9143829345703, 213994.515625], [182.03826904296875, 423244.65625], [185.02511596679688, 433988.34375], [196.05308532714844, 281400.0625], [198.03298950195312, 313297.875], [199.30160522460938, 211426.65625], [210.03341674804688, 364502.40625], [211.03897094726562, 267836.875], [211.07704162597656, 500784.5], [224.04824829101562, 707054.5], [225.05638122558594, 346662.71875], [226.06455993652344, 285683.625], [227.0715789794922, 535622.1875], [235.10704040527344, 229006.71875], [238.0644073486328, 1478311.625], [239.0722198486328, 1517195.5], [241.08953857421875, 325782.125], [242.094482421875, 465162.71875], [253.12423706054688, 342073.8125], [254.09664916992188, 510050.0], [268.1139221191406, 231302.515625], [281.1185302734375, 406328.75], [283.0961608886719, 224300.4375], [301.18170166015625, 354934.9375], [310.1578369140625, 3872709.5], [311.1668701171875, 271525.9375], [325.18109130859375, 563719.9375], [354.1453552246094, 681699.1875], [369.1704406738281, 12082473.0], [413.16015625, 28943190.0]], "ms2_explained_intensity": 0.4687}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/540 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subpsoromic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=CC(=CC(=C3O2)C(=O)O)OC)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "344.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718962", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "343.045431", "FORMULA": "C17H12O8", "INCHI": "InChI=1S/C17H12O8/c1-7-3-11(19)10(6-18)15-13(7)17(22)24-12-5-8(23-2)4-9(16(20)21)14(12)25-15/h3-6,19H,1-2H3,(H,20,21)", "INCHIAUX": "SYHVWKKTKCTSSQ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch2][Ring1][S][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][N][C][=Branch1][C][=O][O][O][C][C][=O][O]", "SPLASH": "splash10-014i-1189000000-b5f873c0d7387d69c1b7"}, "peaks": [[68.99823760986328, 1438632.25], [83.01422882080078, 121811.953125], [106.00724029541016, 48003.63671875], [107.57392883300781, 42885.8125], [121.02989196777344, 157596.875], [154.0443878173828, 54723.44921875], [156.0603485107422, 49042.203125], [158.03762817382812, 137920.375], [166.04222106933594, 76417.09375], [169.02821350097656, 46232.90234375], [170.03683471679688, 93287.9453125], [181.06854248046875, 47342.28125], [182.0379638671875, 165567.015625], [183.04534912109375, 214181.140625], [184.053466796875, 104055.5625], [185.02536010742188, 71225.1640625], [185.88027954101562, 47283.04296875], [186.0331573486328, 187057.765625], [197.0238037109375, 47857.296875], [200.04869079589844, 56644.53515625], [210.03286743164062, 61008.61328125], [211.0406036376953, 211276.109375], [212.04782104492188, 487985.03125], [214.0273895263672, 2676019.25], [222.0325164794922, 69442.40625], [227.03599548339844, 97614.9609375], [227.0721893310547, 87537.828125], [229.0508270263672, 1014541.3125], [231.06591796875, 61638.25], [237.0561065673828, 186167.09375], [240.04310607910156, 1032347.0625], [240.07272338867188, 89775.234375], [255.0659942626953, 417746.25], [256.03875732421875, 94939.25], [259.0626525878906, 87735.3203125], [271.0619812011719, 215759.359375], [284.03228759765625, 68484.53125], [299.0561218261719, 652636.25], [317.06689453125, 6538541.0], [328.0578308105469, 175114.359375], [343.041259765625, 1462347.5], [343.0834045410156, 299199.25]], "ms2_explained_intensity": 0.5411}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/541 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subsekikaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=C(OC)C=C(CCC)C(C(O)=O)=C1O)C2=C(C)C=C(OC)C=C2O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "390.132", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718963", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "389.123280", "FORMULA": "C20H22O8", "INCHI": "InChI=1S/C20H22O8/c1-5-6-11-8-14(27-4)18(17(22)16(11)19(23)24)28-20(25)15-10(2)7-12(26-3)9-13(15)21/h7-9,21-22H,5-6H2,1-4H3,(H,23,24)", "INCHIAUX": "DRVCSLADCFHGDC-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring2][C][C][C][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][=C][O][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O]", "SPLASH": "splash10-0089-0910000000-960030a23a551334671a"}, "peaks": [[62.72793960571289, 1036303.4375], [67.89861297607422, 1087223.25], [71.6536865234375, 1008053.4375], [85.435546875, 960165.0], [90.33075714111328, 1048869.75], [109.02996063232422, 1824958.125], [111.65338897705078, 1080394.625], [117.94088745117188, 1012560.625], [122.0374526977539, 86063584.0], [137.0245361328125, 36280232.0], [137.06082153320312, 26021814.0], [138.0328826904297, 4879911.5], [166.06375122070312, 40768368.0], [181.05075073242188, 170852208.0], [225.07699584960938, 57307288.0], [250.26138305664062, 1151942.25], [286.13616943359375, 1049433.25], [389.124755859375, 13040493.0]], "ms2_explained_intensity": 0.9497}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/542 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subsphaeric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=CC(OC)=CC(C)=C1C(OC2=CC(O)=C(C(O)=O)C(CCCCC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "388.152", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718964", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "387.143983", "FORMULA": "C21H24O7", "INCHI": "InChI=1S/C21H24O7/c1-4-5-6-7-13-9-15(11-17(23)19(13)20(24)25)28-21(26)18-12(2)8-14(27-3)10-16(18)22/h8-11,22-23H,4-7H2,1-3H3,(H,24,25)", "INCHIAUX": "RNPRBFCBYMVJFH-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][=Branch1][C][C][C][C][C][=C][Ring1][#C][=O]", "SPLASH": "splash10-05g0-0293000000-a85e5dc2b45dd2305e75"}, "peaks": [[63.02396774291992, 624927.375], [78.02946472167969, 424034.65625], [81.03478240966797, 1186958.375], [91.01897430419922, 7036663.0], [99.8392562866211, 380506.53125], [105.03474426269531, 1250342.875], [115.07677459716797, 448299.21875], [122.03746032714844, 823420.3125], [133.10218811035156, 509797.90625], [135.08168029785156, 455476.75], [135.1180419921875, 1870949.875], [137.09706115722656, 3825921.75], [161.09698486328125, 3158100.0], [179.10787963867188, 11072012.0], [205.0869903564453, 40646964.0], [223.09754943847656, 56755536.0], [224.10012817382812, 466717.375], [231.4059295654297, 459899.59375], [302.1895751953125, 396278.46875], [387.1444091796875, 36771212.0]], "ms2_explained_intensity": 0.7692}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/543 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Subvirensic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)C=O)O", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "344.053", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718965", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "345.060413", "FORMULA": "C17H12O8", "INCHI": "InChI=1S/C17H12O8/c1-6-3-9(19)8(5-18)15-12(6)17(23)24-11-4-10(20)13(16(21)22)7(2)14(11)25-15/h3-5,19-20H,1-2H3,(H,21,22)", "INCHIAUX": "IWEKVPNPKFDCHP-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][#Branch2][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][C][=O][O]", "SPLASH": "splash10-002r-1397000000-35ad64932a8cafb47ac2"}, "peaks": [[51.69723129272461, 5567.9296875], [74.51020050048828, 5978.169921875], [80.05245971679688, 5303.23828125], [91.05493927001953, 6931.00537109375], [103.31237030029297, 5562.8974609375], [115.05357360839844, 7552.5615234375], [117.07029724121094, 7899.25537109375], [128.06161499023438, 7012.26025390625], [128.85977172851562, 5535.74462890625], [131.04885864257812, 40104.69140625], [141.06932067871094, 6222.14013671875], [226.21774291992188, 6479.50244140625], [231.06564331054688, 22354.55078125], [259.0605773925781, 12467.6376953125], [285.0394287109375, 164756.21875], [301.0706481933594, 7347.3310546875], [309.03955078125, 6513.54541015625], [327.04986572265625, 87087.1796875], [345.05950927734375, 70789.9765625]], "ms2_explained_intensity": 0.7815}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/544 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Succinprotocetraric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)CCC(=O)O)O)C(=O)O)C)C=O)", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "474.08", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718966", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "473.071787", "FORMULA": "C22H18O11", "INCHI": "InChI=1S/C22H18O11/c1-9-3-4-11(7-23)19-15(9)22(30)33-20-12(8-31-14(26)6-5-13(24)25)17(27)16(21(28)29)10(2)18(20)32-19/h3-4,7,27H,5-6,8H2,1-2H3,(H,24,25)(H,28,29)", "INCHIAUX": "JEUJHLFNLSYTPG-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch2][Ring1][=C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][O][C][C][=O]", "SPLASH": "splash10-0bt9-1119000000-e5ffaa50b8b435024a90"}, "peaks": [[68.99824523925781, 11814274.0], [69.00321197509766, 595008.0625], [73.02951049804688, 5224664.5], [99.00907897949219, 531846.0625], [117.01942443847656, 9543190.0], [135.04452514648438, 626425.9375], [149.02499389648438, 488614.5], [175.04075622558594, 501217.46875], [185.06019592285156, 572150.0], [198.40286254882812, 430928.25], [199.04037475585938, 1046058.5625], [215.0711212158203, 514178.53125], [228.6708984375, 436345.3125], [237.05577087402344, 727923.4375], [239.0703125, 2314796.75], [241.0518035888672, 1133119.375], [255.0695037841797, 731008.3125], [267.0663146972656, 1426691.875], [283.0607604980469, 2186397.75], [311.0560302734375, 37403816.0], [318.9550476074219, 448633.03125], [337.0359191894531, 1152631.125], [355.04541015625, 44202628.0], [417.5597229003906, 441986.0], [451.71514892578125, 447011.6875], [473.07354736328125, 1550812.875]], "ms2_explained_intensity": 0.9598}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/546 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Superconfluentic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC1=C(C(CC(CCCCCCC)=O)=CC(OC)=C1)C(OC2=CC(CCCCCCC)=C(C(O)=O)C(OC)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "556.304", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718967", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "555.295813", "FORMULA": "C32H44O8", "INCHI": "InChI=1S/C32H44O8/c1-5-7-9-11-13-15-22-18-26(21-28(39-4)30(22)31(35)36)40-32(37)29-23(19-25(38-3)20-27(29)34)17-24(33)16-14-12-10-8-6-2/h18-21,34H,5-17H2,1-4H3,(H,35,36)", "INCHIAUX": "ZKQNBEDWPKPOPM-UHFFFAOYSA-N", "SELFIES": "[O][C][=C][Branch2][Ring1][#Branch2][C][Branch1][=N][C][C][Branch1][Branch2][C][C][C][C][C][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][Branch2][Ring1][#C][O][C][=C][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][=O]", "SPLASH": "splash10-01b9-0191000000-6bda463ada571d9184a5"}, "peaks": [[60.15155792236328, 17622.021484375], [60.75182342529297, 17028.478515625], [75.63195037841797, 16174.478515625], [122.0374755859375, 610133.5], [123.26478576660156, 23066.447265625], [135.04547119140625, 92880.2578125], [136.05368041992188, 42050.75390625], [137.06117248535156, 51513.37109375], [149.06129455566406, 48853.640625], [163.07626342773438, 36211.86328125], [177.092529296875, 46680.76953125], [206.13174438476562, 106588.515625], [221.15476989746094, 1760515.5], [257.1190490722656, 28841.919921875], [265.1445007324219, 2284091.25], [289.1441345214844, 152768.828125], [326.1889343261719, 164319.140625], [341.21197509765625, 348693.25], [361.8245544433594, 19975.361328125], [387.2013244628906, 17601.30859375], [451.28704833984375, 28041.501953125], [467.3169250488281, 241763.859375], [511.3069763183594, 47304.6484375], [555.2965087890625, 183244.234375]], "ms2_explained_intensity": 0.9566}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/548 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Superplanaic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(OC1=CC(OC)=C(C(O)=O)C(CCCCCCC)=C1)C2=C(CCCCCCC)C=C(OC)C=C2OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "528.309", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718968", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "527.300975", "FORMULA": "C31H44O7", "INCHI": "InChI=1S/C31H44O7/c1-6-8-10-12-14-16-22-19-25(21-26(36-4)28(22)30(32)33)38-31(34)29-23(17-15-13-11-9-7-2)18-24(35-3)20-27(29)37-5/h18-21H,6-17H2,1-5H3,(H,32,33)", "INCHIAUX": "UCZZINGHCHPMGN-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][#C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Branch2][C][C][C][C][C][C][C][=C][Ring2][Ring1][C][C][=C][Branch1][Branch2][C][C][C][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][O][C]", "SPLASH": "splash10-00fr-0292450000-e47d0e199b52c6cdc275"}, "peaks": [[96.53479766845703, 12894.853515625], [103.31926727294922, 13109.7724609375], [106.0425033569336, 45893.265625], [106.1833724975586, 15098.3017578125], [110.53401947021484, 13518.7509765625], [117.96067810058594, 14665.5478515625], [121.02970886230469, 58624.17578125], [122.03736114501953, 274043.75], [122.04765319824219, 25632.904296875], [131.92137145996094, 13465.28515625], [135.0452880859375, 40897.22265625], [136.0528564453125, 76247.7890625], [149.06129455566406, 17941.20703125], [151.07643127441406, 20616.431640625], [168.78543090820312, 13126.7705078125], [177.29615783691406, 16173.1591796875], [191.14297485351562, 13781.0302734375], [203.14430236816406, 28174.49609375], [205.16036987304688, 70778.4609375], [206.13209533691406, 21580.05859375], [219.13983154296875, 15947.37890625], [221.1547393798828, 1723636.125], [224.0491943359375, 19708.9140625], [233.15406799316406, 15066.4482421875], [234.43255615234375, 13997.2587890625], [235.17047119140625, 41352.6484375], [237.05555725097656, 36357.17578125], [250.23361206054688, 15688.7041015625], [264.08282470703125, 16498.611328125], [279.0653381347656, 99987.6640625], [279.159423828125, 93768.7578125], [309.1487731933594, 32558.09375], [322.15753173828125, 33648.390625], [335.16546630859375, 18673.134765625], [352.1692199707031, 78334.140625], [365.1759033203125, 200460.859375], [367.1903991699219, 117121.0546875], [391.2618103027344, 23198.3046875], [399.215576171875, 24551.59375], [405.2782287597656, 16350.5185546875], [407.2640686035156, 16150.619140625], [421.2812805175781, 119764.8203125], [423.28924560546875, 24335.33984375], [435.2547302246094, 36157.046875], [436.2605285644531, 22046.857421875], [437.2686462402344, 26266.23046875], [451.2851257324219, 632612.5625], [455.3160400390625, 53245.29296875], [483.3110656738281, 144405.140625], [527.3012084960938, 1448089.875]], "ms2_explained_intensity": 0.7037}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/549 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Teloschistin [Fallacinol]", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "300.063", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718969", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "301.070527", "FORMULA": "C16H12O6", "INCHI": "InChI=1S/C16H12O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-5,17-19H,6H2,1H3", "INCHIAUX": "WJXSYUJKJSOJOG-UHFFFAOYSA-N", "SELFIES": "[C][O][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][C][O]", "SPLASH": "splash10-0udi-0149000000-ec1774186d465d3dedc6"}, "peaks": [[76.03846740722656, 86505.5546875], [95.04916381835938, 260946.890625], [105.04499816894531, 150570.21875], [121.02849578857422, 147133.21875], [128.06198120117188, 309019.78125], [139.0545654296875, 316526.71875], [140.0618133544922, 139849.71875], [141.06968688964844, 201267.90625], [151.0386199951172, 178212.90625], [151.05345153808594, 98891.765625], [155.04946899414062, 153594.875], [156.0566864013672, 315149.9375], [163.60385131835938, 78515.890625], [167.04913330078125, 185895.015625], [168.05746459960938, 345732.46875], [169.06459045410156, 153150.953125], [171.08033752441406, 392488.25], [183.04405212402344, 202550.765625], [184.05213928222656, 685429.875], [194.0367431640625, 199371.296875], [196.05059814453125, 100756.390625], [197.05931091308594, 249480.4375], [199.07586669921875, 318675.9375], [209.05885314941406, 111572.1484375], [211.0389404296875, 206405.390625], [212.04627990722656, 453537.96875], [222.03089904785156, 146340.875], [225.05374145507812, 119780.3359375], [227.0705108642578, 734474.625], [228.04226684570312, 175180.8125], [229.04971313476562, 229717.671875], [239.03297424316406, 112618.03125], [240.04251098632812, 197117.109375], [255.06521606445312, 4640305.0], [256.0373840332031, 86592.3359375], [258.0531311035156, 200179.765625], [271.05999755859375, 2796579.25], [283.02093505859375, 135845.609375], [283.06036376953125, 3000146.75], [301.0706787109375, 27898496.0], [302.07025146484375, 96155.2421875], [324.0867919921875, 168876.5]], "ms2_explained_intensity": 0.3912}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/550 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Teloschistin acetate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C(C=C1C(C2=CC(OC)=CC(O)=C32)=O)COC(C)=O)=C1C3=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "342.074", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718970", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "341.066132", "FORMULA": "C18H14O7", "INCHI": "InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-15(13(20)4-9)18(23)16-12(17(11)22)5-10(24-2)6-14(16)21/h3-6,20-21H,7H2,1-2H3", "INCHIAUX": "OSJXDCLZHHMLNT-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Ring2][C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][S][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][=O][C][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][C][C][Ring1][=Branch2][=O]", "SPLASH": "splash10-0006-0129000000-8be097165dcf11723063"}, "peaks": [[59.01383590698242, 227929.40625], [80.83187866210938, 8371.7509765625], [96.96752166748047, 7722.93115234375], [103.84738159179688, 7814.70947265625], [103.85609436035156, 11146.322265625], [111.76264953613281, 8577.3671875], [119.05033111572266, 21701.71875], [129.65370178222656, 7856.1982421875], [153.43492126464844, 7346.31591796875], [172.26882934570312, 7468.74072265625], [182.03729248046875, 9481.7783203125], [183.01181030273438, 31857.353515625], [184.01559448242188, 29247.51953125], [185.00741577148438, 99518.21875], [199.0244140625, 14041.4677734375], [210.0322723388672, 153738.234375], [211.04071044921875, 20420.771484375], [238.028564453125, 37912.05859375], [239.03533935546875, 79951.3359375], [253.05052185058594, 26083.376953125], [266.0238037109375, 38305.5234375], [275.3355712890625, 7728.89208984375], [281.0450134277344, 11126.05859375], [282.0537109375, 35008.1640625], [297.0386047363281, 13940.4453125], [298.04833984375, 217853.78125], [326.0446472167969, 17019.119140625], [340.2034912109375, 97229.375], [341.0662536621094, 1546079.625], [341.1991271972656, 572163.3125], [342.07452392578125, 12181.4580078125]], "ms2_explained_intensity": 0.311}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/552 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Thamnolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "420.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718971", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "419.061071", "FORMULA": "C19H16O11", "INCHI": "InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27)", "INCHIAUX": "RNCJCRJLNVRWJX-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring2][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][C][=O][O][O][C][=Branch1][C][=O][O][O][C]", "SPLASH": "splash10-03di-1890100000-eb699f57c358b35b81c7"}, "peaks": [[75.75308990478516, 733799.8125], [77.03990173339844, 1080793.5], [79.00303649902344, 642309.6875], [81.03459930419922, 6060608.0], [93.03483581542969, 778219.8125], [108.21720886230469, 587187.75], [109.02961730957031, 1445363.75], [111.0457763671875, 620827.5625], [121.02952575683594, 8907942.0], [137.0243377685547, 5086687.5], [149.0244903564453, 6217907.5], [155.0350341796875, 9182215.0], [165.01913452148438, 4269249.0], [167.03578186035156, 615729.0625], [177.35122680664062, 595723.3125], [192.99192810058594, 1071058.375], [192.99781799316406, 768236.5625], [193.01431274414062, 35928504.0], [211.0248260498047, 77527752.0], [225.04029846191406, 1210788.625], [227.31227111816406, 595719.125], [332.6343994140625, 613503.1875], [419.0625, 10733698.0]], "ms2_explained_intensity": 0.9209}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/553 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Thelophoric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C=C12)=C(C=C1OC3=C2C(C(OC4=C5C=C(O)C(O)=C4)=C5C3=O)=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "352.022", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718972", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "351.014169", "FORMULA": "C18H8O8", "INCHI": "InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H", "INCHIAUX": "PDICCECAPKBDBB-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch1][Ring1][C][=C][=C][Branch2][Ring2][Branch2][C][=C][Ring1][Ring2][O][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch2][C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][Branch2][C][Ring1][#C][=O][=O][O]", "SPLASH": "splash10-0udi-0009000000-7d9870c9555f9756d3a0"}, "peaks": [[65.7294921875, 12191.5703125], [147.0093231201172, 13396.3876953125], [183.0455322265625, 18153.822265625], [197.02381896972656, 13127.41015625], [210.03216552734375, 13219.154296875], [211.0398406982422, 27853.615234375], [221.0242919921875, 17602.583984375], [223.04026794433594, 15555.1640625], [238.0270538330078, 14922.302734375], [251.03341674804688, 13666.265625], [266.02410888671875, 15543.458984375], [295.02569580078125, 13987.712890625], [322.0115051269531, 13326.857421875], [350.0056457519531, 24144.1875], [351.01409912109375, 2737301.0], [352.0178527832031, 15066.783203125]], "ms2_explained_intensity": 0.072}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/554 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Thiomelin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C2C(=C1OC)OC3=C(C=C(C(=C3C2=O)O)Cl)Cl)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "339.991", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718973", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "338.982910", "FORMULA": "C15H10Cl2O5", "INCHI": "InChI=1S/C15H10Cl2O5/c1-5-3-8(18)9-12(20)10-11(19)6(16)4-7(17)14(10)22-15(9)13(5)21-2/h3-4,18-19H,1-2H3", "INCHIAUX": "FCFXMZVGVGXWPY-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][=C][Branch1][P][C][=C][Branch1][N][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][=N][=O][O][Cl][Cl][O]", "SPLASH": "splash10-000i-0309000000-7fbf8df12b3a35cbf349"}, "peaks": [[79.63347625732422, 42738.46484375], [79.95738983154297, 129858.71875], [102.68193054199219, 50465.015625], [112.85783386230469, 42896.09765625], [119.05030822753906, 302119.3125], [149.3806915283203, 52369.046875], [168.02174377441406, 163117.015625], [170.0047149658203, 58062.61328125], [180.9892120361328, 46592.21484375], [183.01217651367188, 3145285.75], [184.019287109375, 78024.9453125], [196.01681518554688, 142516.96875], [197.0279541015625, 675875.375], [230.9857177734375, 52706.64453125], [231.994140625, 118588.3203125], [236.765380859375, 48745.65625], [239.0760955810547, 53172.85546875], [259.9885559082031, 168496.453125], [287.98382568359375, 47029.578125], [323.9598083496094, 2073965.875], [338.983154296875, 2270557.25], [339.1995544433594, 7690911.0]], "ms2_explained_intensity": 0.1785}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/555 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"Thiophanic acid or 2,4,5,7-Tetrachloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(Cl)C(O)=C(Cl)C(O)=C3C2=O)=C(Cl)C(O)=C1Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "393.897", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718974", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "392.889038", "FORMULA": "C14H6Cl4O5", "INCHI": "InChI=1S/C14H6Cl4O5/c1-2-3-9(19)4-10(20)6(16)12(22)8(18)14(4)23-13(3)7(17)11(21)5(2)15/h20-22H,1H3", "INCHIAUX": "MYBIAUJNAXMGTF-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][#Branch2][C][Ring1][=C][=O][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Cl]", "SPLASH": "splash10-0006-0009000000-67f50690a5c87c800dd8"}, "peaks": [[64.6441879272461, 270948.375], [83.8143081665039, 292212.59375], [98.58307647705078, 269372.34375], [172.95738220214844, 438429.375], [198.42884826660156, 270097.0], [200.9757080078125, 457475.96875], [208.95541381835938, 641316.125], [216.9465789794922, 627624.6875], [236.951904296875, 1020664.0], [264.948486328125, 639087.625], [265.9521484375, 368258.4375], [292.94158935546875, 292553.4375], [300.92327880859375, 1087818.5], [328.9170227050781, 662200.6875], [330.9015197753906, 353602.46875], [392.88909912109375, 60694636.0], [393.8962707519531, 403121.34375]], "ms2_explained_intensity": 0.0906}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/557 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Thuringione", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)Cl)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "373.952", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718976", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "372.943787", "FORMULA": "C15H9Cl3O5", "INCHI": "InChI=1S/C15H9Cl3O5/c1-4-3-5(19)8(16)13-6(4)11(20)7-12(21)9(17)15(22-2)10(18)14(7)23-13/h3,19,21H,1-2H3", "INCHIAUX": "SWYXXNJANIXCRQ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch2][Ring2][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=Branch1][S][=C][Branch1][O][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][Cl][O][C][Cl][O][Cl][O]", "SPLASH": "splash10-05fr-0009000000-d6934359ac89cbe5c7aa"}, "peaks": [[64.36065673828125, 381170.875], [86.90691375732422, 462554.5625], [119.8434066772461, 448185.59375], [162.93551635742188, 1341482.25], [173.98741149902344, 862457.875], [201.98289489746094, 1414899.375], [219.09457397460938, 382234.875], [229.97755432128906, 489719.75], [237.96002197265625, 964575.4375], [245.37664794921875, 379601.21875], [250.93284606933594, 443831.625], [265.95361328125, 1497951.0], [293.9476318359375, 630400.0], [294.9588317871094, 485165.90625], [314.9026794433594, 929665.875], [328.9185791015625, 1860430.125], [329.9249267578125, 541002.25], [344.0745544433594, 490082.84375], [357.92034912109375, 35079348.0], [372.94378662109375, 45765428.0]], "ms2_explained_intensity": 0.4907}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/558 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,4,5-Trichlorolichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(OC3=C(Cl)C(OC)=C(Cl)C(O)=C3C2=O)=C(Cl)C(OC)=C1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "387.967", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718977", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "386.959808", "FORMULA": "C16H11Cl3O5", "INCHI": "InChI=1S/C16H11Cl3O5/c1-5-4-6(22-2)9(17)14-7(5)12(20)8-13(21)10(18)16(23-3)11(19)15(8)24-14/h4,21H,1-3H3", "INCHIAUX": "IKROECYDDLFKEA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][Branch2][Ring1][O][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][O][C][Ring1][#C][=O][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1]", "SPLASH": "splash10-000i-0009000000-ca153e3730c1b5664f80"}, "peaks": [[50.4149169921875, 4977.61181640625], [79.98095703125, 5124.18408203125], [84.5633773803711, 5477.01513671875], [158.3982696533203, 6246.3330078125], [188.05575561523438, 6815.91259765625], [200.97543334960938, 11681.765625], [236.95108032226562, 7304.17431640625], [292.94287109375, 6305.13720703125], [305.94964599609375, 35667.16015625], [306.95782470703125, 16812.90234375], [328.9179382324219, 51661.734375], [334.9540100097656, 27174.17578125], [335.9590759277344, 7776.8447265625], [343.94024658203125, 19318.419921875], [356.91265869140625, 68159.53125], [371.93609619140625, 277529.5625], [386.9595031738281, 676684.6875]], "ms2_explained_intensity": 0.4288}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/559 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,5,7-Trichloro-3-O-methylnorlichexanthone or Capistratone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC(C=C1OC2=C(C(O)=C(Cl)C(C)=C32)Cl)=C(C(O)=C1C3=O)Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "373.952", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718978", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "372.943909", "FORMULA": "C15H9Cl3O5", "INCHI": "InChI=1S/C15H9Cl3O5/c1-4-7-12(19)8-5(3-6(22-2)10(17)13(8)20)23-15(7)11(18)14(21)9(4)16/h3,20-21H,1-2H3", "INCHIAUX": "XDPKSPWTOCTICP-UHFFFAOYSA-N", "SELFIES": "[C][O][C][Branch2][Ring1][Branch2][C][=C][O][C][=C][Branch1][S][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][Cl][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][S][C][Ring1][#Branch1][=O][Cl]", "SPLASH": "splash10-00di-0019000000-17f744e684ba69f8ed26"}, "peaks": [[59.435707092285156, 160120.21875], [70.62187957763672, 165024.5], [77.9944839477539, 153982.765625], [128.9751434326172, 432635.5], [138.93922424316406, 165014.109375], [173.96432495117188, 296673.8125], [173.98907470703125, 206394.8125], [199.69532775878906, 171576.109375], [201.98374938964844, 213130.984375], [209.96517944335938, 228104.3125], [221.63934326171875, 147224.109375], [229.9772491455078, 156153.984375], [236.952392578125, 342423.0], [237.95912170410156, 1085719.75], [257.0934753417969, 142814.6875], [265.9548645019531, 1215109.125], [293.9501037597656, 333301.28125], [294.9585266113281, 272223.9375], [328.9176940917969, 307770.78125], [329.9280090332031, 200850.03125], [357.87646484375, 146864.59375], [357.9203796386719, 9829333.0], [372.94403076171875, 25345766.0]], "ms2_explained_intensity": 0.3624}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/560 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,5,7-Trichloro-6-O-methylnorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "ClC(C(OC)=C(Cl)C(C)=C12)=C2OC(C(C1=O)=C3O)=CC(O)=C3Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "373.952", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718979", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "372.943787", "FORMULA": "C15H9Cl3O5", "INCHI": "InChI=1S/C15H9Cl3O5/c1-4-7-12(20)8-6(3-5(19)10(17)13(8)21)23-14(7)11(18)15(22-2)9(4)16/h3,19,21H,1-2H3", "INCHIAUX": "GXUGKOXPWLYCBS-UHFFFAOYSA-N", "SELFIES": "[Cl][C][Branch1][#C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][=C][Ring1][C][O][C][Branch1][#Branch2][C][Branch1][Branch1][C][Ring1][=Branch1][=O][=C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch1][Cl]", "SPLASH": "splash10-05fr-0009000000-4b0b005af1180c64339d"}, "peaks": [[56.78891372680664, 340441.5625], [78.83343505859375, 424549.90625], [128.9751739501953, 919736.1875], [173.96527099609375, 570499.9375], [193.93099975585938, 346611.25], [214.6479949951172, 398757.4375], [218.09458923339844, 282598.28125], [236.95101928710938, 601136.8125], [237.9590606689453, 1533190.5], [265.9555358886719, 2013490.5], [271.01556396484375, 332037.875], [294.9533996582031, 369549.03125], [328.9194030761719, 454329.125], [329.9244689941406, 494365.875], [357.92034912109375, 33125364.0], [372.9438781738281, 55710344.0]], "ms2_explained_intensity": 0.4125}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/561 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,4,7-Trichloronorlichexanthone\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "OC(C(Cl)=C1OC2=CC(O)=C(Cl)C(C)=C32)=C(C(O)=C1C3=O)Cl", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "359.936", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718980", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "358.928131", "FORMULA": "C14H7Cl3O5", "INCHI": "InChI=1S/C14H7Cl3O5/c1-3-6-5(2-4(18)8(3)15)22-14-7(11(6)19)12(20)9(16)13(21)10(14)17/h2,18,20-21H,1H3", "INCHIAUX": "GRNSTMJGXYTCDS-UHFFFAOYSA-N", "SELFIES": "[O][C][Branch2][Ring1][Branch2][C][Branch1][C][Cl][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][#C][C][Ring1][=Branch1][=O][Cl]", "SPLASH": "splash10-0a4i-0019000000-925afd565861a73eacf0"}, "peaks": [[50.358741760253906, 966070.5625], [54.38804244995117, 768179.75], [99.87296295166016, 820277.8125], [100.21195220947266, 973389.4375], [167.01358032226562, 1746804.625], [174.99673461914062, 1295265.625], [176.3101348876953, 762992.8125], [182.9857635498047, 1839463.375], [190.99057006835938, 1019801.3125], [202.99008178710938, 2859096.0], [230.98561096191406, 4512157.0], [258.9805908203125, 2071448.875], [266.9622497558594, 7025153.5], [269.7550964355469, 749952.5625], [294.9563293457031, 3083348.25], [322.95440673828125, 858527.5625], [358.9283447265625, 139610224.0]], "ms2_explained_intensity": 0.1539}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/562 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"2,4,5-Tri-O-methylhiascic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(OC)C(OC)=CC(OC)=C1C(OC2=CC(O)=C(C(OC3=CC(O)=C(C(O)=O)C(C)=C3)=O)C(C)=C2)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "526.148", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718981", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "525.139543", "FORMULA": "C27H26O11", "INCHI": "InChI=1S/C27H26O11/c1-12-7-15(9-17(28)21(12)25(30)31)37-26(32)22-13(2)8-16(10-18(22)29)38-27(33)23-14(3)24(36-6)20(35-5)11-19(23)34-4/h7-11,28-29H,1-6H3,(H,30,31)", "INCHIAUX": "IXIBXLAOWWBSTB-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Branch2][Ring2][#C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][C][C][=C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][=O]", "SPLASH": "splash10-016s-0900030000-13445d2786576aeefd1f"}, "peaks": [[66.6319351196289, 503179.25], [69.22221374511719, 425587.125], [79.05543518066406, 2420935.25], [81.03471374511719, 3333558.0], [88.16121673583984, 454872.6875], [105.03465270996094, 14377659.0], [105.771240234375, 455681.53125], [116.68863677978516, 498707.28125], [123.04532623291016, 10430049.0], [123.0558853149414, 846813.0625], [149.0245361328125, 24318692.0], [167.03506469726562, 33369626.0], [217.26882934570312, 478139.9375], [270.48150634765625, 526384.75], [339.5256042480469, 488633.1875], [375.1076965332031, 990209.0], [525.140380859375, 31450372.0]], "ms2_explained_intensity": 0.7118}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/563 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Umbilicaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)OC)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "482.121", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718982", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "481.112996", "FORMULA": "C25H22O10", "INCHI": "InChI=1S/C25H22O10/c1-11-5-14(26)8-19(33-4)22(11)25(32)35-16-7-13(3)21(18(28)10-16)24(31)34-15-6-12(2)20(23(29)30)17(27)9-15/h5-10,26-28H,1-4H3,(H,29,30)", "INCHIAUX": "RLRCNRNYRSKNOO-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][O][=C][C][=Branch2][Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring2][Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][O][O][O][C][O]", "SPLASH": "splash10-0159-0901200000-c41e95f889f8065b17bd"}, "peaks": [[73.06812286376953, 1353388.5], [77.46663665771484, 1318421.375], [79.0553207397461, 16033940.0], [81.03469848632812, 15144044.0], [82.8516845703125, 1382622.5], [92.46350860595703, 1346725.375], [104.02545928955078, 1449282.125], [105.03457641601562, 23147364.0], [123.03363800048828, 1995739.125], [123.04524230957031, 65392484.0], [149.0244598388672, 40364800.0], [167.0350341796875, 256602256.0], [168.03639221191406, 1441398.75], [245.3470458984375, 1453052.375], [292.9165954589844, 1426879.0], [317.0668029785156, 44591728.0], [331.0830383300781, 28757706.0], [481.1137390136719, 126335320.0]], "ms2_explained_intensity": 0.7784}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/564 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Ursolic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "456.36", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718983", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "455.352688", "FORMULA": "C30H48O3", "INCHI": "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1", "INCHIAUX": "WCGUUGGRBIKTOS-GPOJBZKASA-N", "SELFIES": "[C][C@@H1][C][C][C@@][Branch2][Branch1][Branch1][C][C][C@@][Branch2][Ring2][=C][C][=Branch2][Ring1][P][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C@@H1][Ring2][Ring1][#Branch1][C@H1][Ring2][Ring1][O][C][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0a4i-0000900000-eaf47cf1dca390bebbd1"}, "peaks": [[69.04283905029297, 10783.669921875], [93.0667495727539, 11951.75], [167.64620971679688, 11643.9736328125], [194.1956787109375, 12774.673828125], [413.5034484863281, 10759.66796875], [455.3527526855469, 4449818.5], [456.3565673828125, 46867.0390625]], "ms2_explained_intensity": 0.0}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/565 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Usnic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "344.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718984", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "343.081418", "FORMULA": "C18H16O7", "INCHI": "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3", "INCHIAUX": "CUCUKLJLRRAKFN-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Ring2][#C][C][=Branch2][Ring2][=Branch1][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch2][Ring1][=Branch2][C][=Branch2][Ring1][C][=C][C][=Branch1][C][=O][C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][O][Ring1][S][C][C][=Branch1][C][=O][C][O]", "SPLASH": "splash10-0006-1029000000-ead62e76289eb409cb37"}, "peaks": [[53.975852966308594, 431622.125], [55.932281494140625, 483714.59375], [56.07904052734375, 420727.09375], [78.08901977539062, 415971.5625], [79.90280151367188, 414170.1875], [83.0139389038086, 10501570.0], [162.14617919921875, 526857.25], [189.05636596679688, 806865.25], [215.03591918945312, 950634.3125], [229.051025390625, 1600258.125], [231.0658721923828, 2959698.75], [241.05416870117188, 594500.5], [248.02650451660156, 427598.46875], [257.0456237792969, 1296271.875], [259.0611877441406, 9772147.0], [269.04437255859375, 680087.4375], [299.0928039550781, 2135128.5], [301.0730895996094, 822386.5], [313.03594970703125, 1409877.75], [328.05926513671875, 16440946.0], [343.0819396972656, 45082948.0], [351.97503662109375, 474142.21875]], "ms2_explained_intensity": 0.5005}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/566 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Variolaric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C4C(=C3)COC4=O)O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "314.043", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718985", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "313.035152", "FORMULA": "C16H10O7", "INCHI": "InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3", "INCHIAUX": "LPUOVEFMUOQBFV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][=C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][Ring1][=Branch1][=O][O][O]", "SPLASH": "splash10-03di-0159000000-92b5d87846aff4f21091"}, "peaks": [[57.57815933227539, 510624.875], [75.02403259277344, 686873.25], [105.03450775146484, 1513347.5], [119.01380157470703, 527251.875], [149.0245361328125, 1422872.625], [167.0511932373047, 573253.5625], [181.06591796875, 848524.25], [196.0526123046875, 1000813.5625], [197.06130981445312, 4565684.5], [201.01885986328125, 555631.8125], [212.05032348632812, 649062.4375], [213.0561065673828, 1996682.25], [215.781982421875, 450823.15625], [217.13235473632812, 496010.28125], [225.0557403564453, 7903971.0], [241.05052185058594, 2641997.25], [243.06715393066406, 696487.125], [269.0455627441406, 13936245.0], [313.0354309082031, 52165296.0], [338.1579284667969, 455220.4375]], "ms2_explained_intensity": 0.4078}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/567 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Verrucigeric acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C2COC(OC3C4=C(C(=C(C5=C4OC2=C1C(=O)O5)C)O)C(=O)O3)(C)O)OC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "430.09", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718986", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "429.081851", "FORMULA": "C21H18O10", "INCHI": "InChI=1S/C21H18O10/c1-7-5-10(26-4)9-6-27-21(3,25)31-20-13-12(19(24)30-20)14(22)8(2)15-17(13)28-16(9)11(7)18(23)29-15/h5,20,22,25H,6H2,1-4H3", "INCHIAUX": "PYXLIRYVDGURGG-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Branch1][Branch2][=C][C][O][C][Branch2][Ring2][=N][O][C][C][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][Ring1][Branch2][C][O][C][=Branch1][C][=O][O][Ring2][Ring1][C][Branch1][C][C][O][O][C]", "SPLASH": "splash10-0570-5074900000-a037b28faee8ae3fe168"}, "peaks": [[59.013858795166016, 40442028.0], [99.88755798339844, 498299.25], [149.0244140625, 861798.1875], [181.06640625, 744256.3125], [208.05262756347656, 857630.6875], [209.0613555908203, 4672274.0], [210.07113647460938, 1082920.375], [223.04092407226562, 1196402.0], [225.05853271484375, 490156.71875], [237.05575561523438, 7293678.0], [238.0638427734375, 7683633.5], [251.03512573242188, 1122771.25], [253.08677673339844, 1941964.875], [265.0500793457031, 924212.6875], [266.0584716796875, 6768351.5], [273.6319580078125, 580946.5625], [281.08197021484375, 17249316.0], [282.0550231933594, 612587.4375], [310.0483093261719, 1152117.5], [311.05401611328125, 1180036.5], [325.0730895996094, 3095152.25], [341.1026611328125, 5697279.0], [385.0926513671875, 22518738.0], [396.20068359375, 497945.625], [429.08245849609375, 63236632.0]], "ms2_explained_intensity": 0.655}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/568 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Vicanicin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C2C(=C(C(=C1Cl)O)C)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "382.038", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718987", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "381.029572", "FORMULA": "C18H16Cl2O5", "INCHI": "InChI=1S/C18H16Cl2O5/c1-6-10-14(8(3)13(21)11(6)19)24-16-7(2)12(20)15(23-5)9(4)17(16)25-18(10)22/h21H,1-5H3", "INCHIAUX": "DJIUVCGPONSSSV-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][O][C][Ring1][P][=O][C][O][C][Cl][C]", "SPLASH": "splash10-001j-0009000000-e7af097a7be491df1bc3"}, "peaks": [[78.78215789794922, 746268.0625], [127.50153350830078, 719289.0625], [133.6907958984375, 704290.75], [237.05406188964844, 1256129.75], [242.635498046875, 776031.6875], [243.26321411132812, 752153.1875], [259.0152893066406, 841842.0625], [259.81103515625, 831087.0625], [273.03326416015625, 1782455.875], [276.022705078125, 889378.9375], [286.04058837890625, 1301747.5], [287.0513916015625, 955805.375], [302.0354309082031, 1124343.375], [322.0179443359375, 3334071.0], [329.985107421875, 1147331.875], [330.03057861328125, 10790152.0], [345.05291748046875, 34070552.0], [381.0299377441406, 48322948.0]], "ms2_explained_intensity": 0.5043}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/569 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Vioxanthin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C)C=C5C=C4OC)O)O)OC)O)C(=O)O1", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "546.153", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718988", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "545.144973", "FORMULA": "C30H26O10", "INCHI": "InChI=1S/C30H26O10/c1-11-5-13-7-15-9-17(37-3)23(27(33)19(15)25(31)21(13)29(35)39-11)24-18(38-4)10-16-8-14-6-12(2)40-30(36)22(14)26(32)20(16)28(24)34/h7-12,31-34H,5-6H2,1-4H3/t11-,12-/m1/s1", "INCHIAUX": "CJKYODJTBJDEJI-VXGBXAGGSA-N", "SELFIES": "[C][C@@H1][C][C][=C][Branch2][Branch1][#C][C][=Branch2][Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][N][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=C][Branch2][Ring1][#C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][O][C][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C][C][=C][Ring1][N][C][=C][Ring1][S][O][C][O][O][O][C][O][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1]", "SPLASH": "splash10-0002-0000190000-87badc49e77f0d86f350"}, "peaks": [[82.90161895751953, 31044.833984375], [96.4930191040039, 28696.103515625], [125.79863739013672, 27628.82421875], [135.03314208984375, 26408.572265625], [143.83103942871094, 28445.57421875], [150.37890625, 28013.43359375], [169.8764190673828, 41859.30859375], [353.07781982421875, 47497.52734375], [355.09735107421875, 38602.6796875], [380.0675048828125, 37847.828125], [381.07745361328125, 117005.90625], [393.0387268066406, 49511.77734375], [398.0804748535156, 34875.78515625], [409.1116027832031, 54766.5703125], [425.0614318847656, 143039.171875], [426.0710144042969, 46723.58984375], [436.0564270019531, 34440.75390625], [439.0824890136719, 35137.140625], [453.0978088378906, 45180.5078125], [454.0694580078125, 37122.125], [498.09521484375, 153852.296875], [499.1028137207031, 534214.4375], [513.1192016601562, 841060.0625], [527.1322631835938, 64693.2265625], [545.1451416015625, 7349551.5], [546.1511840820312, 78416.265625]], "ms2_explained_intensity": 0.2135}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/570 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Virensic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "358.069", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718989", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "357.060892", "FORMULA": "C18H14O8", "INCHI": "InChI=1S/C18H14O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4-5,20-21H,1-3H3,(H,22,23)", "INCHIAUX": "FOKAHYDSEWGOHN-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][O][=C][Branch2][Ring2][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][P][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][O][C][C][=O][O]", "SPLASH": "splash10-0a4i-0089000000-764c981d7ac0463b5092"}, "peaks": [[53.92673873901367, 1459445.125], [68.99842834472656, 2961605.5], [90.70150756835938, 1355042.125], [91.05564880371094, 1737709.25], [97.4201889038086, 1312437.0], [111.35873413085938, 1214144.5], [129.75523376464844, 1403948.125], [150.03298950195312, 1524047.125], [151.0401611328125, 4055688.0], [153.55821228027344, 1366178.5], [173.06138610839844, 1547467.125], [177.02049255371094, 1459220.875], [179.03604125976562, 2309371.25], [185.0618438720703, 1366850.625], [197.06063842773438, 1673070.75], [201.05661010742188, 2833023.5], [210.06968688964844, 2597192.0], [211.04095458984375, 1407742.0], [213.05575561523438, 19670666.0], [223.07717895507812, 3057850.0], [225.05665588378906, 4925156.5], [225.09259033203125, 3615327.0], [226.06529235839844, 3554917.0], [229.05093383789062, 29187078.0], [239.0721893310547, 3743199.0], [240.07969665527344, 3219187.0], [241.08670043945312, 12763697.0], [251.07176208496094, 4768337.0], [252.31683349609375, 1269483.625], [253.05035400390625, 1667687.125], [254.0586395263672, 5142096.0], [257.047119140625, 9249858.0], [257.07928466796875, 2434182.0], [267.0679931640625, 1466397.75], [269.0821533203125, 66180756.0], [285.0772399902344, 6476649.5], [295.06201171875, 3822778.25], [313.0716247558594, 16567090.0], [339.0493469238281, 1910929.125], [357.0614013671875, 183396640.0], [358.0647888183594, 1527896.25]], "ms2_explained_intensity": 0.5351}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/571 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Vulpinic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "COC(=O)/C(=C/1\\C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC=CC=C3", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "322.084", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718990", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "321.076511", "FORMULA": "C19H14O5", "INCHI": "InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+", "INCHIAUX": "OMZRMXULWNMRAE-BMRADRMJSA-N", "SELFIES": "[C][O][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch2][=C][\\C][=Branch2][Ring1][Ring1][=C][Branch1][Branch2][C][=Branch1][C][=O][O][/-Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][/C][=C][C][=C][C][=C][Ring1][=Branch1]", "SPLASH": "splash10-00di-0439000000-bacc13b694e54a53dbc2"}, "peaks": [[62.78670883178711, 989783.0], [102.03467559814453, 1383869.125], [117.03466796875, 12895958.0], [126.3939437866211, 1195060.625], [189.07162475585938, 6226160.5], [190.07882690429688, 19703160.0], [234.06800842285156, 6259591.0], [249.09213256835938, 24444012.0], [262.0641784667969, 8843356.0], [321.0770263671875, 90323320.0]], "ms2_explained_intensity": 0.455}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/573 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "5-O-Acetyl-4-O-methylhiascic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=C(C(OC)=CC(O)=C1C(OC2=CC(O)=C(C(C)=C2)C(OC3=CC(O)=C(C(C)=C3)C(O)=O)=O)=O)OC(C)=O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "540.127", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718991", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "539.118821", "FORMULA": "C27H24O12", "INCHI": "InChI=1S/C27H24O12/c1-11-6-15(8-17(29)21(11)25(32)33)38-26(34)22-12(2)7-16(9-18(22)30)39-27(35)23-13(3)24(37-14(4)28)20(36-5)10-19(23)31/h6-10,29-31H,1-5H3,(H,32,33)", "INCHIAUX": "DBUVVDGHGIMIPA-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][Branch2][Branch1][#C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch2][Ring2][=N][O][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][O][=O][=O][=O][O][C][Branch1][C][C][=O]", "SPLASH": "splash10-014i-0902020000-f0cedb2036c2f1c70bf0"}, "peaks": [[79.05538177490234, 2646458.5], [79.23304748535156, 419796.03125], [81.0346908569336, 3189659.25], [105.03457641601562, 4623170.5], [119.41557312011719, 410989.71875], [123.04524230957031, 11069534.0], [123.05581665039062, 785750.125], [128.43260192871094, 407419.21875], [149.02455139160156, 7937779.5], [158.6927947998047, 527617.6875], [167.0350799560547, 43684696.0], [230.5019989013672, 425232.5625], [317.0667724609375, 15346848.0], [351.83697509765625, 457778.9375], [389.0881652832031, 3897212.25], [539.019287109375, 842183.875], [539.11962890625, 15379331.0]], "ms2_explained_intensity": 0.8246}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/574 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "7-Chloro-1-O-methylemodin", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "318.03", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718992", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "317.022308", "FORMULA": "C16H11ClO5", "INCHI": "InChI=1S/C16H11ClO5/c1-6-3-7-11(10(4-6)22-2)15(20)12-8(14(7)19)5-9(18)13(17)16(12)21/h3-5,18,21H,1-2H3", "INCHIAUX": "CLRXTBMRGOWHGZ-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][O][Cl][O]", "SPLASH": "splash10-014i-0229000000-88930d557603d32564cd"}, "peaks": [[51.761817932128906, 5297.5546875], [79.408935546875, 5539.7470703125], [86.00252532958984, 5055.4189453125], [90.3589859008789, 4584.5341796875], [92.9954833984375, 7676.88037109375], [98.59734344482422, 6162.841796875], [105.49177551269531, 5469.466796875], [123.04542541503906, 9609.9072265625], [126.04844665527344, 7618.099609375], [140.99661254882812, 6126.8935546875], [154.04246520996094, 10787.95703125], [167.03515625, 63716.7421875], [182.03875732421875, 9372.2666015625], [210.031005859375, 6612.28857421875], [256.9859619140625, 8708.0576171875], [266.0228271484375, 15747.6162109375], [274.00396728515625, 79198.359375], [296.9979248046875, 6233.20751953125], [302.0023193359375, 8839.318359375], [317.02294921875, 363254.3125]], "ms2_explained_intensity": 0.352}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/576 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "\"3,5-Dichloro-2?-O-methylnorstenosporic acid\"", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)CCC)OC)C(=O)O", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "484.106", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718993", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "483.097900", "FORMULA": "C23H26Cl2O7", "INCHI": "InChI=1S/C23H26Cl2O7/c1-4-6-7-9-12-10-13(11-15(31-3)16(12)22(28)29)32-23(30)17-14(8-5-2)18(24)21(27)19(25)20(17)26/h10-11,26-27H,4-9H2,1-3H3,(H,28,29)", "INCHIAUX": "OOUWKIKXHBTLMQ-UHFFFAOYSA-N", "SELFIES": "[C][C][C][C][C][C][=C][Branch2][Ring2][#Branch2][C][=Branch2][Ring2][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][Cl][O][Cl][C][C][C][O][C][C][=Branch1][C][=O][O]", "SPLASH": "splash10-0006-0090000000-9bd7375aa87373b2a8d4"}, "peaks": [[53.65504455566406, 20912.88671875], [54.29228591918945, 22986.583984375], [73.78726196289062, 21486.44921875], [87.4443588256836, 20639.5625], [98.84908294677734, 23835.685546875], [107.83976745605469, 20492.1640625], [111.50457000732422, 23506.931640625], [158.94139099121094, 49903.46875], [200.98831176757812, 59366.3828125], [211.542236328125, 26396.32421875], [218.99966430664062, 29940.287109375], [244.9778594970703, 1240614.25], [262.9893493652344, 143950.8125], [312.5726318359375, 24416.33984375], [483.09954833984375, 87636.421875]], "ms2_explained_intensity": 0.839}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/577 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "Methyl evernate", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC)O)O)OC", "CHARGE": "1", "IONMODE": "Positive", "MSLEVEL": "2", "EXACTMASS": "346.105", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M+H]+", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718994", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "347.112366", "FORMULA": "C18H18O7", "INCHI": "InChI=1S/C18H18O7/c1-9-5-11(23-3)7-13(19)16(9)18(22)25-12-6-10(2)15(14(20)8-12)17(21)24-4/h5-8,19-20H,1-4H3", "INCHIAUX": "IUAPPXZOQIJVBW-UHFFFAOYSA-N", "SELFIES": "[C][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=Branch2][Ring1][#C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][O][O][C]", "SPLASH": "splash10-00ls-2902000000-5e50a19fa4d5afa64c5f"}, "peaks": [[53.03879928588867, 8006.7890625], [58.9498291015625, 5279.61376953125], [67.01792907714844, 12476.365234375], [77.03880310058594, 23331.41796875], [78.46284484863281, 5292.744140625], [79.05426025390625, 33618.484375], [81.07000732421875, 14589.65234375], [91.05423736572266, 218601.015625], [94.04145050048828, 20776.111328125], [95.04915618896484, 13991.5439453125], [102.47074127197266, 5937.05712890625], [105.03338623046875, 11510.6787109375], [105.04431915283203, 5487.580078125], [107.04998016357422, 5900.2705078125], [108.1781005859375, 6530.9033203125], [109.02861785888672, 19572.12109375], [109.06474304199219, 106220.640625], [121.02830505371094, 7896.64892578125], [121.06546783447266, 7033.3125], [123.51580810546875, 5231.99755859375], [133.0292205810547, 6159.45654296875], [137.05996704101562, 24138.896484375], [151.039306640625, 20343.8203125], [164.27195739746094, 5249.61083984375], [165.05465698242188, 332169.78125], [177.01817321777344, 47167.66015625], [180.24183654785156, 6086.5869140625], [181.10125732421875, 6478.03173828125], [183.0651397705078, 488198.09375], [191.98007202148438, 5298.86328125], [195.02894592285156, 72110.8671875], [198.12741088867188, 32722.373046875], [205.46388244628906, 5362.78369140625], [209.0442657470703, 73988.828125], [217.56777954101562, 5202.41455078125], [293.5174560546875, 5590.3388671875], [315.0863952636719, 71363.1484375], [347.1120910644531, 144801.5625], [347.1591796875, 61899.52734375], [353.34844970703125, 5964.85791015625]], "ms2_explained_intensity": 0.8407}, {"metadata": {"FILENAME": "0863af318c3d49408fe36aa235c8908d/578 Scan.mzXML", "SEQ": "*..*", "COMPOUND_NAME": "4-O-Methylisocryptochlorophaeic acid", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "EXTRACTSCAN": "1", "SMILES": "O=C(C1=C(OC)C=C(C=C1CCCCC)OC)OC2=C(O)C=C(O)C(C(O)=O)=C2CCCCC", "CHARGE": "1", "IONMODE": "Negative", "MSLEVEL": "2", "EXACTMASS": "474.225", "DATACOLLECTOR": "J Bracegirdle", "ADDUCT": "[M-H]-", "PI": "Chooi", "SPECTRUMID": "CCMSLIB00012718995", "ORGANISM": "ELIXDB-LICHEN-DATABASE", "SUBMITUSER": "jzemlin", "LIBRARYQUALITY": "2", "COLLISION_ENERGY": "41.666667938232", "PEPMASS": "473.217271", "FORMULA": "C26H34O8", "INCHI": "InChI=1S/C26H34O8/c1-5-7-9-11-16-13-17(32-3)14-21(33-4)22(16)26(31)34-24-18(12-10-8-6-2)23(25(29)30)19(27)15-20(24)28/h13-15,27-28H,5-12H2,1-4H3,(H,29,30)", "INCHIAUX": "MROFWNYZINEHSQ-UHFFFAOYSA-N", "SELFIES": "[O][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][#Branch2][C][=C][Ring1][Branch2][C][C][C][C][C][O][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][O][=O][=C][Ring1][O][C][C][C][C][C]", "SPLASH": "splash10-00dl-0921800000-46b719c9c4c0f70e68c4"}, "peaks": [[70.61212921142578, 326901.5625], [83.53050231933594, 288614.71875], [100.13021087646484, 317593.375], [109.02961730957031, 3824154.5], [110.03736114501953, 665966.25], [121.66033172607422, 333823.90625], [136.70361328125, 325537.75], [137.02452087402344, 7825645.5], [138.03237915039062, 2502649.5], [147.00350952148438, 295993.78125], [151.0401153564453, 500168.0625], [177.12855529785156, 483058.5625], [193.0867462158203, 454671.125], [194.09486389160156, 34173220.0], [199.6165771484375, 294136.3125], [221.0830078125, 525431.6875], [238.08486938476562, 14370567.0], [251.12916564941406, 672914.9375], [267.1028747558594, 1011766.25], [335.98858642578125, 325062.625], [338.1894226074219, 1292273.5], [344.8087463378906, 308354.71875], [353.21197509765625, 4954189.0], [355.1930236816406, 1680940.875], [397.2024841308594, 2665271.25], [415.30975341796875, 377806.25], [473.2179870605469, 48226228.0]], "ms2_explained_intensity": 0.604}]