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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/84 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-Chlorovirensic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C1OC2=C(C(C)=C(C(O)=O)C(O)=C2C)OC3=C1C(C)=C(Cl)C(O)=C3C=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718527 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718527 SCANS=1 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 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INCHIAUX=UANVCGQMNRTKGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718532 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718532 SCANS=1 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 END IONS BEGIN IONS 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276.99212646484375 16485.71875 289.9989318847656 4339341.0 291.0011901855469 22028.115234375 305.0223388671875 3543185.75 END IONS BEGIN IONS TITLE=CCMSLIB00012718566 PEPMASS=305.022308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/126 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-Dechlorothiomelin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(Cl)C=CC2=C1C(C3=C(O)C=C(C)C(OC)=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718566 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718566 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718567 PEPMASS=347.068665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/127 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-Dechlorovicanicin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C2C(OC3=C(C)C=C(OC)C(C)=C3OC2=O)=C(C)C(O)=C1Cl 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718567 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718567 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718568 PEPMASS=347.06839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/128 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=7-Dechlorovicanicin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C2C(OC3=C(C)C(Cl)=C(OC)C(C)=C3OC2=O)=C(C)C(O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718568 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718568 SCANS=1 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 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TITLE=CCMSLIB00012718571 PEPMASS=345.097369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/131 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethylbarbatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(O)=C(C)C(O)=C1C(OC2=C(C)C(O)=C(C(O)=O)C(C)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718571 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718571 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718572 PEPMASS=388.938721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/132 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Demethylchodatin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C(Cl)C(O)=C(Cl)C2=C1C(C3=C(O)C(Cl)=C(O)C(OC)=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718572 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718572 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718573 PEPMASS=359.112797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/133 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethyldiffractaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C(C(C)=CC(O)=C1C)=C1OC)OC2=CC(C)=C(C(O)=O)C(O)=C2C 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718573 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718573 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718574 PEPMASS=457.149938 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/134 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethylglomellic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CC(CCC)=O)=CC(O)=C1)C(OC2=CC(CC(CCC)=O)=C(C(O)=O)C(O)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718574 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718574 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718575 PEPMASS=443.170807 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/135 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethylglomelliferic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CC(CCC)=O)=CC(O)=C1)C(OC2=CC(CCCCC)=C(C(O)=O)C(O)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718575 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718575 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718576 PEPMASS=401.16009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/136 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethylimbricaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CCCCC)=CC(O)=C1)C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718576 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718576 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718577 PEPMASS=415.138997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/137 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethylloxodellic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CC(CCC)=O)=CC(O)=C1)C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718577 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718577 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718578 PEPMASS=513.212683 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/138 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethylmicrophyllinic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(OC2=CC(CC(CCCCC)=O)=C(C(O)=C2)C(O)=O)=O)C(CC(CCCCC)=O)=CC(O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718578 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718578 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718579 PEPMASS=457.223281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/139 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethylplanaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C(C(CCCCC)=CC(O)=C1)=C1OC)OC2=CC(CCCCC)=C(C(O)=O)C(OC)=C2 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718579 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718579 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718580 PEPMASS=355.013245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/140 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=3-O-Demethylscensidin [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C(C(C)=C(Cl)C(O)=C1)=C1O2)OC3=C2C(C)=C(Cl)C(OC)=C3 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718580 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718580 SCANS=1 51.22128677368164 17959.98828125 54.48323440551758 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718582 PEPMASS=401.160019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/142 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Demethylstenosporic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CCC)=CC(O)=C1)C(OC2=CC(CCCCC)=C(C(O)=O)C(O)=C2)=O 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DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)CCCCC)OC)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718595 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718595 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718596 PEPMASS=539.16095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/156 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="3,5-Dichloro-2?-O-methylnorhypertolic acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(OC2=CC(CCCCCCC)=C(C(O)=O)C(OC)=C2)=O)C(CCCCC)=C(Cl)C(O)=C1Cl 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718596 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718596 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718597 PEPMASS=338.982849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/157 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,5-Dichloro-6-O-methylnorlichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(Cl)C(O)=CC2=C1C(C3=C(C)C=C(OC)C(Cl)=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718597 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718597 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718598 PEPMASS=338.982483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/158 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,7-Dichloro-3-O-methylnorlichexanthone or Aotearone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(Cl)C(OC)=CC2=C1C(C3=C(C)C(Cl)=C(O)C=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718598 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718598 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718599 PEPMASS=338.982117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/159 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,7-Dichloro-6-O-methylnorlichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(Cl)C(O)=CC2=C1C(C3=C(C)C(Cl)=C(OC)C=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718599 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718599 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718600 PEPMASS=338.982452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/160 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="5,7-Dichloro-3-O-methylnorlichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(OC)=CC2=C1C(C3=C(C)C(Cl)=C(O)C(Cl)=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718600 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718600 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718601 PEPMASS=338.982178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/161 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="5,7-Dichloro-6-O-methylnorlichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(O)=CC2=C1C(C3=C(C)C(Cl)=C(OC)C(Cl)=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718601 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718601 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718602 PEPMASS=324.967072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/162 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,4-Dichloronorlichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(Cl)C(O)=C(Cl)C2=C1C(C3=C(C)C=C(O)C=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718602 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718602 SCANS=1 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 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DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(O)=C(Cl)C2=C1C(C3=C(C)C(Cl)=C(O)C=C3O2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718605 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718605 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718606 PEPMASS=371.184778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/166 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Didymic acid [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(=CC2=C1C3=C(C=C(C=C3O2)OC)CCC)O)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718606 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718606 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718607 PEPMASS=375.143367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/167 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Diffractaic acid [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C(C(C)=CC(OC)=C1C)=C1OC)OC2=CC(C)=C(C(O)=O)C(O)=C2C 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718607 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718607 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718610 PEPMASS=289.070073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/170 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME="1,8-Dihydroxy-3,6-dimethoxyxanthone" [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(C2=C(O)C=C(OC)C=C2O3)=O)C3=CC(OC)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718610 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718610 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718611 PEPMASS=179.034883 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/172 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="5,7-Dihydroxy-6-methylphthalide" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C(C=C2COC(=O)C2=C1O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718611 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718611 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718612 PEPMASS=487.233688 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/173 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="4,4'-Di-O-methylcryptochlorophaeic acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C(C(CCCCC)=CC(OC)=C1)=C1OC)OC2=C(OC)C=C(CCCCC)C(C(O)=O)=C2O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718612 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718612 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718613 PEPMASS=417.190759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/174 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,2'-Di-O-methyldivaricatic acid" [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCC1=C(C(O)=O)C(OC)=CC(OC(C2=C(CCC)C=C(OC)C=C2OC)=O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718613 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718613 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718614 PEPMASS=497.144133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/175 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,4-Di-O-methylgyrophoric acid" [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718614 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718614 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718615 PEPMASS=511.123912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/176 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,4-Di-O-methylhiascic acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718615 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718615 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718616 PEPMASS=511.123653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/177 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,5-Di-O-methylhiascic acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718616 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718616 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718617 PEPMASS=511.123413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/178 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="4,5-Di-O-methylhiascic acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718617 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718617 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718618 PEPMASS=443.206611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/179 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,2'-Di-O-methylimbricaric acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(OC2=CC(CCC)=C(C(O)=O)C(OC)=C2)=O)C(OC)=CC(OC)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718618 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718618 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718619 PEPMASS=417.154836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/180 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,4'-Di-O-methylnorsekikaic acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C(C(CCC)=CC(O)=C1)=C1OC)OC2=C(OC)C=C(CCC)C(C(O)=O)=C2O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718619 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718619 SCANS=1 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 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SPECTRUMID=CCMSLIB00012718620 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718620 SCANS=1 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 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USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718621 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718622 PEPMASS=523.161125 CHARGE=1 MSLEVEL=2 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718628 PEPMASS=387.14393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/189 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Divaricatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718628 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718628 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718629 PEPMASS=385.128742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/190 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Divaronic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C1C2=C(CCC)C=C(OC)C=C2OC(C(CCC)=C(C(O)=O)C(O)=C3)=C3O1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718629 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718629 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718630 PEPMASS=389.087296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/191 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Echinocarpic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C1=C(O)C(C)=C(O)C=C1C)OCC2=C(O)C(C(OC3O)=O)=C3C=C2OC 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IONS BEGIN IONS TITLE=CCMSLIB00012718633 PEPMASS=436.17446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/194 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Epanorin [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718633 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718633 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718634 PEPMASS=473.217616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/195 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Epiphorellic acid 1 [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(=CC(=C1)O)OC2=C(C=C(C(=C2CCCCC)C(=O)O)O)OC)C(=O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718634 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718634 SCANS=1 106.04248809814453 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718635 PEPMASS=487.196407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718659 PEPMASS=471.164837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/221 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Glomellic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CC(CCC)=O)=CC(OC)=C1)C(OC2=CC(CC(CCC)=O)=C(C(O)=O)C(O)=C2)=O 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718669 PEPMASS=403.06648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/231 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Haemathamnolic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C=O)OC 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 PUBMED=N/A 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/232 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Hiascic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718670 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718670 SCANS=1 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 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SPECTRUMID=CCMSLIB00012718671 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718671 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718672 PEPMASS=445.186295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/235 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Homosekikaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718672 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718672 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718675 PEPMASS=543.114647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/240 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Hybocarpone [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718675 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718675 SCANS=1 105.07128143310547 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718676 PEPMASS=375.10743 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/241 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=3alpha-Hydroxybarbatic acid or 8-Hydroxybarbatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=CC(C)=C(C(O)=O)C(O)=C1C)C2=C(C)C=C(OC)C(CO)=C2O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718676 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718676 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718677 PEPMASS=459.20075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/242 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=3-Hydroxycolensoic acid [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)CCCCC)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718677 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718677 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718679 PEPMASS=483.09233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/244 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=3-Hydroxygyrophoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718679 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718679 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718682 PEPMASS=239.127402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/247 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-Hydroxy-4-methoxy-6-pentylbenzoic acid [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718682 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718682 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718683 PEPMASS=459.382944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/248 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME="22alpha-Hydroxy-3,4-secostict-4(23)-en-3-oic acid" [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718683 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718683 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718684 PEPMASS=497.10827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/249 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=3-Hydroxyumbilicaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718684 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718684 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718685 PEPMASS=373.055728 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/250 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-Hydroxyvirensic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C2C(=C(C(=C1O)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)O)O)C)OC2=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718685 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718685 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718686 PEPMASS=527.264311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/251 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Hyperconfluentic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=CC(CCCCCCC)=C(C(O)=O)C(OC)=C1)C2=C(CC(CCCCC)=O)C=C(OC)C=C2O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718686 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718686 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718687 PEPMASS=473.217241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/252 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Hyperhomosekikaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(OC)=CC(CCCCC)=C1C(OC2=C(O)C(C(O)=O)=C(CCCCC)C=C2OC)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718687 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718687 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718688 PEPMASS=471.23814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/253 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Hyperlatolic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(OC)=CC(CCCCC)=C1C(OC2=CC(O)=C(C(O)=O)C(CCCCCCC)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718688 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718688 SCANS=1 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718697 PEPMASS=271.060651 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/263 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Hypostepsilic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(O)=O)C(C)=C(C2=C(C)C=C(O)C=C2O3)C3=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718697 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718697 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718698 PEPMASS=405.08155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/264 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Hypothamnolic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C)O)O)C(=O)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718698 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718698 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718699 PEPMASS=415.174782 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/265 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Imbricaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O)C(O)=CC(OC)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718699 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718699 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718700 PEPMASS=289.144417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/266 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Insignin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(OC(CCCCCCC)=C2)=O)C2=CC(OC)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718700 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718700 SCANS=1 107.38127136230469 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718701 PEPMASS=358.928162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/267 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="Isoarthothelin or 2,5,7-Trichloronorlichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC(C=C1OC2=C(Cl)C(O)=C(Cl)C(C)=C32)=C(Cl)C(O)=C1C3=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718701 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718701 SCANS=1 128.21063232421875 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718702 PEPMASS=369.169513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/268 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Isodidymic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(O)=O)C(CCC)=C(C2=C(CCCCC)C=C(OC)C=C2O3)C3=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718702 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718702 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718703 PEPMASS=386.959167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/269 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Isofulgidin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C1C2=C(C)C(Cl)=C(O)C(Cl)=C2OC(C(C)=C(Cl)C(OC)=C3)=C3O1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718703 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718703 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718704 PEPMASS=471.238234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/270 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Isohyperlatolic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(OC)=CC(CCCCCCC)=C1C(OC2=CC(O)=C(C(O)=O)C(CCCCC)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718704 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718704 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718705 PEPMASS=469.221541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/271 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Isohyperpicrolichenic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(O)=O)C(CCCCC)=C2C(OC(C23C(CCCCCCC)=CC(C=C3OC)=O)=O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718705 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718705 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718706 PEPMASS=317.066806 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/273 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Isolecanoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=CC(=C1C(=O)OC2=C(C(=CC(=C2)O)C)C(=O)O)O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718706 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718706 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718707 PEPMASS=351.086331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/274 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Isoleprapinic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C1O/C(C(O)=C1C2=C(OC)C=CC=C2)=C(C3=CC=CC=C3)/C(OC)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718707 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718707 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718708 PEPMASS=525.284903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/275 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Isomegapicrolichenic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(O)=O)C(CCCCCCC)=C2C(OC(C23C(CCCCCCCCC)=CC(C=C3OC)=O)=O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718708 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718708 SCANS=1 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 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718714 PEPMASS=345.097051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/281 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Isoobtusatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=CC(C)=C(C(O)=O)C(O)=C1C)C2=C(C)C=C(OC)C=C2O 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SMILES=CCCCCCCCCCCCCC[C@@H]([C@H](CC(=O)O)C(=O)OC)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718717 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718717 SCANS=1 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 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SMILES=CC1=C(C(=C(C=C1OC)OC2=C(C(=C(C(=C2O)C)OC)C(=O)C)O)C(=O)C)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718727 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718727 SCANS=1 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 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BEGIN IONS TITLE=CCMSLIB00012718729 PEPMASS=287.09103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/298 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Lichexanthone [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718729 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718729 SCANS=1 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 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457.2225036621094 3181967.0 483.2018737792969 5766303.0 483.26922607421875 131060.2109375 501.2122497558594 25935506.0 END IONS BEGIN IONS TITLE=CCMSLIB00012718731 PEPMASS=455.170057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/300 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Lobaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)OC)O)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718731 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718731 SCANS=1 80.07823181152344 331667.90625 123.56837463378906 326203.75 133.10203552246094 1009208.625 152.19448852539062 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PEPMASS=429.154664 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/301 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Loxodellic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CC(CCC)=O)=CC(OC)=C1)C(OC2=CC(CCC)=C(C(O)=O)C(O)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718732 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718732 SCANS=1 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 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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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718733 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718733 SCANS=1 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 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718737 PEPMASS=369.169527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/308 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Melacarpic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(O)=O)C(CCCCCCC)=C(C2=C(C)C=C(OC)C=C2O3)C3=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718737 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718737 SCANS=1 131.31002807617188 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718738 PEPMASS=373.055615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/309 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Menegazziaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718738 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718738 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718739 PEPMASS=445.18595 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/310 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Merochlorophaeic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2OC)OC)CCC)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718739 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718739 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718740 PEPMASS=471.201491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/311 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=3-Methoxycolensoic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)CCCCC)OC)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718740 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718740 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718741 PEPMASS=511.124675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/312 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="3-Methoxy-2,4-di-O-methylgyrophoric acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718741 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718741 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718742 PEPMASS=347.076997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/313 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=5-Methoxylecanoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C(OC)C(O)=CC(O)=C1C(OC2=CC(O)=C(C(O)=O)C(C)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718742 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718742 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718743 PEPMASS=529.279446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/314 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methoxymicareic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(O)=O)C(CCCCCCC)=C(OC)C(OC2=CC(OC)=CC(CCCCCCC)=C2C(O)=O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718743 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718743 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718744 PEPMASS=387.071078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/315 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-Methoxypsoromic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C(C=C(C2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)OC)C)C(=O)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718744 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718744 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718745 PEPMASS=511.123751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/316 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=3-Methoxyumbilicaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718745 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718745 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718746 PEPMASS=443.206903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/317 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylanziaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(OC2=CC(CCCCC)=C(C(O)=O)C(OC)=C2)=O)C(CCCCC)=CC(O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718746 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718746 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718747 PEPMASS=372.943909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718758 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718759 PEPMASS=361.128265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/330 Scan.mzXML SEQ=*..* IONMODE=Positive 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IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="Methyl 2?,2""-di-O-methylgyrophorate" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718765 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718765 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718766 PEPMASS=459.237289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/337 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME="Methyl 2,2'-di-O-methylstenosporate" [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(OC)=O)C(OC)=CC(OC(C2=C(CCC)C=C(OC)C=C2OC)=O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718766 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718766 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718767 PEPMASS=403.174839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/338 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methyldivaricatic acid [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C(C(CCC)=CC(OC)=C1)=C1OC)OC2=CC(CCC)=C(C(O)=O)C(O)=C2 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718767 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718767 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718769 PEPMASS=347.11227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/341 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylevernic acid [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)OC)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718769 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718769 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718770 PEPMASS=471.201328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/342 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-O-Methylglomelliferic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=CC(CCCCC)=C(C(O)=O)C(O)=C1)C2=C(CC(CCC)=O)C=C(OC)C=C2OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718770 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718770 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718771 PEPMASS=481.113982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/343 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl gyrophorate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718771 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718771 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718772 PEPMASS=481.113541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/344 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2""-O-Methylgyrophoric acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718772 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718772 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718773 PEPMASS=481.113367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/345 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Methylgyrophoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718773 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718773 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718774 PEPMASS=209.045667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/346 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl haematommate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718774 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718774 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718775 PEPMASS=497.108978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/348 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Methylhiascic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718775 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718775 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718776 PEPMASS=497.107986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/349 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=5-O-Methylhiascic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718776 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718776 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718777 PEPMASS=497.107946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/350 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Methyl-3-hydroxygyrophoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718777 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718777 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718778 PEPMASS=389.123881 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/351 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl 3alpha-hydroxybarbatate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C1=C(C(CO)=C(C=C1C)OC)O)OC2=CC(C)=C(C(O)=C2C)C(OC)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718778 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718778 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718779 PEPMASS=375.108225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/352 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl 3alpha-hydroxy-4-O-demethylbarbatate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C1=C(C(CO)=C(C=C1C)O)O)OC2=CC(C)=C(C(O)=C2C)C(OC)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718779 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718779 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718780 PEPMASS=485.253711 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/353 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2?-O-Methylhyperlatolic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(OC)=CC(CCCCC)=C1C(OC2=CC(OC)=C(C(CCCCCCC)=C2)C(O)=O)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718780 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718780 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718781 PEPMASS=485.253379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/354 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-O-Methylhyperlatolic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=COC1=CC(CCCCC)=C(C(OC2=CC(O)=C(C(CCCCCCC)=C2)C(O)=O)=O)C(OC)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718781 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718781 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718782 PEPMASS=513.248321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/355 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Methylhyperolivetoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=CC(CCCCCCC)=C(C(O)=O)C(O)=C1)C2=C(CC(CCCCC)=O)C=C(OC)C=C2O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718782 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718782 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718783 PEPMASS=569.275879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/356 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylhyperphyllinic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718783 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718783 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718785 PEPMASS=405.073944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/358 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Methylhypophysciosporin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C1C2=C(C)C(Cl)=C(OC)C(C)=C2OC(C(C)=C(C(OC)=O)C(O)=C3C)=C3O1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718785 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718785 SCANS=1 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 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ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylimbricaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(OC2=CC(CCC)=C(C(O)=O)C(OC)=C2)=O)C(O)=CC(OC)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718788 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718788 SCANS=1 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 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INCHIAUX=PCNXXQFKKCZLLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718791 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718791 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718792 PEPMASS=515.299536 CHARGE=1 MSLEVEL=2 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718794 PEPMASS=331.082213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/367 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl lecanorate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC)O)O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718794 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718794 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718795 PEPMASS=331.082249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/368 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methyllecanoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(O)=CC(O)=C1C(OC2=CC(OC)=C(C(O)=O)C(C)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718795 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718795 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718796 PEPMASS=331.082554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/369 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-O-Methyllecanoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(O)=CC(OC)=C1C(OC2=CC(O)=C(C(O)=O)C(C)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718796 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718796 SCANS=1 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 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FILENAME=0863af318c3d49408fe36aa235c8908d/376 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl 2''-O-methylgyrophorate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718803 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718803 SCANS=1 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 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DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(OC)=O)C(C)=C(C2=C(C)C=C(OC)C=C2O3)C3=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718805 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718805 SCANS=1 129.07028198242188 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718806 PEPMASS=471.237762 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/379 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl 2-O-methylperlatolate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=CC(O)=C(C(OC)=O)C(CCCCC)=C1)C2=C(OC)C=C(OC)C=C2CCCCC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718806 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718806 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718807 PEPMASS=443.20668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/380 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl 2-O-methylstenosporate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(OC)=O)C(O)=CC(OC(C2=C(CCC)C=C(OC)C=C2OC)=O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718807 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718807 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718808 PEPMASS=541.243622 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/381 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylmicrophyllinic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CC(CCCCC)=O)=CC(OC)=C1)C(OC2=CC(CC(CCCCC)=O)=C(C(O)=O)C(OC)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718808 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718808 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718810 PEPMASS=359.112897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/383 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylnorbarbatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C)C(O)=CC(C)=C1C(OC2=C(C)C(OC)=C(C(O)=O)C(C)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718810 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718810 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718811 PEPMASS=459.201705 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/384 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4'-O-Methylnorcryptochlorophaeic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(O)=CC(CCCCC)=C1C(OC2=C(O)C(C(O)=O)=C(CCCCC)C=C2OC)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718811 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718811 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718812 PEPMASS=387.143845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/385 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-O-Methylnordivaricatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=CC(CCC)=C(C(O)=O)C(O)=C1)C2=C(CCC)C=C(O)C=C2OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718812 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718812 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718813 PEPMASS=431.169611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/386 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4'-O-Methylnorhomosekikaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(O)=CC(CCC)=C1C(OC2=C(O)C(C(O)=O)=C(CCCCC)C=C2OC)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718813 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718813 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718814 PEPMASS=345.097317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/387 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylnorobtusatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(C)=CC(O)=C1C)C(OC2=CC(C)=C(C(O)=O)C(OC)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718814 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718814 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718815 PEPMASS=403.13899 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/388 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4'-O-Methylnorsekikaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCC1=CC(OC)=C(OC(C2=C(CCC)C=C(O)C=C2O)=O)C(O)=C1C(O)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718815 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718815 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718816 PEPMASS=415.175163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/389 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2-O-Methylnorstenosporic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=CC(O)=C(C(O)=O)C(CCCCC)=C1)C2=C(CCC)C=C(O)C=C2OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718816 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718816 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718817 PEPMASS=583.290805 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/390 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylnorsuperphyllinic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718817 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718817 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718818 PEPMASS=359.112537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/391 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=2'-O-Methylobtusatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C)C(OC)=CC(C)=C1C(OC2=CC(OC)=C(C(O)=O)C(C)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718818 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718818 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718820 PEPMASS=485.217096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/393 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4-O-Methylolivetoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(OC)=CC(CC(CCCCC)=O)=C1C(OC2=CC(O)=C(C(O)=O)C(CCCCC)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718820 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718820 SCANS=1 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 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IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Methyl ovoate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718822 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718822 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718823 PEPMASS=445.18621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/397 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=4'-O-Methylpaludosic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C(C(CCC)=CC(O)=C1)=C1OC)OC2=C(OC)C=C(CCCCC)C(C(O)=O)=C2O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718823 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718823 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718824 PEPMASS=329.066271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/398 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=3-O-Methylpannaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(O)=C2C3=C(OC2=C1C(O)=O)C=C(OC)C(C(O)=O)=C3C 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718824 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718824 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718825 PEPMASS=299.090854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/399 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=1-O-Methylparietin [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(C1=C(C=C(OC)C=C1C2=O)OC)C3=C(O)C=C(C=C23)C 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718825 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718825 SCANS=1 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 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LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718870 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718870 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718871 PEPMASS=429.191201 CHARGE=1 MSLEVEL=2 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718873 PEPMASS=329.06632 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/449 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Nornotatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)C)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718873 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718873 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718874 PEPMASS=331.081857 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/450 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Norobtusatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(C)=CC(O)=C1C)C(OC2=CC(C)=C(C(O)=O)C(O)=C2)=O 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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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718876 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718876 SCANS=1 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 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718878 PEPMASS=371.039945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/454 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Norstictic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718878 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718878 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718879 PEPMASS=324.967865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/455 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Northiomelin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC(C=C1C)=C2C(C3=C(C(Cl)=CC(Cl)=C3OC2=C1O)O)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718879 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718879 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718880 PEPMASS=367.013733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/456 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Norvicanicin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C2C(=C(C(=C1Cl)O)C)OC3=C(C(=C(C(=C3C)Cl)O)C)OC2=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718880 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718880 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718881 PEPMASS=343.081194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/457 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Notatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)C)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718881 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718881 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718882 PEPMASS=345.096837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/458 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Obtusatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C(=C(C=C2C)OC)C)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718882 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718882 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718883 PEPMASS=471.201526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/459 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Olivetoric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)O)CC(=O)CCCCC)O)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718883 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718883 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718884 PEPMASS=423.107959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/460 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Orcinyl lecanorate [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718884 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718884 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718885 PEPMASS=481.112918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/461 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Ovoic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718885 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718885 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718886 PEPMASS=383.149087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/462 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Oxodidymic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(O[C@](CCC)(O)C2)=O)C2=C(C3=C(CCC)C=C(OC)C=C3O4)C4=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718886 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718886 SCANS=1 50.74824523925781 309959.40625 51.25675964355469 288292.4375 53.83726501464844 268243.75 83.95953369140625 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USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718896 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718897 PEPMASS=401.050563 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/473 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Peristictic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C(=O)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718897 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718897 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718898 PEPMASS=443.206951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/474 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Perlatolic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C(=O)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718898 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718898 SCANS=1 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 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FILENAME=0863af318c3d49408fe36aa235c8908d/478 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Physciosporin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)OC)O)C)OC2=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718902 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718902 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718903 PEPMASS=415.065981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/479 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Physodalic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C)O)C(=O)O)C)C=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718903 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718903 SCANS=1 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ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Physodic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCCCC)O)O)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718904 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718904 SCANS=1 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 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IONS BEGIN IONS TITLE=CCMSLIB00012718905 PEPMASS=441.191155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/481 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Picrolichenic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCC1=CC(=O)C=C(C12C3=C(C=C(C(=C3CCCCC)C(=O)O)O)OC2=O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718905 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718905 SCANS=1 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 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/483 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Pinastric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=COC1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=CC=C3)\C(=O)OC)/OC2=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718907 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718907 SCANS=1 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 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USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718908 SCANS=1 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 END IONS BEGIN IONS 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718910 PEPMASS=291.066007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/486 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Polyporic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718910 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718910 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718911 PEPMASS=313.03517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/487 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Porphyrilic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C2C3=C(C=C(C4=C3COC4=O)O)OC2=C1C(=O)O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718911 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718911 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718912 PEPMASS=381.227508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/488 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Praesorediosic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C1O[C@H](CCCCCCCCCCCCCOOC=C)C(C(O)=O)=C1C 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718912 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718912 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718913 PEPMASS=373.055517 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/489 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Protocetraric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718913 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718913 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718914 PEPMASS=367.248357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/490 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Protoconstipatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=C[C@@H](CCCCCCCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718914 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718914 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718915 PEPMASS=323.222713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/491 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=allo-Protolichesterinic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCCCCCCCCC[C@H]1[C@H](C(=C)C(=O)O1)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718915 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718915 SCANS=1 51.0002326965332 346983.59375 60.92522430419922 333487.40625 65.01287841796875 388557.1875 235.2438507080078 405730.78125 279.2328186035156 7394285.5 323.222900390625 23108020.0 END IONS BEGIN IONS TITLE=CCMSLIB00012718916 PEPMASS=323.22266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/492 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Protolichesterinic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718916 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718916 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718917 PEPMASS=401.123721 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/493 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Pseudocyphellarin A [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718917 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718917 SCANS=1 55.018917083740234 118065.3046875 55.27223205566406 6832.58935546875 68.9983139038086 69299.953125 77.0396499633789 12270.595703125 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SMILES=CC1=C(C(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC)O)C)O)CO)O)C 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718918 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718918 SCANS=1 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 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USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718919 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718920 PEPMASS=357.060902 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/496 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Psoromic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718920 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718920 SCANS=1 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 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INCHIAUX=WRHGFSYRCKIXSB-JQIJEIRASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718921 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718921 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718923 PEPMASS=307.060843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/499 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Pulvinic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=C1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=CC=C3)\C(=O)O)/OC2=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718923 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718923 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718925 PEPMASS=485.035789 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/501 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Quaesitic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718925 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718925 SCANS=1 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 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USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718926 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718927 PEPMASS=385.258733 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/503 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Rangiformic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCCCCCCCCCC[C@@H]([C@H](CC(=O)O)C(=O)O)C(=O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718927 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718927 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718930 PEPMASS=195.065958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/506 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Rhizonic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C(=C1C(=O)O)O)C)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718930 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718930 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718931 PEPMASS=325.237937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/507 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Roccellaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCCCCCCCCC[C@@H]1[C@H]([C@@H](C(=O)O1)C)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718931 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718931 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718932 PEPMASS=299.222341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/508 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Roccellic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CCCCCCCCCCCC[C@H]([C@H](C)C(=O)O)C(=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718932 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718932 SCANS=1 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 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IONS BEGIN IONS TITLE=CCMSLIB00012718934 PEPMASS=351.050585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/510 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Russulone [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C2C(C=C(C)OC2=O)=CC(C(C3=CC(OC)=CC(O)=C43)=O)=C1C4=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718934 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718934 SCANS=1 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 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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 END IONS BEGIN IONS TITLE=CCMSLIB00012718959 PEPMASS=329.066327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/537 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Subnotatic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C1C2=C(C)C=C(OC)C=C2OC(C(C)=C(C(O)=O)C(O)=C3)=C3O1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718959 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718959 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718960 PEPMASS=403.139198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/538 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Subpaludosic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=C(O)C=C(CCC)C(C(O)=O)=C1O)C2=C(CCC)C=C(O)C=C2OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718960 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718960 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718961 PEPMASS=413.160037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/539 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Subpicrolichenic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(O)=O)C(CCCCC)=C2C(OC(C23C(CCC)=CC(C=C3OC)=O)=O)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718961 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718961 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718962 PEPMASS=343.045431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/540 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Subpsoromic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=CC(=CC(=C3O2)C(=O)O)OC)C=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718962 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718962 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718963 PEPMASS=389.12328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/541 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Subsekikaic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=O=C(OC1=C(OC)C=C(CCC)C(C(O)=O)=C1O)C2=C(C)C=C(OC)C=C2O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718963 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718963 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718964 PEPMASS=387.143983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/542 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Subsphaeric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=CC(OC)=CC(C)=C1C(OC2=CC(O)=C(C(O)=O)C(CCCCC)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718964 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718964 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718965 PEPMASS=345.060413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/543 Scan.mzXML SEQ=*..* IONMODE=Positive ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Subvirensic acid [M+H]+ PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)C=O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718965 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718965 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718966 PEPMASS=473.071787 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/544 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Succinprotocetraric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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) 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718966 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718966 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718967 PEPMASS=555.295813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/546 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Superconfluentic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC1=C(C(CC(CCCCCCC)=O)=CC(OC)=C1)C(OC2=CC(CCCCCCC)=C(C(O)=O)C(OC)=C2)=O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718967 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718967 SCANS=1 60.15155792236328 17622.021484375 60.75182342529297 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/558 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,4,5-Trichlorolichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C2C(OC3=C(Cl)C(OC)=C(Cl)C(O)=C3C2=O)=C(Cl)C(OC)=C1 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718977 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718977 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718978 PEPMASS=372.943909 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/559 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,5,7-Trichloro-3-O-methylnorlichexanthone or Capistratone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=COC(C=C1OC2=C(C(O)=C(Cl)C(C)=C32)Cl)=C(C(O)=C1C3=O)Cl 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718978 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718978 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718979 PEPMASS=372.943787 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/560 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,5,7-Trichloro-6-O-methylnorlichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=ClC(C(OC)=C(Cl)C(C)=C12)=C2OC(C(C1=O)=C3O)=CC(O)=C3Cl 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718979 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718979 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718980 PEPMASS=358.928131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/561 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,4,7-Trichloronorlichexanthone" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=OC(C(Cl)=C1OC2=CC(O)=C(Cl)C(C)=C32)=C(C(O)=C1C3=O)Cl 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718980 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718980 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718981 PEPMASS=525.139543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/562 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME="2,4,5-Tri-O-methylhiascic acid" [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718981 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718981 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718982 PEPMASS=481.112996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/563 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Umbilicaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718982 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718982 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718983 PEPMASS=455.352688 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/564 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Ursolic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718983 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718983 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718984 PEPMASS=343.081418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/565 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Usnic acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718984 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718984 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718985 PEPMASS=313.035152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/566 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Variolaric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C4C(=C3)COC4=O)O)O 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718985 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718985 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718986 PEPMASS=429.081851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/567 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Verrucigeric acid [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=CC(=C2COC(OC3C4=C(C(=C(C5=C4OC2=C1C(=O)O5)C)O)C(=O)O3)(C)O)OC 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718986 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718986 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718987 PEPMASS=381.029572 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/568 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Vicanicin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle SMILES=CC1=C2C(=C(C(=C1Cl)O)C)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718987 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718987 SCANS=1 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 END IONS BEGIN IONS TITLE=CCMSLIB00012718988 PEPMASS=545.144973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=41.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=0863af318c3d49408fe36aa235c8908d/569 Scan.mzXML SEQ=*..* IONMODE=Negative ORGANISM=ELIXDB-LICHEN-DATABASE NAME=Vioxanthin [M-H]- PI=Chooi DATACOLLECTOR=J Bracegirdle 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 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 PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=2 SPECTRUMID=CCMSLIB00012718988 USI=mzspec:GNPS:ELIXDB-LICHEN-DATABASE:accession:CCMSLIB00012718988 SCANS=1 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 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