BEGIN IONS TITLE=CCMSLIB00010007697 PEPMASS=308.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=N-acetylanonaine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)N1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3 INCHI=InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3 INCHIAUX=XVIHBNVDAPQBRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007697 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007697 SCANS=1 86.059196 1142.189941 152.061005 758.070007 163.053696 1217.859985 165.069107 5587.080078 172.169006 605.580017 176.061295 2998.73999 178.076797 20275.589844 187.054001 3205.51001 189.069 88191.390625 191.084396 299796.15625 193.063507 607.340027 193.099197 17729.130859 200.061295 5214.839844 201.068893 51152.660156 202.0755 27891.570312 203.084106 46206.25 205.063202 2548.060059 206.071594 3723.580078 207.0793 10614.410156 208.083603 2063.0 208.111099 335.640015 209.058395 446.450012 216.083801 563.669983 217.063507 951.780029 217.086899 2067.110107 218.071793 7198.120117 218.095505 6109.189941 219.079498 410248.75 219.104202 1491.219971 221.058594 6219.379883 221.093796 25919.310547 231.079605 19300.660156 233.093903 5725.47998 234.0672 6142.370117 236.079803 1576.76001 236.105896 35272.140625 237.109207 6021.040039 242.095901 3634.300049 247.074707 15275.259766 249.059906 4591.049805 249.089996 2554205.0 249.235001 30268.740234 249.331299 212.679993 252.099701 2230.72998 255.153595 294.779999 260.106293 5856.589844 261.089386 1020.090027 263.105011 760.299988 264.101196 2077.699951 266.116699 70686.296875 273.092499 614.849976 278.116913 18523.710938 279.1008 65128.070312 290.117889 770.98999 291.100891 16583.039062 293.01001 509.549988 296.127106 1836.530029 306.111694 4203.830078 308.095306 3343.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007698 PEPMASS=287.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=(+)-oxypeucedanin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1([C@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C INCHI=InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1 INCHIAUX=QTAGQHZOLRFCBU-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007698 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007698 SCANS=2 89.0373 10879.040039 90.045097 11672.30957 102.045403 1577.689941 115.0532 1927.099976 117.0327 2737.76001 118.040497 77086.703125 128.024796 960.299988 129.031693 680.659973 133.063507 1086.050049 143.048203 1603.119995 145.027496 137509.671875 145.064301 358.089996 146.034897 154049.6875 156.020004 6572.859863 158.035004 788.039978 161.058701 5670.779785 163.0383 1235.119995 171.043106 13044.860352 173.022293 216039.375 173.059006 1492.939941 174.030106 1275752.75 174.151093 14258.650391 174.184799 227.529999 174.230194 310.619995 174.280594 286.940002 184.014603 744.02002 185.057999 429.779999 185.095093 842.340027 187.038101 49268.980469 189.017502 837.130005 189.053696 16641.050781 190.024704 850.380005 195.079803 1633.25 198.065094 704.859985 199.038193 27552.070312 200.992905 2971.310059 201.017303 1012505.6875 201.146698 7027.819824 201.994507 9677.450195 202.025101 7611863.5 202.114395 59967.480469 202.156296 197961.9375 202.194794 45201.230469 202.243393 68814.289062 202.296402 60759.5 202.344803 29566.640625 202.381897 10344.669922 202.430603 25088.509766 202.481598 9850.910156 202.532104 1208.890015 202.657394 398.070007 202.847 490.350006 203.052002 395.51001 205.012207 1151.25 207.029907 350.820007 213.054001 2429.189941 213.090103 3671.939941 214.050003 1064.0 214.062393 853.890015 215.033005 398105.03125 217.048401 142004.5625 218.020294 3322.370117 219.028107 19235.880859 223.074203 1895.150024 226.060806 997.23999 227.033295 37269.628906 228.073395 538.309998 229.048203 4905.069824 231.100006 491.649994 231.945694 394.440002 231.966003 2196.030029 233.043793 5378.259766 233.961304 623.330017 240.040405 320.75 241.047607 1251.23999 241.085403 17196.269531 242.044205 10069.980469 242.973007 470.429993 244.0354 1144.48999 245.043594 8056.459961 245.979706 213.470001 251.070206 3531.389893 253.048492 1141.630005 254.057404 1690.550049 256.262695 3800.449951 257.94519 644.02002 258.087006 1614.660034 259.060211 559.859985 259.962097 1182.5 261.955994 220.830002 266.971802 441.420013 270.034698 873.299988 273.075409 2009.5 273.977386 1539.130005 275.054993 246.740005 275.972504 549.98999 277.972412 511.399994 281.047485 590.900024 286.082703 98345.648438 287.010803 4368.52002 287.049103 20092.660156 287.09079 16631660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007699 PEPMASS=245.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=piceatannol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007699 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007699 SCANS=3 77.0373 2430.75 79.053001 1064.829956 81.031998 727.719971 91.053299 464.459991 107.047997 75928.929688 109.027199 2193.080078 111.042999 2681.830078 115.053101 5219.759766 117.032501 709.909973 121.027199 3440.199951 123.042999 26431.939453 127.053001 2384.02002 128.060699 7145.040039 129.068207 5474.25 131.047897 3552.0 131.084396 1604.709961 133.027405 1216.609985 134.035294 1788.430054 135.042892 73057.828125 136.050003 27326.169922 137.022003 2173.350098 137.057495 7543.22998 139.053101 2130.949951 142.073105 1045.569946 143.047501 1684.160034 143.084305 2890.25 145.063293 1469.079956 147.043106 2478.179932 149.022903 594.700012 150.045197 643.299988 151.052902 4706.27002 152.060806 22952.720703 153.068207 36598.570312 155.048599 1002.950012 157.063507 12693.580078 159.042297 571.190002 159.079102 1155.75 160.050797 1702.219971 161.058502 14791.629883 163.037201 1026.810059 165.068207 852.469971 167.048706 432.519989 169.063507 19844.830078 170.068695 4289.540039 171.042603 474.589996 171.078995 10989.759766 173.058701 16189.929688 175.074203 1838.22998 180.055603 475.029999 181.063507 98502.078125 184.050507 5458.620117 185.058304 9551.379883 187.038101 5339.990234 187.074295 1558.290039 189.090302 593.700012 197.058502 85760.796875 199.073898 123178.289062 201.053406 2415.290039 203.069199 4826.859863 209.058502 26474.859375 211.072906 1080.959961 212.0466 203.0 213.053497 7797.930176 214.058899 1981.670044 215.069397 12248.200195 217.084503 2837.379883 221.058807 1406.439941 226.060104 11993.0 227.068893 67785.203125 229.081299 1796.449951 230.051193 841.099976 231.063797 64870.929688 239.069595 3206.129883 241.048096 3794.01001 243.063797 88559.523438 245.054504 1841.630005 END IONS BEGIN IONS TITLE=CCMSLIB00010007700 PEPMASS=646.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aconitine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-XTHSEXKGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007700 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007700 SCANS=4 202.078506 363.480011 350.175507 3997.679932 357.168396 792.109985 368.185699 156574.109375 376.247803 2193.879883 387.180115 601.330017 404.243713 8968.030273 458.201691 400.76001 465.211304 323.380005 476.244202 22818.390625 503.826813 134.550003 507.205109 1247.280029 516.852112 136.0 522.250305 22122.599609 526.280884 663482.0 536.265076 276933.875 542.513 135.779999 554.276001 828859.3125 564.261108 2424.800049 572.781189 282.700012 582.272583 2705.02002 586.450073 12080.669922 586.592224 76021.476562 586.675171 128035.921875 586.765381 89035.921875 586.848511 37349.390625 586.911926 21479.990234 586.993591 34720.75 587.081116 12640.290039 587.167297 2608.449951 587.529175 62249.558594 590.316589 6658.200195 594.684998 220.009995 596.286987 435146.75 615.301819 124401.132812 628.314209 119140.101562 630.377014 2806.159912 642.740601 427.190002 643.295227 354.450012 645.874023 12093.0 645.987793 39846.941406 646.13623 79695.773438 646.200684 1185744.25 646.241089 738825.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007701 PEPMASS=268.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=adenosine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007701 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007701 SCANS=5 92.023499 1103.219971 94.039299 4751.009766 109.050598 1497.400024 119.034698 69782.09375 136.037094 4986.799805 136.061096 2237437.0 136.135101 2595.719971 136.168793 46258.558594 136.199493 7573.259766 136.240494 12325.900391 136.2836 10531.120117 136.322495 3209.709961 136.3936 2904.320068 150.076401 863.02002 152.056702 744.539978 178.072296 555.049988 189.981506 326.910004 248.993896 3012.100098 250.093399 439.26001 262.002014 1072.25 268.075104 1533.569946 END IONS BEGIN IONS TITLE=CCMSLIB00010007702 PEPMASS=353.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ajmalicine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007702 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007702 SCANS=6 83.012001 733.789978 89.037804 1065.930054 91.053497 5402.959961 93.0569 784.280029 103.053299 2107.459961 105.069099 4002.370117 106.064697 2436.72998 108.042999 1914.319946 108.080101 102362.078125 109.064201 5982.049805 115.053596 214698.953125 116.047798 3780.790039 117.069 371456.28125 119.049103 2355.550049 120.080002 5118.850098 121.064003 6375.0 122.022903 20201.830078 122.096001 1476.119995 124.038696 259851.375 127.053497 256138.875 128.051193 102284.726562 128.061401 52914.390625 129.068695 33192.511719 130.064606 123757.109375 131.048401 1585.099976 132.080002 18864.400391 133.064407 4287.779785 134.095795 16492.630859 135.102493 4362.180176 136.075104 5517.660156 139.054001 1267.680054 140.048706 3312.459961 141.056702 5828.259766 141.069595 897.900024 142.064606 59556.269531 143.051804 1681.459961 143.072296 865060.875 143.088898 902.969971 144.053299 11611.389648 144.080093 23740614.0 144.154495 275262.0 144.190796 634052.375 144.223694 169438.453125 144.264893 261758.234375 144.309601 217971.796875 144.350403 115205.976562 144.382401 68936.226562 144.422607 106123.273438 144.465805 60152.238281 144.508194 21039.949219 144.578598 6302.02002 144.619095 23950.019531 144.6716 5285.680176 144.724701 2076.540039 144.773605 13015.410156 144.931305 1304.25 146.058594 4584.689941 147.066895 3585.159912 148.074799 2720.449951 148.110703 444.339996 149.059006 5162.779785 150.055496 2344.409912 150.090698 36218.441406 151.054092 1197.839966 152.070404 19114.970703 153.054092 1866.569946 154.064499 115801.40625 156.080002 384959.0625 158.059601 11180.849609 158.095596 451498.875 160.075195 6313.0 160.112595 671.950012 161.059296 12017.610352 162.090607 114015.921875 163.054901 1314.550049 164.069794 46978.378906 167.071198 242237.859375 168.0793 225828.09375 168.101593 1739.47998 170.059402 7141.72998 170.095505 701247.5 172.110992 10556.0 173.106796 1805.430054 176.068298 13738.839844 178.085403 2598948.75 179.068298 10149.830078 182.059402 8051.850098 182.095505 733260.375 184.074203 8926.860352 184.112396 2220.48999 186.110794 3235.0 189.069107 1090.459961 190.064499 2795.330078 190.085495 141654.90625 191.072006 38689.480469 192.101303 8603.509766 194.059799 5915.470215 194.095596 277486.78125 194.116898 171159.75 196.074402 17769.240234 198.055298 413.679993 198.090897 1940.119995 198.127396 29324.900391 199.122406 229089.515625 202.074799 1645.290039 204.080093 102360.132812 204.101501 2383.169922 206.095505 214201.828125 207.068604 2937.070068 208.074203 45897.589844 208.098694 368793.25 209.080399 4727.359863 209.115799 16126.0 210.086899 34247.230469 210.111694 4509911.5 210.133698 1094.300049 210.2444 35116.058594 212.070801 1676.219971 214.064804 1038.819946 215.072601 2648.389893 216.079193 6585.390137 217.087799 152353.0625 219.0672 1563.349976 219.102295 110246.203125 220.075195 33157.761719 221.081207 19234.439453 221.116104 15000.730469 222.054901 2794.429932 222.088394 41280.460938 222.112198 1939510.75 222.133301 7102.25 223.115906 239845.0 224.070206 23614.900391 224.107101 270219.3125 224.143906 14919.480469 225.138 120678.539062 226.083801 4016.870117 228.079498 4015.97998 228.1026 260.640015 230.095993 53898.738281 232.075607 3349.320068 232.110992 131712.109375 233.082306 20038.339844 234.090607 219833.328125 234.126801 312209.59375 236.069901 6772.459961 236.105606 49523.429688 236.141907 102495.0625 238.085495 20280.560547 238.121307 1478.459961 238.145599 1092.160034 239.118195 408.380005 239.152893 1608.150024 240.101105 88477.78125 241.086304 4043.530029 244.075302 1675.290039 244.110794 12243.519531 245.082397 9435.820312 246.089706 51140.980469 246.126495 51531.261719 248.070297 15149.400391 248.105804 72422.15625 248.142807 78092.296875 250.085693 114366.796875 250.121796 450186.6875 251.153503 378400.5 252.101105 1710773.5 253.168701 68714.648438 254.087402 1483.530029 254.116302 442638.6875 255.149399 671.549988 257.084106 862.590027 258.088196 2906.98999 258.127014 25953.609375 259.095306 8733.040039 260.069305 2424.719971 260.106293 186037.78125 262.085388 13605.139648 262.12149 103967.882812 263.091309 22978.550781 263.153503 1293.819946 264.099701 20692.150391 264.137207 270629.53125 265.096588 4485.850098 265.169312 27313.490234 266.116394 117980.898438 268.091614 210.179993 270.112305 1517.47998 271.093689 1340.410034 273.096405 990.359985 274.086609 1974.099976 275.092407 20094.5 275.123199 18155.740234 275.154694 14850.30957 276.137604 173633.125 277.134491 159768.828125 277.169403 14864.259766 278.117004 1220937.25 279.149414 20429.269531 280.093903 460.649994 281.163696 479.970001 282.111603 12548.070312 283.156799 681.72998 284.096802 3626.570068 284.127289 1739278.25 287.122894 2007.52002 288.125397 3025.72998 289.106293 2082.530029 290.116913 41389.890625 291.149689 7435.950195 292.132294 608551.375 292.160614 452.410004 293.16391 610935.875 296.127411 1061.699951 302.116913 1709.75 303.14859 254694.265625 304.133392 449788.71875 309.160095 46614.75 310.143188 294833.8125 318.148499 27433.070312 321.127594 16659.859375 321.159088 4717622.5 321.187897 979.820007 324.158813 481249.96875 325.191986 4961.609863 333.158813 697.190002 334.142395 1245.209961 335.174896 286943.625 336.159485 777740.125 349.155487 733.900024 351.170105 40975.558594 353.09491 115471.523438 353.132385 126003.53125 END IONS BEGIN IONS TITLE=CCMSLIB00010007703 PEPMASS=138.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=p-aminobenzoic acid [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=CC=C1C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007703 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007703 SCANS=7 65.037498 6705.620117 75.021797 981.969971 77.037804 63416.058594 92.048798 14375.969727 93.033096 1222.959961 93.056503 42113.859375 94.0644 138356.703125 95.048599 1230.219971 118.0644 4599.689941 120.043701 113116.679688 121.027702 15431.019531 134.059296 1004.450012 137.046295 1949.939941 138.030304 2697.179932 END IONS BEGIN IONS TITLE=CCMSLIB00010007704 PEPMASS=118.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=betaine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[N+](C)(C)CC(=O)[O-] INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007704 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007704 SCANS=8 58.063999 5488.220215 118.063599 4006.649902 118.085403 1262845.625 END IONS BEGIN IONS TITLE=CCMSLIB00010007705 PEPMASS=421.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=rhaponticin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007705 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007705 SCANS=9 77.037498 736.419983 107.048203 62901.078125 110.035797 582.97998 111.042702 728.72998 115.053299 4419.290039 121.063904 15759.570312 122.066704 507.5 123.043198 6788.27002 124.051399 945.0 125.058998 762.830017 127.053596 1500.930054 128.061096 20912.179688 129.068405 10239.519531 131.084595 3280.199951 133.027695 1186.97998 134.035202 6951.779785 135.043106 105656.539062 137.058701 9462.419922 139.053497 653.559998 141.068497 5615.97998 143.048401 1538.369995 143.084396 6733.509766 149.058807 37310.890625 150.044907 1801.660034 152.061096 85092.320312 153.068497 101470.578125 155.048294 1624.599976 157.063904 36661.660156 159.042801 2323.0 160.050598 2744.52002 161.058594 6264.680176 163.053802 1772.48999 163.074493 1032.109985 165.069 5004.450195 169.064102 11583.75 171.079498 39719.480469 173.058701 4732.589844 175.074402 10571.450195 180.056 1646.599976 181.063797 356752.9375 183.076508 2526.51001 184.050995 11186.700195 185.095306 1093.449951 187.074295 5244.240234 189.090698 781.950012 192.079895 526.52002 193.063202 260.440002 195.080093 6370.740234 197.058899 52705.320312 199.074203 532335.5 201.053894 10371.490234 202.059296 654.659973 203.105896 891.700012 205.064102 544.859985 208.051498 1080.540039 209.058899 71849.03125 210.064606 18474.640625 211.073105 8645.980469 213.053497 1142.52002 213.090103 63638.828125 215.069305 6870.410156 217.0849 3221.649902 222.092606 330.869995 223.074493 13816.759766 225.053604 9340.179688 226.0616 35968.03125 227.069199 373514.40625 229.048996 1124.109985 231.100998 6807.72998 239.069397 694.460022 240.077194 1175.189941 241.085205 71919.0 243.064606 8971.959961 244.072098 17816.990234 250.088806 179.339996 251.069397 2666.169922 251.069397 3041.040039 255.101105 728.169983 258.087799 212038.359375 259.067413 17879.949219 259.09549 6841347.0 259.242615 26123.960938 263.069489 447.670013 263.106995 312.0 269.079498 1242.680054 271.095795 57324.539062 279.094208 2359.48999 281.0802 325.790009 283.095795 47042.78125 293.080292 1046.969971 295.096008 16085.410156 297.110992 3353.169922 298.114807 284.140015 299.090515 2636.929932 301.106415 23289.900391 307.096191 3726.889893 313.106689 1004.039978 317.079987 227.110001 319.095612 590.049988 321.111298 1615.410034 323.093506 227.690002 325.106506 46259.878906 327.114105 974.289978 339.122314 770.599976 343.115204 385.149994 349.106201 4538.009766 355.117188 2063.610107 356.121613 646.140015 367.117096 19615.089844 385.127686 58420.75 403.138092 59318.441406 421.111115 3438.350098 END IONS BEGIN IONS TITLE=CCMSLIB00010007706 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=codeine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 INCHIAUX=OROGSEYTTFOCAN-DNJOTXNNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007706 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007706 SCANS=10 91.053497 1026.469971 103.053596 642.450012 115.053596 4390.359863 121.064201 3384.050049 122.035004 399.779999 127.053596 1972.160034 128.061203 5587.290039 129.068695 4151.850098 131.049194 1758.550049 131.085495 1327.75 132.080399 1964.829956 134.095596 258.130005 137.059204 20325.410156 141.069305 13653.959961 143.048492 1658.060059 143.085098 1009.119995 144.056503 26494.75 144.080307 2527.300049 146.035599 958.880005 147.080093 790.070007 148.0737 837.869995 149.059692 862.929993 150.046494 864.539978 150.090897 547.76001 151.053802 2103.110107 151.074799 1914.849976 152.061295 15952.320312 153.069107 52420.519531 155.048996 4000.469971 155.084702 70813.351562 156.056198 10614.0 157.063507 6314.549805 158.071396 9574.44043 158.096603 1440.050049 159.043106 2363.429932 159.079605 32292.210938 160.050903 1789.119995 160.078293 7428.259766 161.059097 80568.492188 162.090607 3357.52002 163.075394 1691.540039 164.070099 5049.200195 165.069305 185847.90625 167.049301 302.299988 167.084106 12756.019531 168.056503 21121.820312 169.063095 9256.849609 169.100601 1613.650024 170.0354 425.649994 170.071396 4594.52002 170.095703 1363.839966 171.043594 3044.139893 171.079803 72580.953125 172.0513 9436.339844 173.093704 6610.589844 174.066696 7190.759766 175.074402 53315.550781 177.052902 1236.25 179.086594 18402.400391 180.056198 1364.530029 180.100693 15295.040039 181.064102 104666.65625 183.044006 10024.070312 183.079605 226347.828125 185.058807 37908.878906 185.094299 9741.080078 187.0746 111008.34375 187.111298 26704.759766 189.0896 2027.650024 190.0784 8004.569824 191.084702 39943.300781 192.057007 749.960022 192.100601 30522.210938 193.064194 91974.648438 194.071106 87782.929688 196.050797 648.02002 196.083694 4536.640137 197.059296 7497.02002 197.095306 38871.699219 198.066803 20881.509766 199.0746 291066.0625 201.052902 2702.300049 201.089005 39747.429688 202.077103 8538.120117 205.064301 7254.02002 205.100494 2067.030029 206.0979 403.179993 207.079605 29961.109375 208.051697 1893.819946 209.059097 51966.308594 209.095398 27546.830078 210.066193 33236.550781 211.074402 48476.730469 211.107697 1198.099976 212.046906 267.170013 212.081406 25784.300781 213.053696 1823.939941 213.090103 80080.359375 213.126907 1525.689941 214.061493 949.719971 215.074005 4803.029785 215.106003 807952.0625 215.239395 2763.969971 218.072006 3860.290039 219.079697 38346.210938 220.086197 19506.669922 220.111694 3315.040039 221.059296 15336.799805 221.0952 55578.988281 222.128098 1863.880005 223.074799 82181.992188 223.110306 4471.419922 224.108398 1885.569946 225.054001 5374.299805 225.090302 443648.1875 227.069199 12444.269531 230.117096 4825.25 233.095993 1986.97998 234.090607 4840.580078 235.075195 4110.660156 236.082596 22196.109375 237.089203 36316.691406 237.126099 962.809998 238.123596 912.190002 239.070206 6854.100098 239.104996 21860.300781 239.129898 3538.899902 241.085297 142068.3125 241.121399 19330.919922 243.100906 467375.84375 248.106796 7401.75 249.088593 1091.880005 250.097 5942.75 250.121994 29390.779297 251.1064 88930.929688 253.121094 87613.648438 254.092606 3336.48999 254.153793 2518.25 257.140411 2535.800049 258.119202 193.800003 264.102692 492.76001 265.120605 6743.660156 266.117096 222734.03125 270.119385 4142.890137 272.128113 4857.919922 272.164093 2431.790039 280.132996 4302.049805 282.148193 417547.09375 284.126709 659.469971 285.135803 14004.179688 286.142303 8004.370117 298.143311 11828.299805 300.077515 31722.789062 300.12149 26152.470703 300.158905 27667802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007707 PEPMASS=400.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=colchicine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007707 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007707 SCANS=11 100.038399 1653.349976 119.047798 262.0 125.0597 858.130005 127.053802 684.169983 128.061096 866.090027 130.065598 742.580017 131.048904 763.890015 133.0522 292.0 136.075607 408.839996 137.058899 12664.519531 138.054703 1875.469971 139.053696 2904.379883 140.070496 1487.339966 141.069305 1953.449951 145.064301 4717.529785 147.042801 472.690002 147.066696 849.710022 148.050797 1094.219971 148.0755 526.130005 149.059097 697.590027 150.053894 4408.47998 151.074799 4301.919922 152.060699 13080.799805 153.068893 4438.740234 155.049393 1792.829956 155.069901 2707.22998 158.059402 1308.459961 159.079895 763.599976 160.050293 832.73999 160.0755 6937.720215 161.058594 1742.319946 162.052399 676.659973 162.091003 380.359985 163.054001 6457.529785 163.074295 1595.780029 164.071198 2053.600098 165.069901 18198.800781 166.061905 2998.47998 166.084595 5579.72998 167.069794 6648.379883 168.056503 2341.939941 168.077393 1774.119995 169.063797 3275.550049 171.079895 510.200012 172.075195 438.079987 173.058899 10208.259766 173.083893 527.869995 174.091705 1362.079956 175.075302 3632.47998 176.069199 30170.779297 177.054001 2646.280029 177.090302 1687.73999 179.085205 4166.310059 180.057007 1536.219971 180.079193 2975.290039 181.063904 8735.330078 181.085098 49704.078125 182.070908 2844.709961 183.042999 611.409973 184.0513 2309.120117 184.075607 920.809998 186.066299 521.869995 187.074005 1973.959961 188.069595 6601.919922 188.082504 21476.279297 189.070297 6548.600098 190.062607 3430.699951 191.070297 38289.199219 192.056 3155.840088 193.086899 5467.450195 193.101395 980.190002 195.043503 571.47998 195.1017 2952.939941 196.051605 1006.570007 196.073395 1293.0 196.086197 5760.419922 197.059494 5427.720215 197.095398 2939.709961 198.065796 3881.25 199.074097 4128.640137 200.070496 1370.189941 201.054703 782.26001 201.080002 485.019989 202.084793 6300.339844 203.069901 2251.939941 203.093002 25865.119141 204.065506 10199.530273 204.079102 7538.790039 205.064804 38524.71875 205.0849 18571.820312 206.093002 10841.870117 207.100601 39204.171875 208.051605 2811.580078 208.105698 2445.040039 209.058899 7245.100098 209.094406 11832.910156 210.066406 6064.209961 210.097397 3117.449951 211.0746 11422.410156 211.111404 2387.889893 212.046997 1843.390015 212.081299 13217.009766 214.061996 392.649994 215.069794 1270.719971 216.077194 2967.689941 217.064606 3391.060059 217.085297 1755.780029 218.075806 7279.990234 218.093994 3113.75 219.085999 81254.390625 220.051407 3187.790039 220.0728 3382.399902 221.059296 9245.389648 222.065796 6897.319824 222.110703 25773.419922 223.074707 56287.210938 225.054596 8205.0 225.088806 40712.800781 227.069595 26467.5 227.102997 9811.5 229.084305 5116.22998 231.081894 2551.929932 231.100204 8037.589844 232.0755 725.380005 232.095901 5833.089844 233.059494 5925.799805 233.082001 2388.399902 234.0672 18598.400391 234.089005 11323.919922 234.111603 217520.875 235.0746 106576.578125 236.045898 2343.02002 237.054092 9812.540039 237.089401 76631.742188 238.060593 3700.98999 238.121796 333.26001 239.069901 12266.900391 239.105301 106535.1875 240.076797 24870.490234 241.084702 32344.460938 242.092194 63857.660156 243.065002 2982.570068 244.098907 950.200012 245.080399 2101.330078 245.104401 23472.220703 246.074402 1700.630005 247.036301 879.919983 247.075195 15825.469727 247.098206 7835.410156 248.082108 30853.369141 249.054993 3469.459961 249.089706 95645.34375 249.114899 625.419983 250.0616 6856.459961 250.095795 116965.851562 250.123596 453.929993 251.069901 159277.9375 251.104095 160216.15625 252.038696 351.390015 253.048599 5826.100098 253.083694 103476.460938 253.117798 53855.378906 255.064896 44049.601562 255.100296 121134.59375 255.135193 3738.949951 257.039215 360.73999 257.079407 5021.160156 257.114899 37724.96875 258.088287 20106.009766 259.095001 2835.810059 261.098602 12082.669922 262.062408 14446.009766 262.087402 13157.389648 263.040894 535.150024 263.070007 114460.609375 263.095306 19755.529297 264.040497 1105.689941 264.10141 40105.980469 265.046814 2740.169922 265.085388 92872.453125 265.109802 49132.25 266.042297 649.340027 266.092804 143000.03125 267.066315 8227.700195 267.100708 750146.25 267.125702 13375.830078 268.072388 19761.300781 269.080414 45599.691406 270.087708 92540.59375 270.122009 108135.828125 271.094391 72576.109375 273.111115 46614.429688 274.154388 178.009995 275.094299 1340.430054 276.077789 10458.900391 276.100403 6516.879883 276.122009 20436.240234 277.046112 555.890015 277.085907 147018.59375 277.110687 22477.939453 278.092102 847279.8125 279.064911 143227.75 279.125092 16350.799805 281.04361 2599.26001 281.078613 55087.898438 281.115997 496145.21875 282.123688 1958706.625 282.277588 11267.379883 283.061005 1742.290039 283.095795 448754.4375 284.048309 462.940002 285.076385 16702.519531 285.111298 980147.875 286.145111 2247.429932 287.0914 56760.730469 287.158112 177.089996 288.12381 8676.0 289.107513 272.48999 289.142914 4495.830078 290.117004 477.779999 291.099609 5823.419922 291.12439 1706.329956 292.102203 342876.03125 293.079407 37683.070312 294.050293 884.02002 294.0914 306591.125 295.059387 2923.580078 295.098511 824780.5 295.120911 188136.84375 296.066498 12883.120117 296.096802 367516.09375 296.125488 210308.734375 298.083588 54585.921875 298.120514 1311984.625 298.129395 828919.25 298.144104 356546.125 299.0896 25102.099609 299.149994 26184.640625 300.095093 36098.878906 301.104309 31455.859375 302.115295 115575.882812 302.141205 5952.22998 304.097107 3093.620117 306.110809 14956.110352 307.092194 3211.629883 307.118408 37324.871094 308.099915 45134.339844 308.125214 178340.359375 309.0802 4964.100098 309.111908 956331.3125 309.136993 42750.769531 309.273987 282.850006 309.935608 202.149994 310.081604 9449.110352 310.118408 2712629.25 310.280914 39568.078125 310.328888 190.039993 310.386902 444.529999 310.452301 280.059998 311.058105 1985.630005 311.090912 516297.0 311.119812 965099.0625 313.10611 497495.34375 313.142487 1317251.875 313.169403 741.320007 313.306885 209.509995 317.104401 4062.310059 318.167389 1120.079956 319.118011 6332.390137 320.092499 38292.609375 321.134308 437.970001 322.143188 17973.919922 323.12561 116476.976562 323.151703 27400.910156 324.091888 1473.140015 324.123199 559142.375 324.15509 492.339996 325.101898 18372.970703 326.111115 716152.375 326.132111 2775869.0 326.171814 440.950012 326.299713 5739.470215 328.148285 32714.589844 329.127808 380156.1875 330.1698 83532.523438 334.107391 16476.160156 335.113312 25228.539062 336.091187 530.409973 336.121399 73061.367188 337.09491 3908.389893 338.10199 16434.390625 338.137604 46606.699219 339.145599 318128.9375 340.1185 30662.689453 340.15329 983189.1875 340.321289 399.940002 341.138214 3653287.75 341.165894 13568.25 341.308014 21312.240234 348.11911 699.539978 349.128296 2389.199951 350.107788 805.450012 350.137909 172149.609375 351.111908 3765.409912 352.117798 197789.921875 354.169403 178643.53125 356.149597 11834.700195 357.1203 33366.890625 357.156403 83869.476562 358.164307 5718027.5 358.339111 84158.523438 358.387909 5271.839844 358.453308 10593.450195 358.524902 6519.049805 358.588715 590.049988 358.703888 355.380005 359.137512 3120.909912 361.175598 8267.459961 364.154205 256.380005 366.133301 32974.140625 367.108185 1984.040039 367.140808 416726.8125 368.115204 3852.23999 368.14801 733484.1875 370.128601 29506.980469 372.180206 7741.600098 382.128296 11526.290039 382.164398 2467504.25 382.343689 12975.950195 384.143707 39847.480469 400.078491 40910.761719 400.132599 100217.882812 400.175415 56998308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007708 PEPMASS=216.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=confusameline [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=COC2=NC3=C1C=CC(=C3)O INCHI=InChI=1S/C12H9NO3/c1-15-11-8-3-2-7(14)6-10(8)13-12-9(11)4-5-16-12/h2-6,14H,1H3 INCHIAUX=AZJIOEVMDIMLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007708 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007708 SCANS=12 89.037697 5126.680176 90.045502 14066.179688 103.053398 1773.349976 115.053703 10177.05957 116.048897 16839.25 117.056602 282695.03125 117.155098 900.039978 118.040604 17276.880859 120.020302 465.170013 120.043701 1804.380005 127.053802 1611.390015 130.064194 3384.870117 131.048599 6028.200195 132.0802 6712.97998 134.058395 926.98999 135.0298 533.599976 136.038803 16185.570312 142.064407 6070.609863 143.048904 953.169983 144.043701 51977.460938 145.026901 1994.050049 145.051498 2188262.5 145.127899 371.700012 145.162506 30455.960938 145.193604 3066.129883 145.236099 5820.02002 145.281097 4799.919922 145.320999 956.640015 145.394897 1018.0 146.022293 1358.939941 146.022995 1657.459961 148.038803 11285.490234 149.046204 7172.290039 152.048904 4885.25 158.059402 17438.199219 159.065903 6618.810059 160.074905 147269.921875 162.018097 6326.660156 162.054199 1928.130005 169.052307 423.01001 170.059402 84599.140625 171.063293 9380.299805 172.038696 82029.34375 172.073898 1054.540039 173.046295 237903.765625 176.034195 327.190002 177.041702 821.530029 188.069901 258054.609375 190.0755 1114.339966 198.054596 20646.720703 201.009094 14151.459961 201.041397 19140252.0 201.129501 116345.90625 201.172195 489099.5625 201.210907 105942.960938 201.259506 154732.96875 201.312302 129129.648438 201.360596 61396.839844 201.398193 36000.558594 201.445999 60104.921875 201.496902 29431.339844 201.547104 7579.919922 201.6306 1620.98999 201.675903 8386.129883 201.740204 1107.790039 201.804504 318.0 201.860596 2742.800049 202.0224 4339.189941 215.995499 16616.220703 END IONS BEGIN IONS TITLE=CCMSLIB00010007709 PEPMASS=342.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=(-)-corydalmine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC INCHI=InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 INCHIAUX=DIHXHTWYVOYYDC-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007709 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007709 SCANS=13 91.053398 3510.370117 95.048203 2307.629883 103.053398 2891.26001 105.069 9827.639648 107.0485 1893.98999 109.063698 1146.310059 115.053497 473.5 118.040001 2187.969971 118.064003 1023.150024 119.047997 4699.939941 120.055901 2844.899902 121.063797 3945.639893 122.035202 257.850006 122.071297 1182.900024 123.079498 1784.48999 130.064301 2713.590088 131.048492 2850.449951 131.071899 10683.320312 133.063904 18339.539062 134.071198 11324.980469 135.043106 18464.019531 135.079498 10862.589844 136.049805 3762.179932 137.058807 16435.179688 137.094803 848.119995 139.074707 2008.52002 146.059494 4477.189941 147.066605 2829.800049 148.050598 1487.680054 148.074707 38960.039062 149.058807 9727.80957 150.047897 971.419983 150.066605 231225.515625 152.077103 4605.060059 158.071106 963.719971 159.067093 19715.279297 160.051605 571.47998 161.046005 1711.180054 161.059204 1466.349976 161.082001 4442.779785 162.054092 4760.959961 163.074295 1000.359985 164.081604 2946.780029 164.106201 499.799988 165.065796 3088.719971 165.089996 990409.6875 165.207794 10842.740234 174.054703 17579.769531 174.089905 682.150024 175.074707 2517.689941 176.069702 349762.1875 179.105804 3009.100098 189.089401 14326.709961 190.085297 144234.0 192.069794 8511.530273 192.100906 4878751.5 192.188095 15342.44043 192.228806 108188.210938 192.2659 22040.939453 192.313995 37142.75 192.365494 32058.789062 192.412094 13364.349609 192.447906 4827.779785 192.496201 13281.639648 192.546005 3299.110107 193.082703 3163.72998 195.079605 473.119995 204.100601 12484.25 205.064606 1012.789978 205.108505 39745.898438 206.114807 10541.980469 207.079895 983.320007 218.070999 947.77002 218.117203 745.390015 219.079605 1638.369995 221.095505 6992.720215 223.074799 1588.939941 225.088303 658.789978 231.079895 1642.969971 233.094894 6797.0 234.066803 606.580017 235.074295 2173.48999 235.108307 1040.02002 236.080093 1559.569946 237.089493 3981.709961 239.070801 945.909973 239.105499 2893.5 246.067902 235.410004 247.0746 1324.439941 248.081207 937.599976 249.089996 15846.049805 251.069504 2733.76001 251.104004 11227.759766 253.083496 2928.070068 253.121201 5171.990234 255.1008 2133.879883 256.133209 261.630005 261.090088 19371.470703 263.069794 2853.899902 265.083801 2611.409912 265.120911 32922.679688 266.092896 10561.419922 267.099915 19103.339844 268.102997 9853.129883 269.078613 1820.030029 277.085114 1541.969971 278.092285 4928.459961 278.117004 2491.620117 279.100311 64766.140625 279.127197 2585.909912 280.070892 1690.719971 281.115692 61446.828125 281.143097 828.940002 283.095612 20184.240234 291.098694 645.650024 292.097992 1338.089966 293.115692 49043.199219 294.120911 148080.375 295.096008 53579.660156 298.118286 39108.820312 298.144897 4737.560059 299.124115 19891.789062 308.128601 6778.580078 309.106903 2622.219971 310.114807 57409.359375 310.140991 276627.28125 312.122406 81548.632812 313.140015 64491.230469 325.141388 87186.65625 326.138 161893.5 327.108704 5209.180176 327.145111 863985.0625 327.309906 265.959991 330.1539 1049.780029 337.127686 889.789978 342.081299 25863.150391 342.133514 53490.308594 342.169098 24599930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007710 PEPMASS=644.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=crassicauline A [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC INCHI=InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3 INCHIAUX=GAZDXIGXYWVWQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007710 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007710 SCANS=14 135.043594 6230.540039 247.111298 199.389999 340.227386 176.020004 400.248199 11020.790039 463.212708 789.960022 488.243011 12279.339844 495.238586 1180.339966 552.245178 4179.25 552.295898 2340264.5 552.512817 18639.089844 556.012207 156.75 581.293396 775.919983 584.260315 90485.226562 584.322571 15418861.0 584.470093 21233.550781 584.546021 272877.78125 584.611389 68281.226562 584.694275 107086.9375 584.784424 76671.507812 584.867126 33473.949219 584.930481 21839.910156 585.012329 34629.578125 585.099609 12825.089844 585.187378 3686.570068 612.317688 699470.3125 615.066223 125.080002 616.395386 954.76001 629.3172 2327.699951 638.258118 206.059998 643.721619 5736.189941 644.053101 11207.099609 644.169312 28583.730469 644.221008 384773.8125 644.264893 340161.0625 644.343018 240769504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007711 PEPMASS=302.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=(+)-crinamine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1CC2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O INCHI=InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1 INCHIAUX=YGPRSGKVLATIHT-SPOWBLRKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007711 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007711 SCANS=15 77.037697 1549.689941 79.053497 1794.199951 80.0485 704.280029 94.064598 5181.810059 96.0439 752.119995 103.053802 840.900024 106.0644 22880.939453 107.048302 775.369995 110.059898 1917.290039 115.053802 4985.089844 117.069199 784.650024 120.080299 898.590027 121.065399 465.809998 124.075203 354.799988 127.053596 2271.949951 128.061203 4058.389893 129.069 4264.080078 131.048706 1900.530029 134.059494 22230.25 135.043503 29430.820312 139.054001 4362.879883 140.062805 1291.939941 141.069305 13226.519531 142.074905 1871.72998 143.048904 1930.97998 143.085098 2115.629883 145.064102 1756.469971 146.059402 1191.689941 147.043701 10227.160156 148.075302 1730.660034 149.059204 26031.849609 150.046402 2228.679932 152.061401 65652.453125 153.069 244904.1875 155.048904 5493.660156 155.084702 78726.15625 157.064499 4244.549805 157.100494 1800.709961 159.043701 13875.320312 159.078995 1933.560059 161.059006 5484.569824 162.054596 5535.689941 163.038498 2234.050049 163.074493 3011.530029 165.0522 1088.410034 165.069107 42899.140625 166.066498 18401.039062 167.048904 1115.369995 167.072693 27821.150391 167.084793 8348.650391 168.056503 7572.939941 168.080093 116836.15625 169.064194 26660.820312 171.043106 853.570007 171.080002 8820.759766 172.051193 3498.959961 173.059006 61874.761719 175.038406 2848.909912 175.074402 1369.160034 176.069794 13652.230469 177.053802 1157.140015 178.064102 2746.870117 180.056503 2814.98999 180.080399 2897.820068 181.042099 1799.959961 181.064102 675572.9375 181.186493 1899.569946 182.095398 1647.76001 183.044205 767.150024 183.079498 197705.875 183.104202 756.289978 184.111496 3125.100098 185.059097 140857.71875 185.095306 11872.129883 189.054306 2215.590088 191.073303 1269.599976 192.0802 3274.639893 193.064407 21201.140625 193.087799 7435.52002 194.095703 101852.9375 195.079697 28011.970703 196.0513 2314.600098 196.075104 472294.9375 196.202103 186.789993 197.058304 4098.680176 198.066605 8739.830078 200.072693 18515.949219 201.054092 1658.069946 201.090302 64120.539062 202.049805 956.059998 202.087296 26925.210938 203.070297 1860.189941 204.064896 7912.77002 206.096603 649.140015 207.067398 41691.21875 208.071701 5839.339844 209.059296 51888.109375 209.084106 2829.02002 210.091293 4915.77002 211.074295 1100544.625 211.097504 1224.709961 211.206894 2747.379883 212.106293 24757.0 213.054398 2150.98999 213.089996 428520.09375 215.069794 2243.73999 215.103302 12864.639648 216.064804 2649.060059 217.085495 22094.609375 220.076202 1602.76001 221.082703 3255.52002 222.090698 218677.59375 223.0746 23127.539062 224.045593 2179.790039 224.070099 794019.875 224.107407 3808.47998 224.205795 1533.089966 226.058395 16325.589844 226.085602 2095389.0 226.223206 15841.389648 229.073395 12272.660156 230.080597 23049.730469 231.088501 17999.699219 234.091293 1319.76001 235.075195 6366.109863 237.078293 35508.0 238.0616 694.23999 239.092499 4796.720215 240.101196 55659.148438 241.085693 116614.546875 241.109207 13767.330078 242.116806 167686.625 243.101395 54214.929688 243.121597 23162.539062 244.098694 26343.419922 250.0858 8663.009766 252.075897 1702.839966 252.101303 340046.03125 254.083405 2750.26001 255.089005 7676.25 256.096313 10845.280273 258.111908 532661.875 259.09259 2179.620117 266.080597 921.27002 267.10141 1355.150024 268.096313 60275.699219 270.082397 4730.200195 270.111786 1720656.0 270.138794 669.619995 270.262085 7245.379883 274.143188 37414.96875 284.127808 14254.769531 287.114685 4441.890137 300.122711 19957.910156 301.875397 416.320007 302.055298 6512.209961 302.098999 22130.169922 302.138397 18061820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007712 PEPMASS=200.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=dictamine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=COC2=NC3=CC=CC=C31 INCHI=InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3 INCHIAUX=WIONIXOBNMDJFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007712 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007712 SCANS=16 77.037697 962.039978 78.045403 4443.419922 101.037903 2908.699951 102.0457 96293.148438 105.056396 394.51001 115.053703 9946.839844 116.048302 1813.099976 117.056297 3099.850098 117.068901 2583.449951 118.064102 2413.100098 120.043701 5446.660156 127.053497 13826.599609 128.048904 136178.140625 129.056503 2068584.875 129.128906 362.829987 129.160995 29262.939453 129.190399 2826.530029 129.230896 4923.209961 129.272903 3992.5 129.310699 906.950012 129.380096 833.47998 130.028 814.359985 132.044006 2105.429932 133.051407 5510.450195 140.048492 2215.810059 141.056595 678.590027 142.064499 7444.470215 143.071793 10634.379883 144.0439 1263.550049 144.080002 157462.890625 145.064499 1527.089966 146.023102 2175.560059 146.059204 5728.819824 153.056702 2100.379883 154.064499 52601.011719 156.043793 39130.398438 156.080399 880.51001 157.050995 50891.558594 160.038895 7866.040039 169.075897 1010.849976 170.059204 3089.169922 171.066605 2865.350098 172.0392 2623.100098 172.074905 89377.601562 182.059296 52571.871094 184.039093 3364.169922 185.015396 11044.730469 185.046402 16642138.0 185.1315 87756.023438 185.171906 402409.03125 185.207397 92689.101562 185.255707 137732.0625 185.306198 112408.367188 185.352402 54533.578125 185.388306 25314.289062 185.434494 50079.101562 185.483398 20637.289062 185.531494 3392.129883 185.612503 481.890015 185.652405 1822.349976 185.6642 1123.209961 185.715103 399.230011 185.832108 1532.140015 186.026901 5539.390137 198.054306 1833.859985 199.0616 4829.470215 200.002594 11896.610352 200.036896 18869.980469 END IONS BEGIN IONS TITLE=CCMSLIB00010007713 PEPMASS=259.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=rhapontigenin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O)O INCHI=InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ INCHIAUX=PHMHDRYYFAYWEG-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007713 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007713 SCANS=17 77.037399 4993.649902 91.053299 3985.320068 95.048401 1494.22998 103.053703 567.340027 107.048302 126878.429688 110.035301 2786.560059 115.053596 10104.650391 121.027702 1935.180054 121.064003 35359.820312 123.043297 13031.719727 124.049797 2832.5 127.053497 6084.649902 128.061096 33563.78125 129.068604 32124.789062 131.084793 7046.740234 133.027603 2867.110107 134.035294 17384.349609 135.043198 156103.984375 137.058899 20539.359375 139.054092 891.590027 141.069305 12317.070312 143.048096 3580.23999 143.084702 18181.410156 144.055801 987.72998 147.043396 2027.920044 149.022507 4697.330078 149.058899 36740.820312 150.045898 1450.079956 150.065994 16535.699219 151.053497 17064.189453 152.061096 140854.71875 153.068695 220395.1875 155.048401 3657.560059 155.083603 2366.399902 156.055405 930.76001 157.064102 84679.359375 159.079498 2943.27002 160.0513 3908.469971 161.058701 11313.540039 163.074799 3613.790039 165.069397 7433.839844 166.073593 798.969971 167.048294 448.890015 167.084702 4026.530029 168.056198 1574.859985 169.063995 30314.039062 171.043304 1310.97998 171.079605 64047.511719 173.059006 19449.490234 175.0746 24948.849609 180.055801 1473.349976 181.063904 680089.0 184.0513 24975.289062 185.095306 2112.73999 186.0298 370.299988 186.063202 1424.540039 187.074493 9964.150391 189.090302 4316.52002 191.106094 307.609985 192.080902 623.619995 193.063293 269.910004 195.079803 27382.679688 197.058899 114765.421875 199.074402 891114.5 201.054001 12134.139648 202.058899 2012.97998 203.105698 1459.579956 208.050797 1139.0 209.059006 121492.117188 210.064697 45574.910156 212.046707 266.190002 212.078903 1655.050049 213.090302 82574.640625 214.060303 439.869995 215.069595 13970.379883 217.0849 6579.560059 222.090195 849.469971 223.074905 14070.740234 225.054001 18284.230469 226.0616 67189.351562 227.069397 566386.125 229.048996 4116.390137 231.100998 8738.169922 241.085403 123068.992188 243.064804 6621.200195 244.072205 34301.449219 250.086594 287.269989 258.088196 67126.90625 END IONS BEGIN IONS TITLE=CCMSLIB00010007714 PEPMASS=304.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=evodiamine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1 INCHIAUX=TXDUTHBFYKGSAH-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007714 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007714 SCANS=18 77.037598 6048.589844 79.053497 10456.870117 89.037697 2477.830078 91.053497 62040.949219 105.0327 2324.060059 106.0644 167419.890625 107.048103 884.700012 115.053802 3198.070068 116.048698 272490.09375 117.069199 3318.850098 118.0644 29096.060547 120.0438 932.23999 120.0802 5938.310059 127.053596 4044.060059 128.049194 4915.759766 132.043701 6320.919922 134.040207 5460.459961 134.059204 2181684.0 134.164993 16699.859375 142.064606 997.5 143.072495 10379.790039 144.0448 908.049988 144.079895 320924.1875 146.059799 4331.529785 154.064407 79969.25 159.092194 474.359985 161.070099 453060.3125 169.0755 16684.859375 171.090805 1561722.25 171.209305 630.340027 187.085999 4780.560059 197.070404 292.470001 216.080597 3900.969971 218.096405 1261.959961 228.268005 909.880005 231.093094 1714.619995 232.098602 3525.26001 233.106598 7552.600098 243.091797 1105.660034 244.074997 707.390015 245.105896 2592.419922 247.122101 9429.55957 249.101196 547.359985 255.0923 589.309998 256.097595 1641.650024 257.105713 4691.169922 259.088287 750.429993 259.122711 4266.609863 260.093109 2106.969971 261.101196 5364.75 261.137909 2884.040039 268.263 225.350006 269.1073 667.059998 270.102295 6671.390137 271.085602 520.97998 272.092407 1965.079956 273.101501 5147.02002 274.098297 3100.030029 274.133209 4850.77002 275.117096 19736.019531 276.148499 18392.970703 277.131714 3370.689941 284.117188 1252.579956 286.096802 41308.949219 286.133209 20849.490234 288.111694 4296.089844 289.117706 3989.159912 302.128113 231750.640625 304.109497 10862.549805 END IONS BEGIN IONS TITLE=CCMSLIB00010007715 PEPMASS=230.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=evolitrine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=CC2=C(C=C1)C(=C3C=COC3=N2)OC INCHI=InChI=1S/C13H11NO3/c1-15-8-3-4-9-11(7-8)14-13-10(5-6-17-13)12(9)16-2/h3-7H,1-2H3 INCHIAUX=TWGHMXOYRUTQOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007715 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007715 SCANS=19 89.037804 5068.240234 102.045601 6104.589844 103.052902 3540.409912 107.047997 539.469971 115.053398 2348.379883 116.048897 40397.089844 117.033501 1494.48999 120.0438 1197.119995 128.048904 8466.599609 129.056595 82054.507812 130.040695 1205.02002 130.064102 113535.953125 131.047501 985.609985 132.043701 2749.51001 134.035797 958.309998 134.059494 2502.780029 140.048904 3150.27002 141.056702 9575.25 142.064102 3205.360107 143.036102 2272.830078 143.072205 5900.859863 144.043793 134711.6875 144.0802 546.380005 145.063995 4603.72998 146.0233 1416.329956 146.059601 2047.109985 148.039307 2729.209961 149.046204 925.619995 150.054306 17165.980469 156.0439 3174.409912 157.051498 104670.203125 158.035004 1927.47998 158.059204 440968.96875 158.173706 1195.050049 159.042603 4043.280029 159.066895 1640390.375 159.182999 17839.689453 159.214996 732.039978 159.259003 1183.949951 159.307205 874.719971 160.037903 1387.400024 162.054596 7584.129883 168.043793 9288.900391 169.0513 24325.070312 170.058807 12129.110352 171.030807 2082.800049 171.066605 11133.349609 172.038605 318568.84375 172.075302 14379.639648 174.090607 104122.171875 176.033905 4781.830078 184.038605 2279.600098 184.075104 35741.710938 185.046494 51835.789062 186.030701 6620.180176 186.054199 925878.5625 186.178802 5570.75 187.0616 1622874.125 187.187393 10949.870117 190.049805 1013.090027 196.0383 1290.630005 197.046402 1889.01001 198.054306 22189.759766 199.061401 12315.099609 200.033493 339018.78125 202.048706 3744.199951 202.085602 117589.90625 212.033997 6013.439941 212.070297 7815.899902 214.049194 219929.953125 214.987701 4598.709961 215.024002 16770.25 215.057007 18829734.0 215.148407 109285.40625 215.192398 396766.625 215.232193 101107.71875 215.2827 155015.21875 215.337296 119975.117188 215.387207 58624.730469 215.425797 34986.921875 215.475494 59778.0 215.528198 27713.609375 215.580002 5877.410156 215.632507 322.769989 215.665802 1078.099976 215.712097 5130.830078 215.779999 668.359985 215.904297 3638.209961 216.033005 7857.060059 229.072998 5012.02002 230.007996 20877.75 230.041702 34959.121094 END IONS BEGIN IONS TITLE=CCMSLIB00010007716 PEPMASS=230.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=gamma-fagarine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3 INCHI=InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3 INCHIAUX=KFBCTNNQFGONHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007716 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007716 SCANS=20 89.037903 9695.790039 102.045998 539.25 103.054001 1274.329956 115.053902 1781.439941 116.048897 61725.210938 117.032898 706.140015 118.028099 1056.599976 120.044197 660.070007 128.048599 1210.52002 129.056702 3701.209961 130.064407 28257.460938 131.048203 2533.25 133.051605 3485.560059 134.059097 2163.72998 140.048599 3269.590088 141.055801 1349.819946 142.064407 3164.22998 143.071793 977.590027 144.043701 125771.476562 146.023102 9782.30957 148.039001 742.090027 156.0439 1881.52002 157.051498 31245.140625 158.039505 1168.219971 158.059296 343358.5 160.039093 2017.199951 160.070099 7221.029785 162.054504 3463.080078 164.033997 767.539978 168.043701 24249.720703 170.059296 119005.101562 172.038605 792659.625 172.1586 5888.379883 174.090897 12166.900391 176.034195 925.640015 184.075302 523.419983 185.046402 94780.398438 185.070999 864.309998 186.028198 5094.240234 186.054199 2342558.25 186.140701 265.790009 186.179901 38025.390625 186.2146 3334.560059 186.262695 6064.350098 186.313995 4702.149902 186.359695 567.429993 186.4431 534.340027 190.049393 1079.339966 197.046005 2032.699951 198.054306 56776.960938 200.006393 6279.799805 200.033493 3665822.5 200.123001 4056.879883 200.163895 69560.40625 200.201294 10935.0 200.250793 17616.279297 200.303299 14898.05957 200.350601 4938.52002 200.386795 967.840027 200.436905 5143.060059 200.487305 326.0 202.085602 14728.339844 212.033203 701.619995 212.070206 483.390015 213.041107 1944.339966 214.049103 230800.78125 215.024796 22282.25 215.057098 11970989.0 215.148605 80867.390625 215.192398 293571.75 215.231995 81175.25 215.2827 122601.21875 215.337204 99439.898438 215.386795 47417.371094 215.4254 25057.150391 215.475403 46375.511719 215.528107 19720.400391 215.580002 2676.590088 215.666595 763.390015 215.710205 1790.76001 215.781204 505.269989 215.904205 1613.98999 217.0625 155376.796875 224.0578 645.570007 226.041595 425.070007 227.514099 276.799988 228.065094 4252.319824 230.007202 9905.200195 230.080795 22628940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007717 PEPMASS=628.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=foresaconitine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC INCHI=InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1 INCHIAUX=LYUPEIXJYAJCHL-RMQZIYKOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007717 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007717 SCANS=21 135.043198 6276.680176 249.128204 346.329987 263.141907 3466.399902 265.156799 594.309998 288.173309 764.299988 292.170288 376.299988 295.168488 1737.140015 306.183411 278.279999 320.200012 3384.22998 326.211914 226.889999 338.210388 591.359985 352.226196 12385.030273 370.201813 279.970001 370.236298 1153.780029 402.263214 328.079987 416.1987 182.75 440.221893 360.130005 444.2164 509.570007 447.216187 1849.859985 460.250305 600.530029 472.247986 11292.879883 479.243103 1624.530029 504.27359 183185.40625 509.272095 3262.52002 522.284729 16801.210938 536.254578 6683.640137 536.299927 1345888.75 536.513306 6141.52002 544.286804 468.230011 564.295593 2745.310059 565.295227 763.309998 568.274719 28468.310547 568.326294 7012269.5 568.474487 835.5 568.546814 87020.257812 568.610596 14352.870117 568.692688 25774.320312 568.781677 17956.140625 568.862793 5116.910156 568.923828 2086.179932 569.006775 5646.120117 569.092224 1128.410034 571.434875 194.649994 596.321411 344719.71875 600.230225 17729.240234 600.301208 97798.398438 600.353271 8908000.0 600.50531 5081.490234 600.580078 263484.875 600.645874 50248.808594 600.730225 77135.773438 600.821411 63491.421875 600.905029 26983.169922 600.968689 10136.349609 601.05249 23013.279297 601.140625 7011.029785 601.356628 4290029.0 603.977905 181.5 606.376892 231.720001 622.334473 346.940002 626.689819 430.079987 628.127686 14307.55957 628.227417 137829.578125 628.288513 304058.4375 628.349121 96743560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007718 PEPMASS=183.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=harman [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=NC=CC2=C1NC3=CC=CC=C23 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007718 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007718 SCANS=22 89.0382 1327.109985 115.053398 950433.875 115.151802 10314.080078 127.053398 5077.02002 128.048004 4626.140137 128.060898 28982.560547 129.068695 17198.509766 139.053207 2355.439941 140.048599 146800.5625 142.064102 368724.78125 152.048599 220.720001 153.056 2214.320068 154.064194 108055.148438 155.071304 22351.140625 156.079605 117987.289062 166.064102 76632.617188 167.061295 200738.765625 168.042694 1500.410034 168.067307 1043456.5625 168.184998 939.119995 179.059906 2375.810059 181.075104 231184.53125 182.0616 2111.610107 182.082794 960222.4375 183.026993 17064.609375 183.091095 51564972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007719 PEPMASS=215.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=harmaline [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=NCCC2=C1NC3=C2C=CC(=C3)OC INCHI=InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 INCHIAUX=RERZNCLIYCABFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007719 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007719 SCANS=23 68.048599 8265.799805 91.0532 2924.209961 103.053497 3858.969971 115.053398 34438.109375 116.048401 2194.409912 116.060699 3743.030029 117.056702 14456.730469 117.069702 2303.899902 127.053299 3048.169922 128.048798 14303.69043 128.061401 2020.069946 130.064301 243059.234375 131.048492 4991.470215 131.071899 451910.15625 132.043701 1625.630005 132.056198 3025.179932 133.0513 4092.590088 139.053894 1340.26001 140.048706 22245.470703 142.050797 1427.01001 142.063904 54549.160156 143.071899 273277.53125 144.057007 2128.02002 144.078705 129323.859375 145.063995 19346.810547 145.086304 32435.390625 146.095001 17646.169922 147.065704 1565.050049 147.0793 12689.820312 148.075394 8872.019531 153.056702 1195.369995 154.064194 132899.671875 155.071304 273099.03125 156.069107 109765.859375 157.051498 6606.589844 157.075104 246454.78125 158.059296 89335.390625 159.046295 1361.869995 159.066895 1014780.0625 162.0905 1244.109985 166.064407 8828.910156 167.071899 277595.84375 170.059097 7953.910156 171.066895 18975.929688 171.090607 1221728.5 172.074203 306745.21875 172.098297 3956790.5 172.219498 49669.5 172.297501 984.47998 172.348099 781.539978 173.080505 108200.4375 174.064407 8133.330078 174.090393 8613067.0 174.173904 1428.410034 174.212006 172850.953125 174.245697 19985.900391 174.341599 29964.390625 174.385696 2748.469971 174.466507 6369.25 182.059204 24890.279297 183.066895 1110798.0 183.090805 19476.439453 184.0979 31474.400391 186.0905 65495.648438 187.121994 6791.689941 188.105896 100162.828125 197.082596 13791.599609 198.069 4217.25 198.085403 2905229.0 200.093399 11153564.0 200.182907 3634.570068 200.223801 218820.46875 200.260406 27454.279297 200.309906 44636.011719 200.3629 35849.148438 200.410095 7289.97998 200.496796 4270.549805 202.099304 85022.273438 215.047699 36638.269531 215.082108 21612.089844 215.117203 80458024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007720 PEPMASS=246.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=haplopine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O INCHI=InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 INCHIAUX=LJKPBWHZRNQEMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007720 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007720 SCANS=24 77.037697 2687.679932 78.033897 648.690002 102.0457 540.570007 104.048798 42185.179688 105.0326 2460.540039 114.0327 377.429993 115.053703 1222.540039 116.049301 688.390015 117.056297 586.929993 118.064499 809.880005 127.041298 1690.079956 128.048904 10953.69043 129.056198 8961.129883 132.043793 103719.90625 133.027893 3309.0 140.048294 448.779999 142.028198 1285.02002 142.064606 2361.070068 144.043304 1959.099976 145.051697 1866.52002 146.059402 7559.209961 147.066193 2587.290039 149.046707 3323.949951 155.035904 17386.779297 156.043701 393362.28125 158.056305 12450.980469 159.030807 2088.870117 160.018494 1053.079956 160.038696 297093.46875 162.018204 9391.169922 168.043793 1068.400024 170.059692 17612.160156 172.0383 2736.469971 172.074997 1095.01001 173.046097 7566.040039 174.054199 89198.53125 178.048996 1765.290039 183.030899 28985.589844 184.017303 1846.640015 184.038605 694223.625 186.052307 46856.769531 187.026398 1932.660034 188.007706 5499.830078 188.0336 1995948.25 188.072098 625.869995 188.159698 26865.109375 188.194504 1344.180054 188.242493 1831.089966 188.294601 1533.530029 199.062302 1966.699951 200.033997 964.52002 200.070007 103985.34375 201.041397 60360.339844 202.026093 1425.699951 202.049194 547496.875 205.061005 395.579987 211.049896 10935.94043 212.033707 74702.359375 214.048996 115254.59375 216.001495 16251.30957 216.028595 8186000.0 216.066101 7725.819824 216.121201 22644.869141 216.1642 172038.296875 216.203506 36583.628906 216.254593 58041.75 216.309097 50060.171875 216.358704 21452.640625 216.3965 7277.609863 216.4478 21045.650391 216.500702 4818.100098 218.079895 1362.660034 225.065994 2050.810059 227.057297 11366.94043 228.029404 1251.650024 228.064896 141819.75 229.036606 3500.389893 230.044205 88366.03125 230.978394 12703.429688 231.017899 36170.140625 231.052307 31730544.0 231.106705 1618.969971 231.145294 492700.65625 231.174393 2421.580078 231.1922 963731.5 231.233994 255824.734375 231.285995 362129.40625 231.342697 294551.09375 231.394608 156231.234375 231.434906 107778.460938 231.485901 153171.15625 231.540695 87163.132812 231.594498 33827.058594 231.649307 5946.569824 231.681793 19007.820312 231.734604 41393.769531 231.800797 13182.969727 231.868103 7929.27002 231.930603 28322.300781 231.990204 7036.879883 232.282303 14944.709961 232.339706 16723.419922 232.732407 645.169983 233.032806 2950.98999 233.057404 475639.375 239.0448 4708.52002 244.059906 88199.09375 246.001205 8012.569824 246.041504 32707.490234 END IONS BEGIN IONS TITLE=CCMSLIB00010007721 PEPMASS=229.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=trans-resveratrol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007721 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007721 SCANS=25 77.037399 5290.75 79.053001 1949.630005 91.053398 47646.269531 95.0485 1535.449951 107.048302 168544.65625 109.028099 1425.670044 111.043404 5552.350098 115.053497 3995.419922 117.070099 953.359985 119.048401 27693.400391 120.055496 17810.890625 121.027603 8553.25 123.043602 6024.52002 127.053596 2557.300049 128.060806 2855.129883 129.069107 1999.119995 131.048401 4258.399902 131.085297 1465.630005 135.043198 144266.40625 137.022598 736.820007 137.053406 1246.630005 139.053101 1800.099976 141.069107 12917.370117 143.048294 308.209991 143.084 276.76001 144.056 2495.719971 145.063904 14398.860352 147.043304 3136.909912 151.053497 1204.390015 152.061203 8284.230469 153.068893 27378.400391 155.084702 19026.320312 157.064194 11742.790039 159.079498 4944.049805 160.050797 2137.139893 161.058899 2042.069946 161.095001 1650.98999 163.053604 2933.040039 164.061096 4434.720215 165.069107 148785.546875 167.086395 1281.22998 168.056396 10413.370117 170.069107 788.849976 171.043396 4904.890137 171.079605 1150.51001 173.059097 6623.790039 173.095093 1821.469971 181.063904 28695.660156 183.079498 72772.859375 184.050797 544.27002 185.058502 4054.060059 186.066498 2789.919922 186.220703 5262.379883 187.0746 8493.730469 193.063904 38304.109375 195.044296 239.520004 197.059006 4232.879883 199.074493 18909.619141 201.090302 9628.509766 209.059402 3554.780029 210.066696 13646.379883 211.074493 109698.671875 213.054092 12431.660156 215.068497 2047.589966 226.061493 378.869995 227.069595 29505.240234 228.077103 74106.6875 229.057999 2361.860107 END IONS BEGIN IONS TITLE=CCMSLIB00010007722 PEPMASS=587.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=inuline [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N INCHI=InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31?,32?/m1/s1 INCHIAUX=NNDHDYDFEDRMGH-NZWBZCBHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007722 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007722 SCANS=26 108.080002 16640.669922 122.095497 4539.689941 257.127197 4902.430176 260.145996 164.199997 269.652405 3726.840088 270.184998 340.730011 276.174286 1626.900024 291.137085 688.809998 296.164001 4410.629883 304.169189 5181.910156 308.200409 7280.169922 324.196014 3587.679932 326.210602 18242.580078 336.195099 20075.210938 338.208588 1411.599976 340.226501 19089.410156 354.205688 131734.71875 358.236908 22256.699219 366.2052 3206.080078 368.221497 33424.929688 373.256805 2664.370117 386.232208 308556.125 389.250702 1684.150024 390.263885 6227.47998 398.232086 1593.920044 400.248413 18373.029297 404.242706 142241.609375 413.2229 1341.589966 418.258698 95433.546875 429.221008 303.690002 432.274902 2545.909912 434.253906 15699.009766 436.269501 84626.8125 441.2164 2655.300049 445.248596 19480.220703 448.269409 1468.040039 450.285614 2688.379883 461.244812 3824.310059 463.259491 30553.740234 466.28009 27396.949219 468.295807 289397.46875 471.223602 725.119995 473.243713 37956.660156 477.201813 1275.98999 477.274811 151867.4375 487.262207 450.480011 489.239899 1450.51001 491.254211 167187.984375 496.289215 13323.490234 503.254791 1547.109985 505.269714 238129.96875 505.839508 114.190002 509.300812 210493.46875 519.286194 702.75 521.265198 62058.210938 523.280518 1065146.0 523.490295 1051.579956 536.322876 634.049988 537.296204 327878.96875 553.291504 144775.453125 555.30719 2390609.0 555.52417 10991.169922 557.286316 196223.703125 569.322205 603706.9375 581.32489 1780.560059 581.986572 197.639999 585.187378 6328.859863 585.266907 131831.84375 585.317993 12727568.0 585.541687 176504.15625 585.605713 14372.419922 585.687378 25849.730469 585.779724 19197.730469 585.864014 3071.399902 586.007874 3906.02002 586.094604 2606.27002 586.474121 984.5 586.700073 9228.820312 586.86853 7788.100098 586.940002 14901.700195 587.098328 33931.390625 587.217896 304093.9375 587.265808 1059655.75 587.333008 264358512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007723 PEPMASS=206.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=6-hydroxykynurenic acid [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=CQUUHDQRJWXDPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007723 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007723 SCANS=27 77.037697 3213.02002 104.048698 6428.549805 105.0327 20680.919922 108.043701 710.320007 132.043701 154802.296875 133.027802 6120.470215 136.038696 5476.089844 150.054596 8380.209961 160.014008 3706.909912 160.038605 1385198.875 160.154694 19956.419922 160.186707 238.949997 160.230698 222.339996 160.279205 236.610001 177.041306 3010.629883 177.064896 645.219971 178.025406 2434.679932 178.049194 710083.3125 178.170593 2695.590088 188.033707 128241.390625 190.048996 1133.569946 192.065094 12352.360352 200.001694 4363.390137 201.065796 5750.850098 206.020203 2259.709961 END IONS BEGIN IONS TITLE=CCMSLIB00010007724 PEPMASS=616.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=hypaconitine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC INCHI=InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 INCHIAUX=FIDOCHXHMJHKRW-VHQVDBNASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007724 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007724 SCANS=28 235.111694 583.22998 263.106506 1364.72998 275.106995 521.599976 295.13269 1904.72998 306.149109 1075.280029 310.145599 625.140015 310.179993 2218.97998 314.210907 477.630005 338.174408 172940.078125 342.205414 9077.19043 346.238312 506.880005 370.2005 7159.549805 374.231689 3534.379883 384.21579 698.460022 388.212799 559.950012 400.211487 1331.359985 402.227112 5195.25 429.172913 408.579987 432.216705 2908.399902 446.2341 131.550003 448.214294 190.570007 460.211487 9517.30957 464.204315 1338.579956 464.242798 42664.429688 478.258209 1139.02002 492.238007 86787.6875 496.22879 5952.640137 496.26889 153487.46875 506.253601 1973.140015 524.220703 5497.080078 524.264099 1029351.125 524.47467 4482.459961 540.259827 8710.169922 552.259827 6047.589844 556.236206 31184.710938 556.290588 5512239.5 556.437073 1297.98999 556.508728 87667.726562 556.571716 13785.870117 556.653015 27699.009766 556.741089 19635.669922 556.821289 5714.819824 556.882874 1964.98999 556.963806 6124.919922 557.047424 1107.849976 557.210999 2389.409912 584.238098 5041.180176 584.285706 865897.6875 584.508179 705.640015 600.281128 113362.21875 606.993591 399.380005 615.829712 5746.049805 616.192078 165124.859375 616.253296 307358.9375 616.3125 117836160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007725 PEPMASS=137.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=hypoxanthine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=NC2=C(N1)C(=O)NC=N2 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007725 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007725 SCANS=29 67.028 1368.77002 82.0392 3143.969971 92.023598 4805.220215 94.039299 27213.650391 110.034203 88395.992188 119.0345 146601.015625 120.0187 7978.879883 137.020401 2796.199951 END IONS BEGIN IONS TITLE=CCMSLIB00010007726 PEPMASS=204.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=indole 3-butyric acid [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007726 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007726 SCANS=30 91.053497 868.26001 103.053703 4253.080078 115.053596 7936.430176 117.0569 32515.789062 117.070801 4362.990234 118.063797 10762.049805 127.053596 4805.680176 128.048798 6414.839844 129.069 2776.909912 130.064407 439427.59375 130.167694 1209.48999 131.086105 1135.22998 132.043304 1337.819946 132.079895 6496.169922 139.053604 1643.920044 140.048706 611.330017 141.069199 5102.290039 142.064407 3050.97998 143.072205 64300.628906 144.044403 1261.800049 144.079895 271538.25 146.059799 2683.0 154.064896 1843.339966 156.080093 20354.279297 158.059494 6655.990234 158.095703 184277.015625 163.147705 493.179993 166.064499 9754.070312 167.072098 119383.257812 168.060104 1650.910034 168.079803 458733.96875 172.075104 3415.25 174.090805 1765.560059 180.174103 1956.430054 183.068405 549.070007 184.074997 16772.679688 185.999695 3144.47998 186.065598 4477.660156 186.090607 2441404.0 186.1772 938.880005 186.216293 45309.171875 186.251602 5502.890137 186.299606 9511.370117 186.350403 7489.359863 186.396103 1754.790039 186.479599 1440.76001 188.000305 2497.52002 189.994904 408.01001 200.069901 8567.990234 202.085297 11590.120117 203.001694 1383.689941 END IONS BEGIN IONS TITLE=CCMSLIB00010007727 PEPMASS=260.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=kokusaginine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC INCHI=InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3 INCHIAUX=JBRXRVFXQIKPEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007727 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007727 SCANS=31 91.053101 1053.51001 103.053299 788.619995 115.053596 2792.840088 116.048897 3588.0 117.0569 5715.850098 118.064201 6379.370117 120.0438 3893.100098 128.048904 7763.379883 129.056396 5291.970215 130.064301 9449.879883 131.035995 1201.670044 131.047699 973.97998 132.043106 775.47998 134.059906 647.840027 140.048706 1872.98999 141.056396 943.26001 142.064301 27113.080078 143.036102 502.769989 143.072006 52036.660156 144.043793 12081.870117 145.0513 10520.570312 146.023499 1360.73999 146.059296 80692.710938 153.056793 3265.01001 156.043701 45633.660156 158.059204 32783.53125 159.030807 10191.929688 160.074997 12026.040039 162.018097 7836.259766 168.043701 9119.709961 170.059402 25042.080078 171.030304 878.969971 171.066803 36958.339844 172.038803 34455.039062 173.046204 89200.90625 173.082703 1349.300049 174.0177 574.140015 174.054092 302603.8125 176.033798 283.01001 181.051407 7473.220215 183.031097 3799.340088 184.038498 208393.546875 185.045807 165877.8125 186.053894 307281.0625 187.026093 13409.790039 188.069305 51706.160156 189.038605 204.470001 190.012802 3066.050049 190.084198 1797.52002 196.039093 3467.870117 198.054306 221965.84375 199.028305 9536.669922 199.061996 2260438.25 199.191803 32591.560547 199.2276 697.859985 199.2771 936.01001 199.3302 589.25 200.033493 126254.492188 201.041107 294369.40625 202.025208 4691.060059 202.049103 1983892.75 202.179794 28757.300781 202.216202 1081.689941 202.265793 1921.680054 202.319305 1369.23999 204.054901 18195.919922 204.101395 11878.5 212.0336 50262.179688 214.022095 4212.879883 214.049194 964686.0 214.087997 475.640015 214.181503 852.859985 216.040497 4180.299805 216.064697 1394703.75 216.198593 7749.290039 226.049194 10768.030273 227.021301 5382.430176 227.057007 52439.171875 228.028397 125133.78125 228.064102 44769.660156 229.011993 1586.140015 229.036194 495665.78125 230.012497 11884.730469 230.044098 6386430.0 230.139893 7627.600098 230.184006 132550.515625 230.223907 23838.460938 230.276794 39029.351562 230.333298 33465.800781 230.384201 11777.280273 230.423294 1152.660034 230.476593 10573.110352 230.530899 650.369995 232.0495 81884.15625 232.096298 22305.75 241.060196 2509.22998 242.044403 12971.379883 244.033295 27743.359375 244.059799 11084417.0 244.082993 518.77002 244.158493 6512.890137 244.203903 223683.0625 244.244705 32123.460938 244.299301 59126.878906 244.357605 48581.199219 244.409897 11479.269531 244.450195 613.909973 244.505203 11456.780273 244.561707 438.809998 245.4599 426.670013 245.572006 383.220001 259.083099 4876.339844 260.014587 23946.429688 260.046814 34078.660156 260.091492 41781004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007728 PEPMASS=276.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=liriodenine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53 INCHI=InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 INCHIAUX=MUMCCPUVOAUBAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007728 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007728 SCANS=32 139.053207 2508.850098 140.049393 1422.890015 151.053894 695.289978 152.061707 578.890015 161.037994 1005.359985 162.045105 2170.72998 163.053696 54386.089844 164.059601 12260.509766 165.069 30093.619141 166.065094 10203.269531 168.056396 247.520004 175.053894 1658.619995 177.057007 3372.439941 180.080002 955.429993 188.049103 21887.890625 190.064499 824839.625 190.190796 5093.830078 191.047394 7267.629883 192.079697 353252.4375 192.205597 235.0 193.063202 2089.540039 194.059998 4957.419922 198.054306 231.520004 201.056793 3238.51001 202.064606 27104.669922 203.069 5016.089844 204.080307 6636.600098 206.059692 8410.070312 207.091995 255.169998 208.074799 1252.27002 212.071106 852.090027 217.051407 1351.23999 218.033798 4800.370117 218.059402 1047963.125 218.195206 16967.550781 218.283295 276.059998 219.065903 550263.4375 220.046295 5253.689941 220.074799 1317055.125 220.211105 14590.980469 220.300797 252.550003 222.054703 30215.470703 223.058304 4101.240234 226.050598 320.470001 230.059692 21170.259766 231.090607 1080.900024 232.075394 1584.150024 234.054703 16852.869141 236.069397 1222.369995 240.065598 1914.459961 246.054596 54656.730469 247.061905 134504.34375 247.088593 1088.98999 248.042496 8009.0 248.070007 2574633.25 248.215393 38630.109375 248.255203 1222.640015 248.309692 2268.590088 248.369995 1620.25 250.049698 23338.910156 251.079803 2154.47998 258.054291 4082.360107 259.086792 2632.73999 261.042389 1579.800049 268.060608 2170.780029 274.021393 714.580017 274.049713 22875.029297 274.525391 416.790009 275.985901 47753.390625 276.006989 46121.570312 276.065094 72949800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007729 PEPMASS=468.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=lycoctonine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO INCHI=InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+/m1/s1 INCHIAUX=YOTUXHIWBVZAJQ-VCDUNCIKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007729 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007729 SCANS=33 96.079803 3925.810059 108.079903 14324.349609 114.090698 1490.680054 122.095703 2550.659912 126.090698 31879.259766 137.059006 410.209991 138.090805 4972.870117 140.106293 16064.320312 147.080307 726.080017 151.075195 728.140015 154.121796 3152.969971 155.084396 1225.060059 159.080307 1190.75 160.110992 518.090027 165.069595 1375.119995 167.084503 1277.280029 169.100098 844.609985 171.079803 1613.640015 173.095596 1381.900024 174.126801 276.839996 178.076904 626.450012 179.084198 2220.889893 181.100906 2157.439941 183.115997 961.349976 185.095306 917.919983 186.128494 453.029999 190.121902 1284.52002 191.085205 1907.930054 192.137207 598.530029 193.100693 3470.27002 195.080002 976.130005 195.115707 2478.870117 197.095505 992.390015 198.128799 526.380005 199.111496 551.48999 201.0905 1225.310059 202.0784 1223.579956 202.121399 921.27002 204.0923 1124.959961 204.137894 818.330017 205.100296 2455.590088 206.1073 763.080017 207.115906 4372.359863 209.0952 1593.27002 209.132202 1812.77002 211.111298 1858.420044 215.106796 914.48999 216.092697 324.160004 216.137695 2780.72998 217.100693 1498.719971 218.152695 752.580017 219.0802 399.790009 219.115906 5948.080078 220.133606 3565.0 221.094498 1807.449951 221.134506 6583.450195 222.147903 2353.370117 223.110992 1918.910034 225.126694 4185.379883 227.142395 340.649994 228.138107 1430.290039 230.151306 472.839996 231.116394 2140.389893 233.096298 780.669983 233.115997 1250.869995 233.132599 2172.850098 235.111404 3127.73999 236.114105 447.690002 236.145096 784.650024 237.126801 6953.649902 238.157806 788.340027 239.142395 2263.820068 240.1409 845.330017 241.121399 582.190002 243.139404 348.940002 244.133194 809.299988 246.148193 8439.469727 247.111099 7308.709961 248.163498 797.98999 249.126694 8096.950195 250.158997 1567.400024 251.105896 792.280029 251.142303 5698.509766 252.139694 2569.27002 253.121307 2346.5 253.158905 1992.47998 255.138107 2107.290039 257.152405 1547.339966 258.148712 1199.790039 259.111786 1380.0 260.163605 541.830017 263.141296 1284.430054 264.173615 4896.140137 265.122009 9158.730469 266.153992 3767.689941 266.189697 689.190002 267.137299 3942.780029 268.168488 2381.540039 269.153412 1675.25 270.1492 2985.219971 270.184296 1240.819946 271.133301 2087.689941 271.167694 2689.929932 274.142212 315.929993 276.173401 3163.639893 277.122101 3562.469971 278.152496 1869.170044 279.137299 19572.009766 280.170013 2339.219971 281.1521 6090.950195 282.184509 3570.909912 283.132202 1506.869995 283.167603 1674.069946 284.165314 4795.569824 284.200714 2142.320068 286.145996 1242.910034 288.158508 779.380005 288.195007 1378.079956 291.138214 1572.660034 292.169006 5808.879883 293.150909 1091.880005 294.184113 12024.030273 295.131805 1167.27002 296.164001 3319.669922 296.200897 9757.209961 297.148193 11572.919922 298.179596 3340.550049 300.195496 1894.650024 301.179413 281.23999 302.211792 2925.870117 303.156891 1383.530029 304.168304 4057.179932 306.184814 1334.130005 308.163788 887.849976 308.2005 4546.22998 309.147705 3264.550049 310.179413 9229.820312 311.164307 19535.789062 312.195312 19421.960938 314.210999 8261.290039 315.157196 338.720001 316.191101 1916.619995 322.179413 17441.390625 324.195312 31173.619141 325.16629 495.809998 326.210693 88417.148438 328.190094 4486.5 329.174591 3694.02002 330.205597 8407.469727 336.195099 16894.789062 338.210785 1066.810059 340.190186 46223.601562 341.229797 763.840027 342.205414 62699.988281 343.2005 16862.449219 344.187592 2112.590088 344.2211 116263.359375 347.238007 480.070007 350.2323 234.889999 354.205597 257010.640625 357.191589 966.159973 358.200806 5058.419922 358.236786 305713.25 362.232208 21724.289062 368.221588 18129.490234 372.180908 2338.949951 372.216309 683006.75 372.254486 721.960022 376.21051 2564.72998 376.247314 151569.5 386.231995 403479.25 390.263214 339127.25 394.222687 714.460022 400.248505 5371.939941 402.262299 927.570007 404.203613 10484.0 404.242615 1922517.125 404.42749 14451.099609 418.221313 1997.219971 418.258301 358553.21875 436.227112 10072.280273 436.269104 2794341.25 436.4617 26337.720703 436.515991 176.240005 436.588013 483.420013 436.666107 192.940002 450.285095 146059.75 468.191101 141652.5 468.236389 187783.3125 468.296997 124274888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007730 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=matrine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1 INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007730 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007730 SCANS=34 70.063904 1464.459961 77.037498 1059.569946 79.0532 1572.72998 82.064201 1310.890015 84.079903 6447.439941 91.053398 4564.419922 93.069099 3153.800049 94.0644 1560.390015 96.080002 8869.839844 98.059303 7900.379883 98.095802 5545.560059 99.091003 1149.150024 105.069397 2847.310059 106.064201 2665.48999 107.084503 1933.48999 108.080002 3944.379883 109.1007 600.960022 110.058899 397.470001 110.095802 38087.96875 112.074898 41654.109375 112.111504 567.090027 114.090302 2442.320068 115.053101 646.789978 117.069504 1383.209961 118.0644 1329.420044 119.084702 2140.459961 120.080002 17203.939453 121.100998 1298.130005 122.095497 22777.939453 124.074898 789.429993 124.111298 7446.879883 129.069 876.039978 130.065796 1309.630005 131.0849 4344.850098 132.079895 3371.709961 133.087097 1761.939941 133.100403 3698.879883 134.095703 22273.300781 135.079803 2477.899902 135.116104 899.320007 136.074997 3139.540039 136.111298 41363.460938 137.095505 1022.190002 138.090607 3242.370117 138.126907 36996.410156 143.085007 502.059998 144.0802 763.369995 145.100693 2472.959961 146.095993 6890.319824 147.079803 443.450012 148.074905 8543.55957 148.111206 837947.8125 148.222794 8339.459961 149.095093 3020.72998 150.091003 8432.070312 150.126801 336400.21875 150.237701 364.980011 152.106201 5031.470215 152.142395 48127.398438 155.085007 483.130005 157.100601 469.380005 158.096298 2454.699951 159.115906 1749.589966 160.111298 6757.439941 162.090607 8248.120117 162.126907 16875.810547 164.106293 13828.200195 164.142593 3283.969971 165.139603 975.929993 166.121704 16175.919922 168.137497 383.859985 170.097595 334.929993 171.115799 849.840027 172.111298 4686.100098 173.132095 1286.599976 174.091293 580.72998 174.126907 7585.419922 176.106003 228967.8125 176.143005 17572.779297 178.121094 11958.570312 178.158005 6011.470215 180.137497 4857.580078 185.131897 309.160004 186.127106 4809.959961 188.1064 2928.090088 188.142502 26100.710938 190.121704 70269.382812 190.158203 28193.169922 192.136795 5302.580078 192.173798 1122.75 193.169205 319.559998 200.1427 3302.870117 201.125595 854.26001 202.122299 4688.52002 202.158401 5703.689941 203.153702 3992.949951 204.137405 37767.269531 204.173904 11716.990234 206.153107 7030.930176 207.149796 2461.719971 207.185104 2592.340088 212.142807 1783.819946 214.158493 5725.140137 216.137802 2867.22998 218.153107 114808.867188 220.168594 80247.226562 221.200806 6966.540039 229.169098 44999.339844 230.153503 38562.550781 231.184601 110375.039062 232.169205 95239.796875 245.164398 8707.129883 247.153397 7414.72998 247.179596 2221870.75 247.204605 448.929993 247.323303 13584.240234 249.119995 43526.960938 249.156906 60217.929688 END IONS BEGIN IONS TITLE=CCMSLIB00010007731 PEPMASS=632.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=mesaconitine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC INCHI=InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 INCHIAUX=XUHJBXVYNBQQBD-TUWOXVOMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007731 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007731 SCANS=35 276.138885 618.789978 291.100891 320.230011 311.128601 1593.630005 318.151306 269.579987 336.159088 16064.009766 354.169708 119093.273438 357.169189 2778.209961 363.232208 194.350006 390.2276 8186.02002 426.169098 757.059998 458.196991 7354.430176 462.227905 16196.049805 469.291992 145.350006 472.213013 124.370003 507.203003 4975.939941 508.233185 64206.179688 512.264587 287499.625 522.249084 275764.375 540.259888 712304.9375 541.118103 152.220001 550.243896 5506.490234 572.171875 6616.299805 572.286804 9471959.0 572.434509 4306.919922 572.507812 179089.453125 572.571899 34605.589844 572.654297 63185.191406 572.74353 44359.550781 572.825073 16130.320312 572.887695 8652.669922 572.969421 17987.939453 573.05603 4975.810059 573.137573 1922.339966 576.101929 221.960007 582.270813 453112.09375 618.329224 2519473.75 623.809387 888.25 632.076111 25006.529297 632.136108 23861.660156 632.185486 418971.21875 632.237915 342021.96875 END IONS BEGIN IONS TITLE=CCMSLIB00010007732 PEPMASS=180.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=dl-methylephedrine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C INCHI=InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1 INCHIAUX=FMCGSUUBYTWNDP-ONGXEEELSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007732 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007732 SCANS=36 89.037697 447.070007 91.053497 48613.101562 93.069099 3001.320068 103.053596 2268.77002 104.060997 5157.379883 105.069 9122.950195 106.075897 1068.369995 115.053596 190669.65625 117.069199 213898.78125 119.085297 1655.920044 129.069199 2012.790039 130.064606 13762.080078 131.072098 21100.570312 132.079803 55941.339844 134.096207 551.820007 135.079803 64046.808594 144.080093 48977.539062 146.095703 392300.75 147.083694 1043.150024 147.103195 638033.8125 147.213196 926.650024 158.095596 437.519989 160.112 784.880005 162.101501 7715.560059 162.126999 3365835.5 162.207794 2593.23999 162.2444 66288.59375 162.277496 10008.629883 162.322495 17652.539062 162.369705 14278.209961 162.412201 4176.419922 162.445099 264.359985 162.490005 3960.840088 163.110992 864.030029 180.115204 854.530029 END IONS BEGIN IONS TITLE=CCMSLIB00010007733 PEPMASS=360.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=napelline [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C INCHI=InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 INCHIAUX=AZAZKLKDEOMJBJ-BOPAMEKVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007733 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007733 SCANS=37 98.095497 838.059998 105.069199 2485.530029 110.095802 1229.030029 115.053596 555.849976 117.069199 3088.22998 119.0849 1192.089966 128.061707 1476.449951 129.069397 2227.75 131.085297 3567.919922 133.100204 1391.800049 141.069504 2537.909912 142.076706 1114.640015 143.084702 4347.310059 145.100601 3644.780029 147.116196 2182.919922 152.061401 926.789978 153.068604 1145.800049 154.076202 780.02002 155.084396 6329.700195 157.099899 4353.919922 159.115799 2376.350098 161.131607 758.130005 162.126907 4173.259766 165.069504 4201.040039 167.084503 4963.490234 169.100403 8942.120117 171.115707 10281.570312 173.094101 201.979996 173.131897 3421.679932 176.142502 486.730011 178.077393 2232.689941 179.084503 5122.540039 180.092697 1794.599976 181.100403 8480.480469 183.115906 7724.129883 185.0952 844.440002 185.131607 6602.160156 187.147705 546.130005 188.142807 1089.209961 189.068604 1522.469971 190.158096 1650.780029 191.085098 3801.600098 193.100296 10221.139648 195.115997 10006.530273 197.095306 1851.089966 197.131805 4065.939941 198.127396 2412.379883 199.109802 944.289978 199.147797 858.52002 200.143097 3022.110107 202.076706 2420.830078 202.157394 663.700012 204.092499 1060.849976 205.100204 4619.029785 206.108093 2973.100098 207.116196 9912.0 208.120605 2731.439941 209.131393 7799.660156 211.111893 1532.380005 211.147202 2120.830078 212.143295 2943.219971 213.129395 390.890015 214.122406 478.910004 214.158203 14175.879883 215.083603 397.649994 216.173904 17360.830078 217.101196 3350.399902 219.116196 9167.040039 221.131195 15139.700195 222.1371 5411.430176 223.146896 8064.97998 225.126999 1526.72998 225.162506 1833.680054 226.159897 1169.069946 228.138596 468.209991 228.173492 2987.100098 230.153503 1293.27002 232.1241 3192.060059 232.168396 979.659973 233.131104 5055.100098 234.139099 3839.310059 235.146698 8009.370117 236.151794 2394.97998 237.127899 2437.75 237.163101 7474.970215 239.142303 4369.189941 239.179199 1241.609985 244.168701 762.900024 246.139603 1750.72998 248.153397 3248.209961 249.162903 10919.980469 251.141006 1550.319946 251.178696 5235.549805 253.157593 1563.930054 253.194595 1021.210022 254.189896 966.570007 256.168701 1365.949951 258.1474 473.109985 261.162994 7441.040039 263.178589 28695.089844 265.194092 1662.569946 266.190308 1868.319946 267.173492 9970.759766 274.125702 450.170013 274.179413 1303.530029 277.194397 10496.280273 279.173615 7174.310059 280.205994 1394.619995 281.188904 17655.199219 291.197601 371.019989 293.189301 870.679993 295.204315 4383.100098 296.200714 10351.929688 296.237396 761.169983 297.182709 926.909973 300.231689 1058.550049 306.220795 15765.629883 308.200714 6841.120117 324.231293 380989.5 342.158386 21254.839844 342.201813 60789.269531 342.242096 19532564.0 342.354797 146300.71875 342.412811 465124.96875 342.463196 135910.75 342.526703 175189.046875 342.595612 154623.703125 342.658905 75857.492188 342.707703 55806.269531 342.770111 71915.46875 342.836792 37959.300781 342.902405 11741.900391 342.969299 1898.310059 343.008087 4843.259766 343.071014 15129.25 343.541199 19775.099609 343.782013 1245.359985 344.037201 598.309998 350.351807 253.610001 360.164612 19409.109375 360.216095 78331.882812 360.252808 32197464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007734 PEPMASS=438.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=neoline [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC INCHI=InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3 INCHIAUX=XRARAKHBJHWUHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007734 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007734 SCANS=38 102.090698 5457.299805 108.080299 5532.660156 117.07 657.98999 122.095703 5500.77002 124.111801 4550.529785 128.061707 746.080017 128.106293 907.51001 129.069504 1760.800049 131.0849 2815.199951 137.059296 1487.609985 140.106705 1083.98999 141.068893 1752.819946 143.0849 2827.340088 145.100906 1158.349976 147.078506 391.540009 152.106293 3714.570068 153.069397 791.320007 154.122101 72454.546875 155.085007 3862.699951 157.100494 3174.929932 159.116104 605.690002 161.0952 545.150024 165.069794 2442.540039 166.077194 778.390015 167.0849 3686.879883 169.100693 4828.22998 171.080093 535.049988 171.115097 2304.330078 172.112106 744.98999 173.096207 1042.170044 174.127502 1348.550049 178.077103 1467.48999 179.084702 5499.0 181.100998 7587.509766 183.080002 599.150024 183.116196 3768.780029 185.095505 1790.380005 185.132401 1134.650024 186.127396 6040.850098 187.110794 1255.300049 189.126205 716.880005 191.085098 3156.040039 193.100494 7816.120117 195.080093 570.650024 195.116196 7286.029785 197.095306 2259.030029 197.132004 3498.919922 198.1297 1023.73999 198.149796 294.579987 199.112198 1080.290039 200.142807 787.330017 201.090607 504.160004 201.126907 871.580017 202.076706 787.26001 203.084793 2166.689941 203.106598 558.97998 205.100906 5464.890137 207.116394 12043.929688 209.096603 1611.369995 209.132004 3250.379883 210.128693 732.130005 211.111404 2611.149902 211.147705 1126.23999 212.114807 229.279999 212.143204 1776.280029 213.127197 1311.469971 214.158401 2148.290039 215.106705 687.280029 216.091797 969.830017 217.1008 3187.22998 219.116394 6548.120117 219.161301 3009.75 221.095398 1398.550049 221.131897 13133.780273 223.111099 5175.120117 223.147903 4881.790039 224.147598 1387.219971 225.126602 5070.209961 226.158295 1399.719971 227.106796 234.059998 227.142395 1555.959961 229.100906 284.730011 229.121506 763.030029 229.158707 437.220001 230.108505 481.140015 231.116501 3827.73999 233.132095 7619.069824 234.104507 381.170013 235.111298 3868.120117 235.147507 7618.299805 237.126801 3786.110107 237.165207 888.530029 238.157806 1049.890015 239.105896 2470.860107 239.142395 4777.899902 240.173996 830.440002 241.121506 7961.22998 241.158203 842.609985 242.151901 193.25 243.137604 6063.200195 244.169296 672.969971 247.110901 1290.339966 249.126999 15315.730469 249.162903 2052.030029 250.159195 2171.080078 251.142807 9181.490234 252.173706 617.700012 253.122192 2954.100098 253.158005 3438.629883 254.155197 3503.469971 254.190598 647.51001 255.137604 6035.75 257.153198 1960.839966 258.184998 1598.75 259.1474 911.98999 261.126801 3730.77002 262.159485 624.219971 263.142609 10621.679688 264.173889 457.029999 265.122192 1575.469971 265.157593 3059.060059 267.13739 14932.209961 267.174103 2794.449951 269.151886 3009.76001 270.185791 1479.98999 271.132812 6824.359863 271.168488 747.789978 271.192413 5198.819824 273.147308 6584.259766 277.157715 7938.330078 278.190094 3424.459961 279.13739 4826.790039 280.169006 1545.23999 280.207306 311.070007 281.15329 16859.779297 282.185394 818.0 283.168701 6022.629883 284.201691 473.0 285.147003 963.869995 286.181213 720.280029 286.21701 656.929993 287.164886 866.140015 288.173492 2620.47998 293.152893 3492.330078 294.184998 4660.830078 295.169098 10658.330078 296.2005 2970.840088 297.148804 1461.930054 297.184601 827.710022 298.179993 1135.829956 299.164093 10223.919922 299.188385 3618.100098 303.158508 6471.350098 304.190796 707.940002 306.184906 16573.830078 309.184113 8253.580078 310.2164 5112.27002 311.163391 2917.959961 312.195312 6392.439941 312.231506 253.100006 313.17981 10749.679688 314.211212 436.070007 315.194214 2941.73999 318.206085 327.549988 320.2005 1013.23999 324.195312 44359.890625 326.209808 3984.330078 327.194305 4975.240234 328.191101 12902.830078 328.227112 5267.27002 330.205811 8163.620117 331.190491 4463.22998 335.184998 1797.880005 338.210907 56338.839844 342.206085 8642.139648 342.242798 4340.740234 343.212708 18521.460938 345.204315 2380.800049 346.237396 868.25 348.216095 449.450012 352.226898 1708.160034 356.188995 1440.680054 356.221405 445071.90625 360.216614 24501.529297 360.253906 5258.25 362.231995 179453.25 370.237091 234905.0625 374.232697 9969.339844 374.269897 698.25 378.2276 1380.130005 384.253296 1096.650024 388.208313 9693.610352 388.247894 2002314.875 388.429199 16506.580078 388.547791 168.699997 393.24649 2967.370117 402.263489 165337.859375 406.258789 21648.859375 410.229004 2972.139893 419.880493 180.649994 419.935699 533.52002 420.231293 23459.460938 420.274506 5527775.5 420.40271 436.859985 420.463989 98223.289062 420.518005 11716.080078 420.588715 20692.650391 420.665497 16367.379883 420.735107 3884.350098 420.787598 573.590027 420.859192 3517.199951 437.600891 631.309998 438.183899 103037.960938 438.238586 113165.4375 438.286194 98445200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007735 PEPMASS=480.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=14-O-acetylneoline [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC INCHI=InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19-,20+,21+,22-,23?,24+,25-,26+/m1/s1 INCHIAUX=RVSYWRBZSPBTQV-YMKZMQERSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007735 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007735 SCANS=39 102.090797 10916.919922 108.080299 14003.379883 122.095703 4573.819824 124.111504 7390.870117 137.058807 3197.850098 154.121994 144934.890625 161.095505 2089.340088 165.069504 7762.370117 167.084793 9323.740234 169.100296 4608.240234 171.116501 1301.589966 186.127808 2265.399902 187.111404 1509.439941 188.1418 1704.25 193.100296 6337.779785 195.116104 14758.610352 197.131607 1887.630005 198.126801 1300.109985 201.149399 215.009995 211.111298 4044.800049 213.126602 1128.800049 213.150101 3230.840088 217.100296 4718.410156 219.160706 2406.139893 221.095398 2411.689941 223.111099 18104.5 227.142303 1572.800049 235.147095 7321.879883 243.138107 953.289978 245.131897 17242.390625 253.122101 6681.279785 255.137604 6902.740234 259.147003 15972.030273 262.158813 3307.26001 263.142395 38764.351562 267.172394 1599.310059 273.148499 2662.73999 277.157806 25195.929688 280.169586 2695.129883 283.132111 3746.959961 289.178009 1238.430054 301.14389 509.230011 306.184814 35387.558594 310.216309 5447.620117 326.210388 5835.330078 338.210785 107661.023438 342.242188 4210.399902 345.168793 4367.299805 348.196014 1979.449951 352.226593 43685.550781 366.205902 37178.46875 369.204712 6359.379883 370.237 208445.53125 380.221588 56312.269531 384.253204 24919.539062 398.196503 1656.939941 398.232086 901377.75 402.263611 72475.867188 404.242615 353732.59375 412.247894 379793.125 430.258606 4499028.5 430.449799 45866.640625 430.504211 730.530029 431.2229 2895.189941 444.2742 307063.4375 462.235809 31143.339844 462.285492 15621397.0 462.419312 10593.05957 462.484192 281890.5625 462.541809 59232.410156 462.615906 91820.460938 462.695892 74183.023438 462.769012 29220.720703 462.824799 9702.839844 462.898895 25616.330078 463.244995 30654.259766 463.789215 142.630005 475.629089 159.720001 480.13559 33371.589844 480.189514 333059.0 480.229797 259975.5625 480.297394 256733440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007736 PEPMASS=288.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=(+)-lycorine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1CN2CC3=CC4=C(C=C3[C@@H]5[C@@H]2C1=C[C@H]([C@@H]5O)O)OCO4 INCHI=InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m1/s1 INCHIAUX=XGVJWXAYKUHDOO-FWYOQMDTSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007736 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007736 SCANS=40 65.0373 1243.130005 67.053001 2474.97998 77.0373 1350.800049 79.053101 1710.550049 80.048401 1730.140015 82.064003 12729.94043 83.047897 11875.959961 91.0532 58498.238281 94.064003 2902.610107 95.048203 39948.0 96.079597 1720.219971 98.058701 604.570007 103.053398 918.450012 104.048798 751.580017 106.064201 18079.070312 107.048203 1918.01001 110.059097 4277.720215 111.066803 10871.5 112.074799 44804.71875 115.053001 4115.649902 116.048698 2136.219971 117.068298 1492.410034 119.048203 609823.3125 119.1483 8497.730469 119.212997 320.970001 119.255501 301.190002 124.074699 105512.367188 127.053001 493.01001 128.060898 1686.52002 129.068893 2046.23999 130.064407 368.730011 131.048203 3776.790039 132.043701 6499.950195 132.079803 433.600006 133.063599 1101.540039 134.059097 85635.632812 135.043106 65762.78125 136.074295 1146.290039 139.053497 1430.420044 141.069107 8107.580078 143.048096 2774.439941 143.0849 1008.48999 145.064194 4071.23999 146.057693 801.380005 147.020493 4131.439941 147.043106 1579890.75 147.120193 1443.420044 147.154602 27972.369141 147.185699 2299.659912 147.227997 4330.709961 147.273804 3647.48999 147.314407 1033.140015 147.388702 556.400024 148.075302 634.130005 149.057693 56381.890625 152.068802 25223.089844 154.076096 1347.189941 155.048401 272.380005 155.084305 8128.009766 156.080597 3431.76001 157.063599 1947.170044 157.101501 808.080017 158.095795 1455.060059 159.043106 16483.789062 159.079605 287.309998 160.0746 1513.790039 161.058502 6692.02002 162.054398 981.469971 163.038193 8112.330078 165.069107 17825.429688 166.063293 2880.22998 167.048203 473.880005 167.083893 24518.720703 168.055405 1500.709961 168.081604 15119.049805 169.063797 11787.849609 170.095001 5336.370117 171.042801 1269.02002 171.0793 2107.310059 172.050095 1103.089966 172.075394 2832.47998 173.058594 27959.589844 174.056107 7912.209961 175.037994 28232.5 175.074295 3960.419922 176.061493 1264.5 177.053696 404504.59375 177.071793 1595.449951 179.071594 2839.189941 179.084396 1766.920044 180.079697 7629.890137 181.063705 6496.890137 182.0952 2334.610107 183.079193 22184.859375 183.103104 1278.109985 184.076599 9703.349609 184.111206 20659.050781 185.058701 17281.349609 185.095703 2662.080078 186.090393 3240.379883 187.038193 1522.27002 187.073898 5000.890137 188.069702 27460.630859 189.053696 15038.290039 190.084793 286.519989 191.071503 3754.429932 192.079407 7120.810059 193.063202 3585.72998 193.087204 13906.169922 194.095306 216350.34375 195.079697 40390.039062 196.077698 12295.709961 196.110596 6111.029785 197.058899 14961.349609 197.082703 18177.349609 198.089905 18957.25 199.074295 90162.34375 200.105499 1729.609985 201.053696 16066.700195 201.089905 6261.97998 202.086807 364.299988 203.070206 732.440002 204.079498 4381.580078 205.061798 1332.589966 206.057404 456.660004 206.095398 928.77002 207.066895 12614.679688 209.058197 7748.399902 209.082199 20870.060547 211.073593 45683.628906 211.096893 2156.280029 212.071594 23648.400391 212.105896 130100.40625 213.052994 1457.280029 213.089401 55879.929688 214.049301 1332.199951 214.086502 43053.460938 214.121399 8163.430176 215.069397 2297.389893 215.106094 2117.050049 216.100906 3401.600098 220.074997 15125.94043 222.061401 1787.26001 222.090302 592753.0625 223.072495 61126.570312 224.104904 43952.960938 225.053299 5099.049805 225.083694 313523.375 227.069199 22075.130859 229.106598 12168.280273 230.116394 10421.959961 234.0905 2253.370117 235.074295 5549.77002 236.071701 3615.320068 237.077499 73994.3125 238.061203 4897.450195 239.091705 17259.259766 240.065399 6905.410156 240.100906 263910.09375 241.0858 102143.15625 242.116302 288553.90625 243.064606 563.97998 248.066696 736.549988 250.085205 151264.5 252.074097 3198.310059 252.100906 1074367.875 252.245407 727.159973 253.081802 24863.070312 255.087906 25440.25 257.081299 600.919983 257.101898 1214.280029 258.110901 4608.930176 259.119385 7202.790039 260.127197 26788.830078 262.134308 219.0 266.079987 3449.02002 268.096008 83666.34375 270.078888 10349.360352 270.111511 3457920.25 270.135803 216.570007 270.262604 38052.160156 270.304901 404.309998 270.360504 808.140015 270.423615 375.820007 284.090607 1987.02002 286.106598 24349.519531 288.039886 10247.570312 288.084412 30912.490234 END IONS BEGIN IONS TITLE=CCMSLIB00010007737 PEPMASS=572.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=14-O-anisoylneoline [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)O)COC INCHI=InChI=1S/C32H45NO8/c1-6-33-15-30(16-37-2)12-11-22(34)32-20-13-19-21(39-4)14-31(36,24(28(32)33)26(40-5)27(30)32)23(20)25(19)41-29(35)17-7-9-18(38-3)10-8-17/h7-10,19-28,34,36H,6,11-16H2,1-5H3/t19-,20-,21+,22+,23-,24-,25+,26+,27-,28?,30+,31-,32+/m1/s1 INCHIAUX=PMCAUYATZKXGHU-CVFQGTMVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007737 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007737 SCANS=41 102.090202 3680.560059 108.079903 1125.959961 154.121597 84585.429688 250.179199 2397.899902 255.1371 1714.25 277.15741 3061.610107 288.174194 3154.449951 291.174286 1579.25 306.184296 3526.669922 306.184387 6772.75 309.183502 1140.27002 309.21051 387.720001 310.215607 3812.51001 320.200195 12978.780273 326.209686 1849.420044 338.210602 78439.148438 339.2146 9615.820312 343.246307 242.809998 347.162903 186.0 352.226288 96183.046875 354.234009 775.039978 368.220306 388.369995 370.236908 245757.484375 375.158691 959.309998 384.252899 13325.469727 386.232391 3991.030029 388.247589 118511.039062 402.263306 121943.882812 405.169891 2680.73999 407.184509 1018.820007 418.258392 79224.992188 437.195892 1918.26001 440.222504 1360.339966 470.433807 127.18 472.248413 12454.160156 490.258606 734967.8125 496.269012 203636.34375 497.272614 29855.509766 504.274292 469478.9375 520.269409 597.26001 522.237915 5680.930176 522.285095 4880090.0 522.495728 33772.378906 536.300781 276108.0625 554.264099 14215.450195 554.312378 17024058.0 554.530029 315952.78125 554.593018 41177.800781 554.673523 77920.1875 554.761597 64875.511719 565.028625 126.989998 570.306824 436845.59375 571.458984 792.890015 571.5 1093.22998 571.612183 3196.459961 571.817993 7687.169922 572.14679 91026.328125 572.207825 880802.6875 572.246826 2133882.5 572.324707 630017088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007738 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=nicotinic acid [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=CN=C1)C(=O)O INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007738 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007738 SCANS=42 78.033096 93355.476562 80.048798 108956.25 96.043701 26577.859375 106.028198 14766.669922 110.059303 2355.820068 119.060204 1006.440002 122.023102 17936.199219 124.019096 2325.48999 END IONS BEGIN IONS TITLE=CCMSLIB00010007739 PEPMASS=169.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=beta-carboline [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC=C2C(=C1)C3=C(N2)C=NC=C3 INCHI=InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H INCHIAUX=AIFRHYZBTHREPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007739 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007739 SCANS=43 89.037903 1506.02002 113.037598 1908.650024 114.045898 3281.669922 115.053596 542717.375 115.151199 2656.179932 128.048798 2902.209961 129.056107 1454.949951 140.048798 78390.570312 141.056 50389.121094 142.064194 242631.546875 152.048996 7692.22998 153.044006 1825.349976 166.052094 4262.890137 167.059692 91354.5625 168.067505 1011190.25 168.185104 2264.47998 169.013794 13533.209961 169.075607 31736466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007740 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oxymatrine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-] INCHI=InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=XVPBINOPNYFXID-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007740 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007740 SCANS=44 70.064201 1432.73999 82.064301 937.429993 84.079903 5491.319824 94.064499 2818.360107 96.080101 15287.790039 98.059402 5811.100098 98.095802 94751.132812 105.069099 3098.780029 106.064598 6821.339844 108.0802 15274.410156 109.087303 4970.189941 110.095703 18243.369141 112.075104 45364.488281 112.111504 1256.699951 117.056099 952.409973 118.064697 4602.080078 119.084999 639.01001 120.080101 106354.070312 122.095703 90702.421875 124.111298 41512.421875 131.0849 3289.550049 132.0802 14502.469727 133.087906 75963.703125 134.095306 55907.070312 135.102493 25288.699219 136.074799 2586.840088 136.092804 894.849976 136.111298 668566.0625 136.2173 335.040009 137.1185 419483.1875 138.091003 3251.330078 144.080307 1696.849976 146.095795 20001.609375 147.103104 5033.669922 148.075195 21095.070312 148.091995 2298.0 148.111298 1522454.75 148.222 6674.970215 150.090805 12952.339844 150.126801 633262.0 152.106094 2561.219971 158.096298 3389.76001 160.111404 43011.589844 161.082794 83503.492188 162.090195 110893.953125 162.126999 264427.6875 164.106003 19560.179688 164.143295 4406.189941 166.121902 5900.100098 168.137802 1733.329956 172.111603 1611.560059 174.090805 10372.780273 174.127106 17085.910156 175.122406 5380.759766 176.106201 450713.53125 176.143005 44540.941406 177.138199 452985.40625 178.120407 8324.370117 179.129395 1814.050049 186.127396 2087.419922 187.122101 1138.319946 188.106293 67232.773438 188.1427 48313.390625 190.121597 75902.820312 190.158295 24055.789062 191.123703 15725.44043 191.154404 31166.509766 192.138 8692.25 192.161194 142572.6875 200.142899 313.519989 202.122299 15498.410156 202.1586 11431.700195 204.137405 33363.449219 204.173492 25269.480469 205.105896 12541.070312 205.132706 4072294.5 205.182098 5719.209961 205.264008 41766.25 206.189499 711796.875 212.143295 1268.839966 216.137894 5117.569824 218.153107 48223.710938 219.149002 306563.71875 219.184906 138916.53125 220.192307 346414.34375 229.169205 79520.140625 230.153595 98816.273438 231.185303 2132.919922 233.164093 175978.53125 235.179703 58328.199219 247.150101 26353.039062 247.179703 9209776.0 247.324203 99505.710938 247.365295 577.22998 247.419205 1132.390015 247.479599 333.570007 264.986694 1531.619995 265.11261 40879.378906 265.156097 96596.046875 265.190704 79187816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007741 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=piperine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007741 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007741 SCANS=45 69.068901 5182.890137 77.037697 6026.02002 79.053497 2897.810059 84.080002 17176.130859 86.095596 15349.759766 89.037804 2827.23999 91.0532 786.679993 103.053703 10951.179688 105.0327 3663.169922 109.051598 552.450012 112.075104 34488.480469 114.091003 2809.23999 115.0355 2573.209961 115.053596 769990.375 115.1521 11002.540039 115.1791 300.230011 115.216797 627.320007 115.257698 377.209991 117.032997 1287.27002 117.068802 20796.449219 122.096199 4020.47998 127.053596 20176.130859 129.069199 2496.100098 131.048904 4981.609863 134.095901 14132.0 135.043396 880743.3125 135.149704 10829.549805 136.075607 1354.119995 136.110794 760.130005 138.090805 549.599976 141.069397 460.549988 142.077194 1285.109985 143.028 1775.72998 143.048401 593814.75 143.157104 2457.889893 145.063507 12628.570312 147.044205 622.280029 149.058701 801.349976 150.090698 35312.660156 151.098297 91617.539062 155.048203 546.049988 157.064301 5582.870117 157.1008 7131.47998 159.043396 196605.09375 161.059006 8063.700195 164.106796 2438.969971 167.085098 1541.22998 168.079102 652.190002 170.072296 2309.159912 171.021805 2811.719971 171.043304 850369.9375 171.162003 3153.320068 173.058807 463636.375 175.037506 438.970001 175.071594 6573.810059 175.074402 4966.790039 183.044098 308.549988 184.075394 3966.610107 185.059692 4228.799805 185.095306 31192.269531 187.075195 2242.76001 200.046402 1853.859985 201.024796 11615.259766 201.054001 9020335.0 201.143097 39418.039062 201.184799 229131.890625 201.222794 51024.96875 201.271896 82903.070312 201.3246 67885.148438 201.372498 30519.140625 201.409393 13309.400391 201.458405 28790.539062 201.509293 9191.519531 201.559692 571.289978 201.684692 473.910004 201.872498 316.730011 202.033096 3070.379883 210.127899 195.059998 212.070404 1118.079956 213.053696 544.929993 213.090302 1241.189941 215.105804 46095.160156 218.117004 29531.419922 225.087494 266.459991 228.137405 1502.359985 230.1147 404.559998 232.132797 6778.47998 241.087006 238.300003 243.123901 566.880005 244.132797 2517.899902 254.116394 797.969971 255.128006 177.580002 256.132904 4283.069824 258.114105 744.440002 258.148102 43511.941406 268.132904 12565.650391 269.115387 1192.660034 284.127014 1887.050049 285.135315 8168.600098 286.059906 5495.290039 286.107391 23342.599609 286.143188 16513120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007742 PEPMASS=165.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ricinine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CN1C=CC(=C(C1=O)C#N)OC INCHI=InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 INCHIAUX=PETSAYFQSGAEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007742 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007742 SCANS=46 67.040802 1880.0 68.0485 3309.629883 78.032898 4849.200195 80.048698 13230.160156 82.027901 66777.476562 82.064201 6795.330078 83.0121 9838.049805 84.043602 77394.703125 92.048698 12366.620117 93.043999 8854.209961 93.057198 1683.050049 94.027901 4263.299805 94.051102 1770.72998 95.012199 2688.5 95.036102 2340.159912 96.043602 3261.459961 97.028 3989.149902 105.043999 15112.360352 106.028 4571.72998 108.043701 113595.640625 109.075401 805.72998 110.059303 140437.0625 119.059502 847.0 120.0439 2972.399902 121.039101 10313.25 122.023201 1364.829956 122.0466 29131.390625 123.053299 3314.149902 124.038902 4344.370117 126.054497 6131.589844 133.039001 4814.120117 135.054001 1440.680054 136.038605 12818.820312 137.070297 9216.969727 138.054199 1706983.0 138.161804 20311.140625 147.054703 717.179993 150.041595 103416.273438 162.529007 1912.420044 163.049606 4374.879883 165.037201 13556.879883 165.065201 10656315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007743 PEPMASS=216.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=robustine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=COC2=NC3=C1C=CC=C3O INCHI=InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3 INCHIAUX=VGVNNMLKTSWBAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007743 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007743 SCANS=47 89.037903 5814.450195 90.0457 9616.30957 115.053703 11366.240234 116.0494 9873.69043 117.056702 193027.15625 119.0364 1092.25 120.044197 2613.669922 127.0411 18258.769531 130.064697 1665.869995 131.048599 849.590027 132.080399 3927.560059 133.052094 1116.930054 134.059097 1123.459961 135.031006 1109.5 136.038605 2491.73999 140.049103 2241.27002 141.055695 1313.869995 142.064499 13694.969727 143.048492 1864.359985 144.043793 199851.5625 145.0289 2825.47998 145.051605 1386968.375 145.162399 20814.019531 145.192902 1008.72998 145.235306 1974.300049 145.280899 1657.219971 148.039307 2092.26001 149.046402 1880.920044 155.035995 8609.290039 156.043396 7545.450195 157.050995 3190.550049 158.059204 2742.340088 159.067093 1430.579956 160.038696 1195.859985 160.075104 77275.5625 161.010193 653.429993 162.0186 1588.089966 169.051605 567.599976 170.059494 67898.929688 171.044296 895.630005 172.039001 33504.730469 173.046402 91746.703125 176.033493 4062.909912 177.041107 1999.030029 183.031097 18225.220703 186.054504 20232.259766 188.034897 1262.98999 188.070099 68541.320312 198.054596 52873.351562 200.033707 3730.870117 201.013199 19918.240234 201.041595 13694966.0 201.130402 85188.21875 201.172302 347483.96875 201.2108 84166.84375 201.259705 122009.84375 201.312393 100789.976562 201.360504 48771.710938 201.397598 25498.199219 201.446106 47506.109375 201.497101 21448.439453 201.547104 3014.75 201.630493 588.690002 201.672699 1466.359985 201.685593 943.280029 201.860794 1233.560059 214.049393 97540.59375 215.995697 11366.950195 216.031494 29070.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007744 PEPMASS=260.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=skimmianine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007744 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007744 SCANS=48 77.037804 917.099976 91.053703 997.719971 101.038002 11153.519531 102.033401 550.349976 103.041397 744.580017 114.045898 3292.600098 115.053596 5902.569824 116.049301 2814.100098 117.0569 5815.140137 118.063698 2844.830078 120.0438 570.549988 127.0411 1490.089966 128.048904 108309.65625 129.0336 974.22998 130.028305 3622.610107 130.064301 1582.589966 131.035797 4014.409912 132.043396 1570.72998 140.048904 5761.470215 141.056702 6974.939941 142.064499 21456.050781 143.036102 1131.280029 143.071701 8505.230469 144.044006 19590.519531 144.078506 956.75 145.051605 30431.130859 146.058899 17067.580078 152.048904 1341.5 154.064606 396.649994 155.036102 1006.76001 156.0439 385765.0625 158.023804 1936.569946 158.058899 7798.160156 159.031097 21206.320312 160.0383 14953.959961 160.075195 3381.48999 162.017395 1223.650024 168.043793 1530.180054 169.051697 120193.179688 170.059097 170805.390625 171.031296 3738.699951 172.038803 59626.359375 172.071594 2254.22998 174.054306 55784.691406 176.034195 825.950012 182.059906 2397.830078 183.031204 1334.030029 184.013901 3869.780029 184.038803 1395367.0 184.163406 19934.109375 184.198303 368.869995 184.245895 438.98999 184.296707 288.920013 185.042496 183870.171875 186.018097 3285.22998 186.0522 42898.679688 187.026001 82283.09375 187.060501 8243.040039 188.069901 7957.819824 196.039001 1519.160034 197.0466 3616.590088 198.054504 228509.90625 199.028397 15306.679688 199.062195 4554804.5 199.151703 4429.399902 199.192398 86493.953125 199.229507 14827.94043 199.279099 24012.890625 199.331299 19724.300781 199.378403 6536.410156 199.414993 911.669983 199.4646 6391.640137 199.515106 344.51001 200.033798 48257.738281 201.018204 1952.369995 201.041504 1310450.75 201.068604 29195.490234 202.026306 2892.840088 202.177704 635.849976 204.054504 5513.370117 210.054703 7378.77002 211.026001 5924.259766 212.010605 1220.380005 212.033707 303486.21875 213.039505 77284.773438 213.077896 690.119995 214.048096 28636.519531 215.057007 88755.296875 216.039902 10023.55957 216.065002 2965602.25 216.199905 38411.5 216.238098 405.230011 216.289703 349.380005 225.041504 744.630005 225.066193 7595.799805 226.049393 228180.234375 226.986206 4935.890137 227.020401 55181.308594 227.057297 15230373.0 227.151505 92670.648438 227.196304 379425.3125 227.237106 89753.15625 227.289093 136231.171875 227.3452 114146.40625 227.396194 56881.269531 227.435593 27855.599609 227.487198 55462.191406 227.541397 23926.330078 227.594803 3121.219971 227.648895 309.130005 227.683304 797.969971 227.729004 1704.219971 227.741699 1486.900024 227.801605 437.649994 227.928497 1763.699951 228.028305 140880.890625 229.035797 214732.453125 230.020798 3634.5 230.044205 1185252.25 230.069199 5372.25 230.181793 2212.050049 232.049805 11792.169922 239.044693 330.779999 240.052994 962.849976 241.060699 2246.449951 242.044403 201487.390625 243.006195 280.089996 244.0327 5074.790039 244.059998 1691323.0 244.082306 586.289978 244.201706 3835.810059 245.037994 10723.839844 245.067703 4819833.5 245.166199 548.109985 245.212097 76925.953125 245.252502 6614.25 245.307205 12244.219727 245.366104 9839.169922 245.418793 1301.119995 245.514496 1219.050049 248.093994 1557.079956 250.517502 382.76001 252.026901 9550.169922 252.053207 6653.120117 255.077194 232.199997 256.053894 879.150024 256.529297 170.169998 257.003693 747.200012 258.075989 4624.399902 260.013306 11471.030273 260.052002 27007.509766 260.091705 26704002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007745 PEPMASS=247.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=sophocarpine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4 INCHI=InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2 INCHIAUX=AAGFPTSOPGCENQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007745 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007745 SCANS=49 79.053299 525.080017 80.048698 1125.719971 81.032501 1846.189941 84.080101 1385.900024 91.053703 2256.709961 94.064903 1945.609985 96.0438 796.26001 96.0802 33633.210938 98.095802 8027.509766 104.049301 536.289978 105.069199 875.409973 106.064499 1220.23999 107.085098 279.089996 108.080101 36559.75 109.051498 343.679993 110.059502 6368.759766 110.095901 5872.97998 112.074997 4540.350098 112.111702 2276.969971 117.056602 661.539978 118.064301 881.76001 119.085197 1395.51001 120.080498 5218.080078 122.059601 5335.339844 122.095901 13078.290039 124.111397 2872.22998 130.064407 711.909973 131.072495 599.159973 131.0849 450.720001 132.080002 1440.369995 133.0513 892.880005 133.100494 405.589996 134.059494 4473.799805 134.095795 9262.290039 136.074707 2703.72998 136.111404 401969.40625 136.218094 4056.830078 138.090805 1264.219971 138.126907 44676.71875 144.080994 721.070007 146.059296 10008.030273 146.095993 3779.600098 147.103195 719.039978 148.074905 22032.769531 148.111404 100634.601562 150.090607 14354.830078 150.126999 255924.875 152.106705 503.410004 152.142395 18890.539062 158.095398 1772.280029 159.067307 667.690002 160.075394 7938.319824 160.111603 3391.050049 162.090607 17074.210938 162.127304 5936.339844 164.106293 15694.769531 166.121201 409.730011 168.138107 734.929993 170.095596 257.790009 172.075104 961.76001 172.110901 1646.26001 174.090805 16665.279297 174.127197 6864.560059 176.106094 35695.140625 176.142593 1441.189941 177.138107 4361.100098 178.122406 1603.439941 179.128494 2732.22998 179.153503 747064.1875 179.275803 6397.879883 184.111694 520.450012 186.091003 7357.279785 186.127304 1988.77002 188.106201 13655.55957 188.143005 6414.870117 189.103302 3791.73999 190.121704 5950.899902 190.158493 318.660004 191.117599 12388.200195 192.138901 732.559998 198.127197 451.200012 199.123596 519.25 200.106598 4975.609863 200.142502 1649.48999 201.138702 1649.709961 202.121994 9701.05957 202.158707 1773.050049 203.120193 3112.050049 204.138107 6453.450195 205.135605 1370.02002 210.128799 410.779999 212.142395 1317.709961 214.121307 689.650024 214.145798 3148.889893 215.116898 328.540009 216.137405 13846.870117 217.1353 5181.990234 218.153107 19702.140625 219.184906 1288.319946 227.153397 63845.730469 228.138199 46861.550781 229.169098 126224.703125 230.1539 45339.730469 241.132996 1102.48999 243.148697 7715.600098 245.135605 6661.189941 245.1642 2194430.5 245.307999 25844.640625 245.348694 275.730011 245.402802 392.440002 247.104904 12129.370117 247.142197 27269.199219 247.180099 25005524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007746 PEPMASS=245.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=uridine [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007746 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007746 SCANS=50 70.027901 1496.400024 96.007401 6489.609863 113.033997 121101.84375 133.048996 1121.98999 198.028595 536.309998 208.0354 727.219971 225.9664 296.329987 227.066299 741.929993 238.974304 4293.080078 END IONS BEGIN IONS TITLE=CCMSLIB00010007747 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=americanin A [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC2=C(C=C1C=CC=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO INCHI=InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2 INCHIAUX=NTXXGPYGMQQSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007747 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007747 SCANS=51 77.038498 3122.560059 79.053596 3049.629883 89.037598 1042.859985 91.053902 53176.089844 101.038101 1641.189941 102.046097 50966.871094 103.053001 16747.480469 105.033302 1315.650024 107.049004 41486.820312 115.054199 7302.959961 117.033302 5769.189941 117.069901 3520.659912 119.048897 198523.515625 123.043701 76619.929688 127.053902 4376.5 129.033203 796.890015 129.069504 1271.22998 130.041107 133303.5625 131.048203 84598.65625 133.028198 9060.219727 133.063995 6619.700195 135.043793 239175.15625 137.022705 2543.340088 137.058502 16882.789062 143.048904 2126.219971 144.055893 1012.719971 145.027893 2220.590088 145.064606 8196.490234 146.035797 928.109985 147.023605 3323.949951 147.0439 1033363.75 147.154404 4508.149902 148.051102 835237.0 148.162003 733.909973 151.038605 5020.899902 155.049103 3617.919922 157.064102 1647.48999 159.043594 12664.549805 161.059494 18791.220703 163.038696 210830.84375 165.054398 148105.5 165.072006 1422.930054 171.043793 21330.980469 173.059494 36742.050781 175.038498 48802.730469 175.075104 20760.779297 178.077698 1571.459961 179.0849 2769.820068 181.063904 2161.370117 181.101303 1103.280029 183.042999 1447.25 184.051193 1318.069946 189.054504 92374.382812 189.071899 16049.299805 191.085007 26849.470703 194.071594 3860.929932 195.079407 5548.990234 197.059296 1050.030029 200.061005 1059.26001 200.962799 589.919983 201.054398 272099.15625 202.0784 5070.430176 205.064499 10751.519531 207.080597 14280.910156 209.058701 1209.709961 209.095901 8539.780273 210.066696 1854.829956 211.074799 2785.649902 217.064301 5585.169922 218.071899 10852.19043 219.080002 108027.351562 221.059494 15253.679688 223.074707 13157.589844 225.090897 2127.76001 227.068497 635.309998 229.064499 19172.349609 231.078903 821.890015 233.059601 10185.769531 235.074997 62228.128906 237.053802 7157.580078 237.0905 51186.671875 239.069794 10745.169922 241.084595 1939.72998 242.056 579.309998 245.058899 7157.160156 247.074997 286082.15625 249.054398 7233.279785 250.061905 19141.0 251.069595 36339.21875 253.0495 1796.47998 253.085495 28695.660156 255.064499 6014.02002 255.100494 6112.22998 257.059204 30618.210938 260.045807 2545.570068 263.070099 65243.589844 265.08551 157582.15625 266.055115 1456.319946 267.065002 104557.34375 269.079803 17796.410156 274.062714 2247.469971 275.070007 188268.90625 278.057495 6567.100098 279.06311 1426.599976 281.080505 57084.398438 283.0961 36577.050781 285.075592 1946.02002 293.049194 3158.969971 293.080597 1181583.625 293.237091 440.119995 296.064697 701.880005 299.059601 909.26001 299.091095 392977.375 311.059692 7853.470215 311.091003 2537456.75 311.253387 27685.849609 311.299286 664.809998 311.360291 1074.47998 311.427094 741.809998 329.069214 5913.790039 END IONS BEGIN IONS TITLE=CCMSLIB00010007748 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=acetonylidene Americanin A [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)/C=C/C=C/C1=CC2=C(C=C1)OC(C(O2)CO)C3=CC(=C(C=C3)O)O INCHI=InChI=1S/C21H20O6/c1-13(23)4-2-3-5-14-6-9-18-19(10-14)26-20(12-22)21(27-18)15-7-8-16(24)17(25)11-15/h2-11,20-22,24-25H,12H2,1H3/b4-2+,5-3+ INCHIAUX=RCKPFEXECYJLFV-ZUVMSYQZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007748 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007748 SCANS=52 91.053802 11951.849609 95.048599 1288.349976 102.046097 12957.860352 103.053703 10814.629883 105.033302 1646.050049 105.069901 5840.700195 107.048897 5182.790039 115.054001 29564.109375 117.069901 7164.790039 119.049103 43308.421875 119.085197 1510.619995 123.043999 117310.726562 127.054001 5325.709961 128.061295 3960.030029 129.069504 8217.879883 130.041199 44501.621094 131.048706 58329.890625 131.085495 5124.5 133.028107 4601.609863 133.064606 34530.648438 135.0439 41858.609375 136.050995 8019.890137 137.023102 1497.369995 137.059097 10117.769531 138.066299 1000.799988 141.069702 9898.379883 143.048996 51766.261719 143.0858 981.26001 145.064606 47346.789062 147.0439 376788.625 147.080795 8675.160156 148.051193 276839.25 149.058304 91498.242188 152.061707 1938.569946 153.069397 2838.75 157.064301 16508.429688 159.044205 17806.050781 159.080399 30020.580078 161.059601 423269.59375 163.038696 24721.019531 163.074799 59474.539062 165.054703 13691.719727 167.085205 4508.819824 168.056595 219.550003 169.064697 13003.230469 171.0439 19139.619141 171.080002 6840.509766 173.059402 50032.140625 175.037094 578.609985 175.074997 71030.65625 176.061203 688.539978 177.054092 5880.279785 177.090805 2260.050049 178.075104 497.029999 179.070297 18252.449219 181.064804 6806.240234 183.042694 1800.400024 183.079895 2962.790039 184.051605 6739.169922 185.059204 28285.449219 185.0961 647.340027 186.064407 5437.120117 187.074997 154017.515625 189.054398 19068.599609 189.089905 7928.009766 190.058502 2123.179932 192.073807 1009.830017 193.065094 1692.939941 195.0802 15833.370117 197.059494 10158.540039 199.075104 40050.230469 201.054199 3879.310059 201.0905 6370.27002 203.070099 360948.46875 204.074799 63175.359375 205.062805 6902.700195 205.085297 131175.6875 209.059402 199.929993 211.075104 13907.070312 213.090698 7179.009766 215.070206 82081.882812 217.085602 10517.580078 217.101898 2501.280029 219.080093 17550.830078 219.173004 571.530029 221.059296 6073.240234 221.094498 380.820007 223.075195 36631.46875 225.089996 1030.310059 226.061096 9033.709961 228.077393 1718.719971 229.062897 4954.930176 229.085495 102612.890625 233.058701 8462.589844 233.093704 4679.430176 235.075104 41981.109375 235.112396 1852.810059 237.054092 2606.659912 237.090607 9997.719727 239.069794 16679.720703 241.050507 1569.300049 241.085693 76458.523438 242.056396 4724.069824 245.059494 7458.089844 245.095306 14181.160156 247.075195 111230.921875 249.054001 3980.22998 249.088501 5374.140137 250.061401 6397.450195 251.070007 57386.269531 251.106598 10065.360352 253.047897 1688.540039 253.085495 10915.370117 253.123306 679.280029 255.065094 36887.039062 257.080292 30938.429688 258.064301 4420.169922 258.084198 3175.719971 259.095886 8806.799805 261.091003 11878.110352 262.062408 449.829987 263.070099 116917.90625 263.106689 18887.869141 265.085388 49723.679688 266.056885 1775.099976 267.065002 129463.023438 267.101898 11454.75 269.080688 206681.921875 271.071411 4151.350098 272.082214 1159.329956 273.090515 16462.289062 274.062012 685.52002 275.069885 112407.40625 277.127411 419.369995 278.091614 882.880005 279.065399 7367.47998 279.1008 27689.849609 280.105499 4763.970215 281.080505 163487.859375 281.117004 16756.490234 283.093903 5878.240234 285.075104 5050.450195 287.106293 8124.069824 289.085693 19036.419922 291.064301 5080.259766 291.101288 100315.84375 293.05191 1306.560059 293.080688 516452.875 296.100708 5630.930176 297.111603 95514.4375 300.077087 3320.27002 303.065887 667.669983 303.101715 2520.969971 304.072113 1840.290039 305.11731 9198.740234 307.096191 40444.960938 309.111786 255476.21875 311.091309 43289.890625 315.101501 15599.679688 317.08139 198.289993 318.087891 4886.970215 321.111908 25041.710938 323.127197 8175.660156 325.107086 1487.589966 326.109497 345.579987 327.122406 6510.689941 333.111786 132092.328125 339.090088 2038.969971 339.122406 584909.125 351.087402 1689.349976 351.122314 516640.875 369.093597 21988.570312 END IONS BEGIN IONS TITLE=CCMSLIB00010007749 PEPMASS=721.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=isolariciresinol [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O INCHI=InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 INCHIAUX=OGFXBIXJCWAUCH-KPHUOKFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007749 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007749 SCANS=53 91.053001 6987.899902 102.045097 742.590027 103.053001 4359.049805 115.053001 28898.480469 116.059898 7677.629883 117.068497 5305.5 126.045303 991.539978 127.053101 13508.009766 128.060501 48245.789062 129.068298 79060.828125 130.039398 540.460022 131.047897 23137.380859 131.084198 57785.269531 133.099106 1007.080017 139.052902 2365.600098 140.060806 1765.140015 141.068604 80871.226562 143.048004 3606.23999 143.084198 4683.910156 144.055603 15290.530273 145.063293 18813.189453 146.035507 1097.180054 146.070602 10490.379883 148.048798 2794.120117 151.074203 4670.109863 152.060898 2211.030029 153.0681 2554.51001 155.047501 1894.670044 155.083298 335.730011 156.054993 1980.5 157.063507 64468.039062 158.070694 61643.78125 159.042892 12114.219727 159.078796 82223.1875 160.0504 17739.599609 161.094803 8571.360352 162.065796 1274.98999 163.074097 7830.220215 168.055099 3646.080078 168.079498 955.929993 169.063507 65151.839844 171.042694 8027.629883 171.077896 10422.660156 173.058197 19261.369141 173.094604 3076.26001 174.066101 386189.25 176.044403 1900.170044 176.077301 9486.080078 177.089905 2504.909912 183.0793 2672.330078 185.058395 5396.189941 186.065994 57916.109375 189.089493 794049.0 191.104706 68874.492188 201.0896 323727.34375 207.100403 10796.490234 219.068802 10925.910156 219.100006 5321614.0 219.193695 4165.459961 219.236603 99360.382812 219.274796 8467.379883 219.326004 19343.029297 219.381897 16814.880859 219.431702 4467.910156 219.522095 3048.169922 235.095306 14008.280273 237.110901 70937.203125 273.111786 884.570007 275.104309 765.76001 282.278015 12390.799805 325.141907 27934.550781 331.152008 659.340027 337.142914 1215.98999 339.084503 5300.419922 344.154602 2271.929932 357.095795 9675.169922 359.147705 35482.300781 361.126892 3700.25 366.173401 326.109985 367.1716 7481.629883 369.131104 3131.040039 377.15921 4241.790039 380.135895 3210.570068 380.638 1774.26001 383.144989 576150.0625 406.222687 2896.879883 409.164398 2178.699951 423.175903 1529.280029 434.253906 1485.359985 439.173309 233.539993 448.233185 221.649994 460.268402 293.790009 461.648193 200.919998 475.1745 2449.659912 483.199402 1639.23999 498.187103 1940.640015 498.690613 360.929993 503.205109 581.630005 523.167908 1578.199951 524.155701 549.25 527.205994 6323.350098 539.206299 2182.040039 547.229919 629.539978 553.321289 174.229996 560.214111 14371.19043 560.7146 7358.660156 567.203003 2430.01001 567.258789 560.26001 568.712219 716.330017 577.242676 36389.75 583.328186 956.590027 595.253174 3926.199951 597.268311 6031.370117 641.22583 453.100006 641.727905 215.970001 642.434082 145.779999 645.266479 4539.560059 652.258118 573.390015 663.258911 5858.22998 675.282471 525.950012 681.269592 24118.910156 687.280823 1821.449951 699.279114 193416.21875 702.293884 3947.699951 703.276489 14475.459961 717.289185 30731.009766 720.308899 5009.870117 721.264099 8214.879883 721.321472 1353961.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007750 PEPMASS=493.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=americanin B [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC2=C(C=C1/C=C/C=O)OC(C(O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O INCHI=InChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+ INCHIAUX=VDIFGESBHJLSFS-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007750 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007750 SCANS=54 118.041199 357.410004 119.048897 6702.430176 123.0438 11285.929688 130.040802 3471.310059 146.035599 1471.800049 147.043793 170324.765625 148.050797 43609.699219 159.043793 26007.039062 165.054092 6026.430176 172.0513 15243.139648 178.077606 3489.429932 183.044296 1179.680054 184.051193 1693.76001 185.059402 9246.700195 187.053497 2014.599976 190.076904 1048.339966 199.037994 3284.719971 201.054306 86932.609375 205.049393 6890.290039 207.080399 10306.929688 208.084 1759.280029 211.074707 1621.140015 212.199493 617.890015 215.0811 5641.970215 217.064896 8488.44043 219.081207 3105.889893 225.090195 2196.320068 226.061707 626.840027 233.094193 811.200012 234.066406 2145.179932 235.074997 53662.828125 236.080093 9887.139648 237.222595 208.649994 240.077103 5012.379883 245.059006 9651.730469 247.075104 32289.160156 249.053894 3190.77002 251.070007 15164.019531 253.085602 42381.890625 254.054901 985.02002 260.082886 469.019989 263.070007 141971.171875 265.084808 42921.679688 266.056885 2671.300049 267.065002 14329.280273 269.080597 16885.359375 272.09671 186.5 273.054688 12162.549805 275.069885 66035.21875 277.050903 2101.699951 277.084808 15331.629883 279.065308 47958.210938 281.080292 325611.25 283.092712 38044.570312 291.064911 179281.28125 293.080292 394572.21875 295.094208 123078.15625 305.080505 25974.019531 307.095795 28869.759766 309.044006 8612.969727 309.075409 2499204.75 309.235992 5132.410156 312.098389 291133.84375 317.080505 28756.060547 319.095703 3989.26001 321.075592 20715.009766 323.091003 40108.699219 327.086304 16655.419922 335.090912 143577.15625 347.090912 51801.609375 364.104797 258.579987 381.110901 4493.950195 389.101196 1836.280029 392.100586 430.649994 395.093597 306.76001 401.101501 19358.570312 409.107086 8208.139648 410.111389 1705.569946 411.122314 4215.930176 413.102814 7535.629883 427.117188 283916.78125 431.11261 10189.599609 433.127991 5958.839844 439.117401 95834.726562 445.127808 330861.5625 457.127808 320000.3125 475.138489 547166.25 493.104706 21657.289062 END IONS BEGIN IONS TITLE=CCMSLIB00010007751 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=americanin D [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C=C1C2C(C3=C(O2)C(=CC(=C3)/C=C\C=O)O)CO)O)O INCHI=InChI=1S/C18H16O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h1-8,13,17,20-23H,9H2/b2-1- INCHIAUX=CGSLPFBMGQUTKF-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007751 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007751 SCANS=55 79.054001 2729.790039 89.037804 1430.02002 91.053902 43742.238281 101.037903 1079.920044 102.046097 40475.148438 103.0532 12257.530273 105.032799 556.880005 105.033798 470.660004 107.048897 37081.078125 115.054199 5826.819824 117.033302 5199.529785 117.07 2761.179932 118.041 1209.030029 119.049004 162506.21875 123.0438 60200.851562 127.053802 4262.859863 129.033203 1190.52002 130.041107 108390.726562 131.048294 67262.359375 133.028107 6910.200195 133.064301 4955.620117 135.043793 196540.890625 137.023193 1690.26001 137.058807 13153.830078 143.048904 3834.629883 144.056107 1183.150024 145.065094 9076.490234 146.036102 1394.359985 147.021301 1985.48999 147.0439 845679.0 147.154404 2745.969971 148.031799 2813.850098 148.051102 685391.0625 148.162506 387.480011 150.062195 7525.290039 151.038605 3390.76001 155.048798 2179.330078 157.064896 2174.919922 158.0354 1023.809998 159.043503 7923.359863 161.059601 14077.410156 163.038696 174041.71875 165.054398 118787.25 166.076706 1104.969971 167.084396 1371.939941 171.0439 17205.560547 173.059494 29927.419922 175.038696 37435.449219 175.075195 19036.640625 178.076904 1664.829956 179.0849 2519.310059 181.064697 1514.530029 181.100204 1223.02002 183.0439 1739.060059 183.080002 229.600006 185.058304 523.869995 189.054398 78314.179688 189.071396 11067.759766 191.0849 18009.769531 194.071793 7693.240234 196.171097 311.950012 197.059204 720.159973 200.059998 1115.459961 201.054504 217544.328125 202.078201 2275.600098 203.087402 1752.290039 205.064697 8849.69043 207.0802 11419.410156 209.060593 1873.349976 209.095795 6504.330078 211.074799 2766.030029 217.064697 4584.220215 218.072006 8587.169922 219.079895 79283.679688 221.059204 12594.009766 223.074997 11207.849609 225.090897 1831.439941 229.064499 12737.169922 233.059006 7794.830078 235.075104 51067.390625 237.054306 6045.990234 237.090607 37145.019531 239.069702 11244.469727 241.049393 391.529999 241.085297 2167.48999 242.058197 670.849976 245.059402 3733.48999 247.075195 227858.234375 249.054306 5567.879883 250.062103 15404.089844 251.069794 28156.279297 253.047806 1616.73999 253.086105 24176.429688 255.064606 5450.720215 255.100601 4031.060059 257.059296 23475.580078 260.047211 1434.060059 263.070099 49944.839844 265.085602 125702.90625 266.056305 1313.939941 267.064911 52363.640625 268.069397 12827.009766 269.080292 14920.959961 271.095215 1913.810059 274.062714 1952.530029 275.070099 144883.5625 278.056396 4128.040039 281.080505 47321.539062 283.095703 22075.759766 285.075104 2319.679932 292.071594 2499.75 293.050903 3127.129883 293.080597 890816.125 296.067413 1129.51001 299.091187 291446.4375 311.05661 6887.759766 311.091187 1906908.625 311.253387 15514.80957 311.30069 235.059998 311.361298 202.649994 329.070404 8194.629883 329.101593 1730072.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007753 PEPMASS=543.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pinoresinol 4-O-glucoside [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O INCHI=InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1 INCHIAUX=QLJNETOQFQXTLI-JKUDBEEXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007753 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007753 SCANS=57 94.040199 1685.560059 115.053101 54127.050781 122.0354 5194.52002 128.060898 9138.589844 129.068604 9076.339844 131.048096 14749.849609 132.055405 8753.950195 137.058594 168978.53125 143.048004 24005.830078 144.055603 37448.628906 145.048203 2794.790039 151.037903 10804.410156 152.061096 388.130005 157.063599 16738.960938 160.050797 133008.75 168.056107 1289.22998 171.080093 741.409973 172.050797 22369.390625 174.066101 10478.870117 175.074097 789803.75 184.050705 6416.410156 184.0746 11370.150391 187.074097 292275.5625 189.0896 51987.859375 194.113403 310.690002 196.051193 6487.959961 199.074097 5485.879883 200.060196 408.850006 201.068497 1122.099976 202.076599 6640.790039 203.084106 13819.969727 204.088593 2051.330078 205.0616 2025.949951 205.084702 201983.125 211.074295 22086.259766 212.046097 5990.189941 218.071304 2504.879883 219.079102 19047.009766 223.095596 2054.48999 227.069199 15732.69043 230.070801 699.109985 231.079407 31366.300781 232.0849 8280.320312 233.058701 1908.030029 233.093201 4558.47998 234.065598 7008.290039 235.095398 430547.875 239.069199 44012.738281 241.048706 1662.47998 243.102402 249.600006 247.074402 15740.379883 248.082001 31395.150391 249.087906 11737.360352 250.092499 805.200012 251.105194 11893.860352 253.122894 1542.680054 254.091095 1255.939941 254.246597 1951.400024 255.064102 37905.710938 259.07431 24169.519531 261.053711 1102.959961 262.095886 2144.290039 263.105499 79571.773438 264.076813 15470.200195 269.078796 2936.850098 270.087585 72674.273438 271.095001 156062.40625 275.104095 260.0 275.105591 243.5 276.077087 24246.660156 278.056702 1055.849976 279.100098 56471.628906 281.078491 4004.570068 281.115509 5946.149902 282.0896 2891.550049 282.27829 12824.540039 283.095612 32489.710938 286.111389 288.98999 290.092987 2369.590088 291.100403 300057.28125 293.079712 15467.419922 296.10321 19740.25 304.117096 4095.149902 305.116791 8423.639648 308.102905 19829.789062 309.109894 26546.099609 311.126495 102844.210938 313.141815 14130.209961 323.126587 372091.1875 325.112213 39166.550781 325.141296 7646.700195 329.138 2936.350098 341.137085 804425.4375 379.173706 331.130005 392.169495 173.839996 395.131287 357.320007 451.144501 852.73999 466.173889 679.349976 471.147888 3165.070068 488.169312 4276.220215 497.1987 396.579987 503.190887 6978.600098 521.201477 29734.759766 523.208313 1741.680054 528.213806 390.0 538.227783 26504.349609 539.302917 925.539978 540.173523 3940.23999 540.674011 1989.560059 543.183411 697556.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007754 PEPMASS=387.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=eudesmin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3 INCHIAUX=PEUUVVGQIVMSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007754 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007754 SCANS=58 77.0382 1157.829956 103.053902 9076.669922 105.033501 368.0 107.049004 11576.719727 108.056198 1764.390015 115.0541 25225.689453 116.060204 3718.090088 126.045898 1510.869995 127.0541 7373.339844 128.061798 73631.429688 129.069199 18249.509766 130.075897 10724.639648 131.049103 58804.570312 131.085495 2244.159912 135.044098 26880.609375 136.051605 123356.976562 139.075195 6649.649902 140.0616 6614.77002 141.069397 3980.389893 142.041306 3828.600098 142.076599 882.650024 143.048996 12711.910156 143.085403 3517.310059 144.056396 11379.080078 145.064194 45924.5 149.059006 3758.280029 150.067001 3242.840088 151.053696 4634.430176 151.075195 1806405.875 151.187103 1568.900024 153.068695 984.619995 155.049194 2462.969971 157.064606 238136.75 158.072098 392282.03125 159.0439 453391.25 160.087708 2821.040039 161.059204 9223.320312 161.094803 1695.560059 163.074997 11395.910156 165.070602 3244.26001 165.090698 23223.410156 167.070404 5725.649902 168.056503 915.48999 168.078903 2128.949951 169.064606 6218.069824 171.043793 361.339996 171.080093 9898.230469 172.087997 71604.851562 173.059494 13815.30957 174.045197 7127.290039 174.067307 2301736.25 179.070099 146573.890625 181.086197 3777.0 183.079498 1057.26001 184.075806 1101.839966 185.059601 7038.459961 185.095901 303.720001 186.067093 59459.148438 187.073105 6319.029785 188.082901 215075.03125 189.064194 10885.759766 189.090805 7797762.0 189.217194 113809.453125 190.072693 5153.459961 191.070206 128346.53125 192.096695 2274.77002 192.109894 1666.699951 193.085602 60103.429688 194.072403 2011.089966 197.059402 20073.789062 200.082703 2461.419922 201.066406 10310.330078 201.090805 3180356.25 203.082901 2795.169922 203.106003 769363.25 205.064896 716.710022 207.080505 1549.569946 208.048798 485.929993 209.059692 5927.209961 210.066605 9905.820312 211.074799 16182.179688 213.090897 71829.65625 215.106598 19862.789062 216.078598 5598.02002 218.0728 13557.540039 219.101395 836337.0 221.0961 1776.01001 222.067505 1644.329956 223.074997 8467.919922 224.082901 265549.6875 225.054092 36334.570312 225.089493 44051.730469 227.106796 22620.509766 230.071503 379.070007 231.077301 9654.990234 231.101303 1057306.625 234.067307 3325.179932 235.112305 1409.119995 237.053894 1385.209961 237.091293 15680.370117 237.127808 312.910004 239.069901 5519.609863 239.1064 10566.969727 240.079498 225668.359375 240.116699 437.609985 244.087708 1308.359985 245.095795 35474.410156 246.065796 784.48999 246.102402 22027.439453 247.075394 10091.719727 247.112 4269.029785 249.111893 795663.0625 251.069 1257.060059 251.105392 2590.909912 252.078003 7193.259766 252.121796 356.149994 253.048599 1622.01001 253.085602 35678.339844 254.092606 71218.34375 255.062897 687.830017 255.101196 848564.625 256.104706 125702.367188 257.101501 7375.370117 259.071198 1462.27002 259.111786 9171.330078 261.091003 56485.128906 261.127197 511.920013 262.061401 952.669983 263.068298 2821.620117 263.104614 11115.049805 265.086395 6218.819824 265.123108 7711.22998 266.060303 340.720001 267.064301 836.830017 267.101196 11323.660156 268.070587 2281.149902 268.1091 1108247.625 269.080505 56587.25 270.116913 3274.469971 272.083099 572.880005 273.090698 11703.269531 274.064606 524.190002 274.097687 8347.30957 275.068512 3151.129883 275.105988 25489.289062 276.113586 89185.171875 277.085602 9023.570312 278.092712 24297.099609 278.127411 11468.419922 279.099915 6915.009766 281.078613 5228.959961 281.117706 18938.339844 283.069 9433.969727 283.096313 2714313.75 288.076294 326.480011 288.1138 262094.953125 289.085297 35340.578125 290.092499 34031.480469 291.065094 3134.340088 291.137085 24568.759766 292.108612 14007.0 293.116608 220598.734375 294.082214 1399.329956 294.122589 21362.75 295.096802 6004.149902 296.10379 17496.0 296.140411 1071.630005 298.082092 7138.890137 298.119812 7773460.0 298.144806 3196.340088 298.27829 37404.5 298.322693 309.429993 298.381409 243.279999 299.096802 2321.379883 299.126007 5078450.0 304.1091 31568.609375 305.116913 306675.5625 306.086304 12705.169922 307.131805 56801.820312 308.104309 1433.189941 308.140015 91008.078125 309.112091 41181.410156 309.145905 31805.25 311.127502 1033321.75 312.131805 95400.6875 314.147308 1137.109985 319.089905 1110.040039 319.132599 1094030.75 320.108093 4990.689941 320.140106 3513935.5 320.168915 827.570007 321.111908 246683.8125 323.158691 1757.72998 324.135101 851467.5 325.1409 115584.992188 327.122589 924.289978 327.156311 17714.179688 335.127594 14046.679688 336.135315 1353495.625 339.126587 10847.719727 339.158691 1655012.125 340.162201 359294.03125 341.173706 690563.375 349.143005 5462.5 351.121704 28639.339844 351.158905 10311879.0 351.188293 1776.170044 351.331207 92101.351562 351.381592 179.830002 351.515411 284.450012 357.169312 14655.679688 367.154205 3286.290039 369.128998 54519.199219 369.169495 17739758.0 369.200287 1688.900024 369.34671 275515.71875 369.535492 9949.419922 369.650696 220.910004 369.785309 166.679993 370.107788 1637.079956 372.178406 33952.121094 385.164307 306371.6875 END IONS BEGIN IONS TITLE=CCMSLIB00010007755 PEPMASS=439.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=gomisin A [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3 INCHI=InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3 INCHIAUX=ZWRRJEICIPUPHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007755 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007755 SCANS=59 194.114105 395.399994 194.154099 2561.139893 199.187698 3445.98999 224.1185 229.0 228.231598 3198.929932 247.241104 1936.969971 254.248306 675.349976 256.263214 11982.900391 265.252899 1601.680054 272.294495 10631.169922 293.211609 284.980011 298.310303 474.0 302.304199 437.890015 316.319885 86566.929688 328.283813 462.029999 337.171295 1232.630005 342.143311 20055.099609 354.005096 1597.709961 360.106995 236.320007 369.19989 2767.110107 393.128387 1040.589966 398.172394 4277.350098 399.2117 1255.560059 404.19281 253.880005 409.125214 356.470001 410.163086 1199.48999 410.665894 1099.550049 415.174103 7353.310059 416.182312 592771.125 418.151611 3315.840088 418.654694 1348.410034 419.166992 2745.719971 419.670593 2366.429932 420.172211 303.869995 421.161591 2856.310059 423.199585 5354.330078 425.638092 377.130005 426.137787 1661.790039 427.086487 2762.25 427.160004 27038.410156 427.658112 4849.100098 428.675598 7503.790039 429.083801 9750.910156 429.188904 13553.650391 432.083099 506.839996 434.217285 48290.308594 435.145599 665.679993 436.162689 155330.125 436.664215 77040.289062 439.079895 4316.930176 439.129211 33819.140625 439.172302 8846542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007756 PEPMASS=267.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=honokiol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007756 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007756 SCANS=60 115.053398 1594.48999 128.061401 1375.589966 131.048599 2928.780029 132.056198 1135.02002 133.063797 3377.47998 134.070404 960.26001 139.053696 696.969971 141.069702 7391.399902 145.064804 1687.47998 147.078903 1354.959961 151.053802 1100.630005 152.061493 4024.350098 153.069107 7601.259766 155.048904 1472.640015 155.085098 3269.48999 157.064697 2131.969971 163.054794 1858.650024 165.069397 30650.880859 167.084198 3411.659912 168.056793 2441.080078 169.064606 25122.550781 169.100693 1019.23999 171.078506 3554.709961 176.061493 3278.600098 178.076996 7907.220215 179.084595 14826.629883 181.064606 27249.679688 181.100494 2532.860107 183.044296 910.299988 183.079697 32040.339844 184.051605 5424.5 185.057205 2388.939941 185.094406 708.280029 189.070206 6255.160156 191.084503 5542.350098 193.064407 22919.679688 193.100601 3255.629883 195.079803 18122.210938 197.059204 229299.25 197.095795 14132.480469 199.073593 24051.529297 202.077194 1616.140015 203.084305 2887.699951 205.064697 2891.040039 205.1017 4066.949951 206.071701 2170.72998 207.079895 41719.75 209.095505 20137.980469 210.067093 33861.96875 211.074707 147831.6875 211.111496 9000.469727 213.087494 3763.469971 215.084702 2960.550049 218.072998 2693.48999 219.079895 9235.040039 219.117096 458.299988 220.0867 4364.220215 221.095795 16907.650391 221.132294 989.75 223.074997 36218.601562 223.111404 10781.230469 225.090195 83249.65625 226.098099 362752.3125 227.102295 71483.09375 231.116699 1413.069946 233.095795 10357.759766 237.090393 140691.53125 237.127594 4566.910156 239.106003 500966.25 241.1185 14312.589844 247.111496 11230.94043 249.126694 16076.599609 251.105896 38870.769531 255.136703 940.669983 265.121796 75960.429688 266.129211 214722.28125 267.136902 504731.15625 END IONS BEGIN IONS TITLE=CCMSLIB00010007757 PEPMASS=267.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=magnolol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=VVOAZFWZEDHOOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007757 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007757 SCANS=61 115.053703 2058.879883 128.061203 1529.119995 129.069305 557.840027 131.048996 1532.130005 133.063995 1785.719971 139.053497 1039.069946 141.069901 6356.200195 145.064606 1888.880005 147.079605 846.960022 151.053604 2531.830078 152.061493 4646.97998 153.069305 6603.540039 154.076508 1806.060059 155.085098 4376.319824 157.064407 1046.410034 159.079498 775.359985 163.054199 1200.030029 164.061493 1922.02002 165.069397 48641.941406 167.084595 4207.47998 168.056396 3148.219971 168.092102 901.080017 169.064301 13084.589844 169.100098 1689.939941 171.0802 2821.01001 176.062103 3895.899902 178.077194 17614.279297 179.084793 35278.648438 181.064407 34923.910156 181.100601 2752.649902 183.079803 34942.179688 183.116898 762.380005 184.051498 7049.419922 189.069397 8354.179688 191.084793 9937.099609 192.056305 1509.48999 193.064407 40507.21875 193.100494 11278.259766 195.079193 9560.610352 196.087204 7682.660156 197.059204 365892.875 197.096298 23274.949219 199.073196 21603.529297 199.108902 670.169983 203.085007 8180.319824 205.064407 14641.519531 205.100693 7671.839844 207.079803 92002.617188 207.114807 743.099976 209.059906 1376.579956 209.094604 17440.75 210.067001 75232.140625 211.074707 272235.90625 211.111694 8921.69043 215.084793 10720.959961 217.103699 1423.319946 218.072601 2135.719971 219.080002 27910.400391 219.116196 1912.930054 220.086807 15945.599609 221.0952 32138.189453 221.132507 3789.01001 222.067398 819.23999 222.099396 5685.5 223.074905 41705.410156 223.111099 3839.879883 224.081894 37011.828125 225.090393 179798.09375 225.126907 617.700012 226.073196 1539.689941 226.098007 356348.28125 227.1017 56699.839844 231.116501 5014.100098 232.087708 4156.560059 233.095306 13690.620117 234.102402 19598.949219 235.075302 5156.580078 237.0905 109716.132812 237.126602 2079.340088 239.105896 233227.71875 239.142593 4703.689941 240.109497 39011.71875 246.101807 246.339996 247.111298 39919.160156 249.090393 972.630005 249.126099 41097.339844 250.098297 4789.169922 251.105896 21121.339844 254.0224 1931.72998 258.103699 438.779999 263.106201 3667.610107 263.106598 1396.030029 265.121887 25741.859375 265.59079 2210.810059 266.09079 1168.869995 266.092407 912.369995 266.129303 57989.511719 266.129395 46768.101562 267.107788 3071.790039 END IONS BEGIN IONS TITLE=CCMSLIB00010007758 PEPMASS=705.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pinoresinol diglucoside [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O INCHI=InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1 INCHIAUX=ZJSJQWDXAYNLNS-FUPWJLLWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007758 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007758 SCANS=62 94.040802 421.329987 103.053802 803.27002 115.054001 24643.669922 117.069199 2323.439941 122.035896 2390.909912 127.0383 1723.569946 128.061401 3444.350098 129.069199 4556.959961 131.048706 7241.790039 132.056 4616.22998 133.027695 508.679993 137.059296 58272.640625 143.048706 8555.230469 144.056396 20548.720703 145.048904 6669.529785 147.079498 1301.660034 149.059097 730.580017 151.038406 2116.179932 151.075302 1272.910034 153.053101 510.48999 157.064194 7345.580078 159.079697 473.290009 160.051605 60375.328125 163.059906 10751.740234 163.076508 1821.349976 168.056503 344.079987 172.051407 16074.129883 173.078796 273.359985 174.067001 3388.969971 175.074905 267270.40625 177.053894 1401.22998 179.069504 1846.170044 184.051193 1156.719971 184.0755 6629.02002 185.058899 748.590027 187.074905 125227.179688 189.090607 22057.400391 191.070099 1006.5 193.085403 407.589996 196.051102 1237.689941 199.074799 2947.820068 201.009506 430.079987 201.090698 809.01001 202.076996 2638.75 203.084595 7865.649902 204.089005 1310.199951 205.085403 35124.160156 211.074799 14635.740234 212.046494 1800.199951 217.0858 29986.439453 217.105499 2261.48999 221.093399 1374.150024 225.054794 320.869995 225.090103 307.660004 227.069702 8123.319824 231.0802 23003.310547 233.059494 1138.52002 235.070099 1449.609985 235.095993 187031.046875 237.2211 358.290009 239.069901 25163.910156 241.083694 3501.280029 245.094894 468.040009 247.075302 9046.19043 248.082397 18059.589844 249.087997 4914.120117 251.106293 6494.959961 253.084595 2664.699951 253.120499 863.919983 255.064896 25149.800781 258.066101 246.360001 259.075104 14121.580078 260.080902 9772.019531 262.096313 1908.449951 263.106201 46028.488281 264.077087 2727.429932 265.085388 4761.919922 268.072388 6543.700195 270.088196 49039.820312 271.09549 84469.710938 274.097809 420.679993 275.069702 450.76001 275.992493 880.429993 276.077698 15525.75 277.083588 10781.320312 278.059692 172.669998 279.1008 32657.660156 280.076202 755.25 281.079712 2601.040039 281.115387 3187.439941 283.096191 14786.30957 284.100891 4790.72998 285.297607 598.73999 287.092407 400.640015 289.091095 5695.060059 291.101105 160135.640625 293.0802 9447.179688 295.095795 2023.380005 295.132385 1559.359985 296.104004 10651.919922 297.110413 9015.179688 305.116486 4574.22998 307.096802 2570.699951 308.104004 24662.820312 311.127411 47718.699219 311.991913 147.380005 313.092804 934.369995 313.1427 6828.870117 319.136505 170.770004 319.167786 297.950012 321.111389 365.910004 323.127289 180964.546875 325.112793 89890.71875 325.143585 3779.02002 329.137909 1311.459961 336.193115 176.429993 340.025696 207.25 341.097595 932.0 341.137604 335825.84375 347.081604 3103.050049 349.071014 2125.280029 357.132507 4905.319824 359.148407 62117.109375 359.238892 457.359985 361.102814 4330.859863 361.604004 789.049988 363.059601 989.450012 373.127411 417.670013 375.144897 331.220001 376.029388 1294.400024 378.023804 28815.150391 381.030914 216.009995 385.134094 952.140015 397.095703 993.27002 420.051086 186.270004 425.215515 140.0 437.202911 169.059998 451.145203 1533.660034 467.166992 377.070007 469.154602 530.719971 472.082489 125.370003 472.323792 203.639999 485.182495 467.730011 487.165588 45859.851562 503.190796 5358.950195 519.185791 2589.52002 521.201721 52927.890625 524.211914 267.470001 538.229004 6539.700195 540.075378 420.429993 540.175903 490.980011 543.183105 197333.390625 545.156128 2230.070068 556.1026 803.940002 559.148071 2861.719971 566.258972 385.220001 570.119202 532.099976 572.113708 932.72998 574.114197 7182.25 575.119995 16635.169922 577.123596 2085.620117 593.237793 130.100006 613.2052 1556.670044 613.721008 124.610001 621.200317 2460.320068 621.701172 1743.859985 629.186523 407.309998 640.418213 153.029999 647.23053 792.97998 649.218628 25688.839844 665.24353 2852.01001 681.242004 805.73999 683.254578 97108.929688 686.262695 1105.219971 694.238281 8293.150391 694.739502 4242.540039 700.280579 29292.089844 702.225891 38406.828125 702.7276 23480.529297 705.236328 978254.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007759 PEPMASS=433.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=schizandrin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC INCHI=InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 INCHIAUX=YEFOAORQXAOVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007759 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007759 SCANS=63 199.187607 3665.929932 242.247299 1113.97998 247.241394 1597.550049 255.155899 925.650024 256.262512 7779.060059 268.263 2031.359985 270.278992 658.719971 274.273407 205.830002 283.281586 898.880005 286.272308 383.420013 351.214996 286.769989 389.194092 18406.169922 409.161407 17850.769531 425.157013 1785.160034 426.697601 349.809998 432.213593 263862.28125 433.2211 1215213.875 END IONS BEGIN IONS TITLE=CCMSLIB00010007760 PEPMASS=559.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=schisantherin A (gomisin C) [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3 INCHI=InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 INCHIAUX=UFCGDBKFOKKVAC-DSASHONVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007760 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007760 SCANS=64 200.200607 7506.410156 263.237213 414.619995 283.262787 129551.492188 284.295013 1354.72998 296.256409 295.359985 299.219604 506.720001 304.299408 8847.089844 312.324493 534.400024 330.335785 3588.02002 340.161804 3660.48999 365.108002 149.559998 372.345703 206978.734375 374.323914 2698.899902 388.305511 911.630005 413.159912 6441.0 414.167206 11642.769531 420.189209 194.889999 431.167999 779.77002 431.206512 2604.330078 431.296387 338.839996 437.157104 357717.15625 475.327698 299.339996 479.099915 136.169998 497.217194 5326.060059 500.431396 800.039978 515.228699 781.950012 529.2453 333.75 532.254395 183902.03125 535.196594 4544.569824 537.210022 974603.8125 540.220093 3334.429932 543.221375 3752.560059 545.192627 3072.469971 551.631775 1094.51001 553.183411 43615.449219 554.238708 1521777.75 556.686218 10942.389648 558.187927 298.339996 559.145996 24648.0 559.194214 4272813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007761 PEPMASS=709.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=sesamin [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 INCHI=InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 INCHIAUX=PEYUIKBAABKQKQ-AFHBHXEDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007761 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007761 SCANS=65 115.053703 14176.519531 117.069603 2392.139893 127.053596 4323.660156 128.061295 1733.280029 129.069305 2362.790039 131.048492 1091.900024 135.043503 86437.570312 143.048599 40132.878906 145.064407 34950.640625 147.044601 1297.069946 148.051407 1069.599976 149.022293 2543.330078 157.064102 6922.120117 161.059006 2323.850098 173.038895 944.330017 173.059006 490854.625 184.075104 3965.959961 185.059006 238686.90625 187.074203 27579.230469 191.085602 742.159973 197.059097 922.590027 201.054504 678.77002 202.077194 1117.349976 203.069901 77369.023438 203.086807 1364.550049 209.059097 3128.52002 215.069794 7126.709961 219.080307 2985.120117 231.080597 6213.089844 233.080399 60674.390625 237.054306 5351.490234 246.066803 1252.410034 247.074402 7336.629883 249.0905 3094.810059 253.049805 374.940002 255.064407 765.380005 259.075012 3130.310059 261.090393 11215.320312 262.060699 1603.030029 263.104889 620.619995 264.0737 170.220001 266.056702 27431.050781 267.064087 67990.34375 274.061401 1557.48999 277.085388 7054.339844 277.921906 253.779999 279.064606 6076.009766 279.100006 1200.530029 283.0578 327.73999 289.037689 931.97998 289.085205 88180.15625 291.063385 535.280029 292.071686 1500.109985 295.060089 691.719971 299.074097 1251.319946 305.078094 2391.699951 307.095703 64448.75 309.110199 4556.209961 313.073303 478.5 319.095795 129863.523438 323.091003 3099.840088 332.315094 2472.780029 336.097198 206.229996 337.105988 277967.65625 353.101715 9075.080078 374.089508 5389.160156 374.591187 830.869995 377.010712 1361.75 377.0979 5966.620117 412.043488 7884.689941 415.175507 1702.709961 423.091095 1557.01001 439.070801 2232.610107 449.108398 302.540009 450.039612 2814.159912 453.074188 611.76001 454.043091 250.119995 455.042786 784.23999 456.05719 899.159973 468.048798 1658.359985 543.156494 342.540009 543.656921 238.479996 551.144592 2926.27002 551.64447 3165.709961 END IONS BEGIN IONS TITLE=CCMSLIB00010007762 PEPMASS=385.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=sesangolin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=CC2=C(C=C1C3C4COC(C4CO3)C5=CC6=C(C=C5)OCO6)OCO2 INCHI=InChI=1S/C21H20O7/c1-22-16-6-19-18(27-10-28-19)5-12(16)21-14-8-23-20(13(14)7-24-21)11-2-3-15-17(4-11)26-9-25-15/h2-6,13-14,20-21H,7-10H2,1H3 INCHIAUX=CXRGUJLWMNJJDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007762 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007762 SCANS=66 77.038101 2904.939941 81.032997 981.539978 95.048897 1436.01001 103.054298 625.140015 105.0326 2197.73999 107.048698 1105.449951 115.053902 38427.601562 117.069702 2657.600098 121.028198 1873.420044 123.043701 5192.830078 127.054001 10259.910156 128.061401 11893.490234 129.069305 20448.109375 131.048996 2713.639893 133.027695 692.570007 133.064896 2730.860107 135.043793 299115.78125 139.054504 702.109985 143.048798 11752.030273 145.064407 13774.030273 147.043793 845.530029 149.023102 11236.280273 149.059204 1367.52002 151.038803 2844.949951 152.045898 1228.930054 153.054306 21117.220703 157.064407 22237.519531 159.043304 2606.929932 159.079895 3316.459961 160.051605 3412.379883 161.059204 10216.370117 163.039398 2276.550049 165.054199 134855.921875 167.070099 1990.599976 170.035202 372.359985 171.042999 310.459991 172.052399 1717.329956 173.059204 104070.242188 175.038406 4588.959961 175.074905 17244.269531 177.053802 740.380005 178.062195 6332.350098 179.033295 4854.459961 181.049103 5210.529785 184.0746 3427.379883 185.038406 1958.650024 185.059204 375142.46875 187.038498 1661.339966 187.0746 64628.839844 188.045898 3694.080078 189.053802 5049.75 191.085297 675.429993 192.074707 392.25 197.059296 6993.52002 199.074905 5138.629883 200.046097 5704.609863 202.061798 2877.699951 202.077606 1003.869995 203.069901 84592.796875 204.073898 9772.469727 205.063507 4590.180176 205.085907 1816.329956 209.059799 587.099976 211.075195 428.070007 215.069794 109376.953125 217.085007 10888.75 219.0802 2549.909912 221.0961 2760.030029 223.038605 1625.400024 223.075607 902.539978 227.201401 663.710022 229.065308 1155.130005 231.079605 2877.419922 232.070099 887.23999 233.080704 79687.828125 234.066101 6493.569824 234.084595 8798.769531 236.082199 2555.899902 239.069794 6362.25 245.059692 701.059998 245.081207 3016.149902 246.067398 3430.570068 247.074997 14940.25 249.054504 3739.129883 249.0905 25441.439453 250.094101 3777.610107 251.0336 1376.829956 251.069 792.97998 251.104996 2007.209961 254.068695 1361.0 257.060699 1545.099976 259.07489 45262.140625 261.054504 1323.369995 262.012909 272.959991 262.06189 2558.97998 262.093109 3580.199951 263.068298 3160.0 263.091614 17869.800781 263.97171 3356.610107 264.077515 8734.980469 265.082092 2988.830078 266.057709 1536.880005 266.092712 604.119995 267.064514 5708.759766 269.079803 1064.689941 273.043488 1763.550049 273.091309 1028.959961 274.062408 1876.800049 275.069885 12547.290039 276.077515 59808.769531 277.049286 9286.5 279.06369 1046.0 279.100708 37421.089844 281.044312 11362.469727 281.081696 687.419983 285.075714 1351.329956 287.070099 4593.77002 288.009613 638.02002 288.077515 14368.669922 288.252197 1248.790039 289.015015 1282.569946 289.0849 19985.169922 290.058014 364.23999 291.064301 3406.669922 291.101013 46000.929688 292.023407 498.25 292.072601 61086.269531 294.051208 1223.640015 295.095398 999.280029 296.067413 36326.089844 301.072815 860.130005 302.063904 202.160004 302.09201 935.52002 303.065186 5699.5 304.072388 25934.339844 306.051605 486.839996 306.087585 10008.070312 307.059509 5219.629883 307.096008 154061.875 308.066101 1328.329956 308.099304 35627.96875 309.074585 3283.929932 310.082092 1538.680054 310.114105 1229.939941 317.080505 5711.330078 318.088104 44464.359375 319.058594 16131.80957 319.095612 133172.5 321.074188 2569.01001 322.083099 48181.761719 324.094208 4450.919922 326.111786 361.200012 329.084503 2849.830078 329.586792 975.22998 333.075012 2205.310059 334.083008 19188.160156 335.020111 724.909973 337.106415 146892.59375 338.110107 38038.859375 340.12561 1628.329956 349.106506 307080.3125 354.10611 2588.649902 355.116608 8273.219727 365.101288 554.419983 366.109711 1643.109985 367.117096 276658.0625 370.127197 1291.459961 383.112 30336.980469 384.119598 107808.992188 END IONS BEGIN IONS TITLE=CCMSLIB00010007763 PEPMASS=483.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=silybin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 INCHIAUX=SEBFKMXJBCUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007763 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007763 SCANS=67 103.053802 6402.939941 119.048599 1452.22998 121.028297 1260.02002 124.051498 1500.359985 130.040695 769.01001 131.048706 109888.148438 133.027405 1771.800049 133.064102 1234.300049 135.0439 2557.959961 137.059296 30105.849609 147.043701 13480.209961 149.022995 21529.759766 149.059204 3801.02002 151.075302 1595.25 152.083801 1812.300049 153.017899 137780.328125 161.059204 6887.049805 162.067001 31643.009766 163.074799 39892.351562 167.033401 10355.839844 177.054306 11558.360352 179.033997 422.850006 179.069595 2093.429932 180.077393 2339.600098 195.028305 102867.09375 201.053696 1748.030029 213.054306 9695.860352 215.033295 1120.51001 221.058594 508.429993 223.074493 887.450012 227.033295 2354.0 227.069397 671.52002 229.049194 16921.769531 237.054306 1029.670044 239.033295 683.22998 239.069595 3946.639893 241.049301 25624.119141 243.061707 764.76001 243.101593 422.540009 249.054092 626.719971 250.061905 239.419998 251.070007 21575.890625 253.0849 4132.140137 255.064606 2503.379883 255.100006 843.22998 257.044006 66226.546875 257.079712 1887.219971 259.0578 2045.930054 259.096191 1427.22998 265.049591 784.799988 267.065002 1562.319946 269.044403 4025.899902 269.080414 10353.240234 271.059692 2612.419922 271.095795 28653.099609 279.064697 1193.22998 281.0802 7032.970215 283.059814 53031.371094 283.095886 37617.0 285.039001 19529.429688 286.078613 1076.709961 287.054688 8151.169922 289.071503 1245.939941 293.045288 707.280029 293.081299 783.969971 295.059692 30699.179688 295.095398 1656.22998 297.039093 697.049988 297.074005 1141.030029 299.054413 2257.030029 301.070892 1451.430054 301.106598 29752.830078 303.050903 3137.280029 307.058899 1593.5 309.075409 3583.129883 311.054504 108903.59375 311.092102 957.309998 313.069214 7707.569824 315.049103 7193.359863 321.074799 1433.040039 323.054413 8439.110352 325.065704 274.720001 327.085205 1193.569946 329.065308 50812.089844 333.076111 345.890015 335.091003 1045.949951 337.106598 151.570007 339.085297 1942.900024 341.065399 12296.169922 351.085907 2211.189941 357.096588 1221.97998 359.076202 10167.820312 361.103699 393.73999 363.085999 10413.30957 371.090698 273.720001 373.105896 1561.089966 374.079102 374.130005 379.116699 20010.669922 381.096313 1215.579956 386.077301 298.109985 387.085907 23211.980469 389.252014 433.73999 391.117004 19482.390625 392.1203 3635.449951 393.09491 559.900024 397.072815 199.029999 401.103088 2076.800049 403.08371 597.23999 405.098114 2195.669922 407.111908 107450.132812 410.131195 5090.540039 415.080902 14240.280273 419.111694 150800.234375 420.115814 37710.328125 423.106903 7117.910156 429.096313 6117.819824 433.091187 204158.921875 435.106689 607801.4375 438.125702 61256.871094 447.106903 104948.84375 453.117615 43075.410156 464.110992 2220.689941 465.117493 946469.0625 482.121002 1799.170044 483.086212 7976.459961 483.128204 1299479.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007764 PEPMASS=1059.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=simplexoside [2M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O INCHI=InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 INCHIAUX=USVLFVSHBLNSOC-WMYFGKAISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007764 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007764 SCANS=68 103.054001 741.580017 115.053802 81501.140625 117.069901 4792.180176 122.035896 1957.650024 126.045898 718.570007 127.037804 1455.790039 127.053802 12761.639648 128.061295 9519.889648 129.069107 12665.370117 131.048706 5507.0 132.055405 2252.860107 133.027893 415.809998 135.043503 78549.21875 137.059204 56176.628906 143.048706 42626.128906 144.055496 14988.370117 145.047501 3606.47998 145.064102 40828.121094 147.043701 1521.790039 147.079498 442.380005 149.0224 754.090027 149.059692 2067.550049 151.038498 3998.320068 151.074997 1452.089966 155.048798 5956.839844 157.064194 15136.530273 159.043701 1566.579956 160.051407 34968.710938 163.059402 5969.919922 163.075302 2176.050049 165.054398 1144.189941 165.070297 793.359985 168.055801 325.019989 168.080307 1038.890015 172.0513 8950.620117 173.038406 2704.159912 173.059097 464777.3125 175.038193 2305.23999 175.0746 213178.015625 177.054306 2589.830078 179.069504 1367.890015 184.074997 19685.460938 185.059097 219289.203125 187.0746 118830.523438 189.053406 2059.929932 189.090302 26803.019531 194.153397 2688.27002 196.051407 690.080017 199.074493 2098.02002 200.062103 401.369995 201.069199 712.919983 202.077194 6304.649902 203.0336 2307.280029 203.070297 116317.6875 205.085098 25448.640625 207.101395 675.210022 209.059204 12818.419922 211.074707 6753.450195 215.069702 17689.570312 217.013306 289.209991 217.085098 34267.140625 218.071304 2096.5 221.095505 1739.329956 223.0737 848.700012 225.054001 9336.650391 226.218201 387.329987 228.231506 6498.490234 230.072495 281.070007 231.079895 40502.609375 233.054398 2792.820068 233.0802 403669.625 235.095398 98203.976562 237.054092 25456.550781 237.221802 560.869995 239.068695 11524.099609 241.084198 693.47998 245.095703 580.380005 246.066406 3040.449951 247.0746 15405.519531 248.082001 23129.130859 250.095795 1431.02002 251.069305 3761.620117 251.106201 9492.049805 253.048904 17818.669922 253.085297 561.809998 253.1203 734.940002 254.247406 4102.799805 255.061707 1819.140015 259.074799 19728.919922 260.0802 7756.620117 261.054993 801.23999 261.090393 51470.789062 262.062012 2610.27002 263.069305 8628.080078 263.105713 31892.089844 265.083801 3259.939941 266.056793 6381.459961 267.100494 169.649994 268.072205 42988.578125 268.261993 804.159973 269.079803 129936.640625 271.081512 6570.089844 274.061615 2496.139893 275.069305 4474.310059 275.106506 216.690002 276.077209 10354.929688 277.085205 28661.570312 278.058502 424.5 278.090515 9049.330078 279.065887 3666.560059 279.100098 22039.320312 280.262787 1454.790039 281.080109 21310.240234 281.116791 2543.179932 282.0849 8394.540039 282.278412 34189.550781 283.059509 3192.600098 285.074005 1990.109985 288.076996 1166.329956 289.085388 161948.4375 291.064392 7552.939941 291.100403 82268.382812 293.07959 3423.919922 294.087799 23329.269531 296.099487 3021.620117 297.076508 1341.469971 303.101807 3449.090088 305.080688 2542.860107 306.087891 16555.669922 307.094696 13225.30957 309.111115 91288.578125 310.114594 16604.630859 311.125885 14447.650391 321.111298 299737.9375 325.112 97744.296875 339.091492 4124.450195 339.121796 705643.4375 349.070496 272.329987 351.087402 435.929993 356.121796 1786.130005 357.095612 1557.540039 357.132385 158390.15625 378.024689 4843.5 379.112915 155.449997 385.133789 1443.75 405.133301 412.829987 425.216492 328.440002 465.154205 634.190002 469.153198 1103.27002 483.167114 964.400024 487.165009 61842.128906 517.169617 2301.649902 519.185425 113175.382812 525.194885 721.580017 530.169312 527.76001 536.211792 42966.441406 538.157715 6294.529785 538.6604 3350.080078 541.120972 7231.089844 541.167175 1170999.5 545.178406 408.839996 547.14502 296.589996 550.230774 144.600006 554.084229 659.650024 557.141785 8777.900391 564.243103 10201.900391 568.100891 347.48999 570.101379 549.309998 572.097412 16635.140625 579.214111 448.390015 589.20697 1984.390015 592.274414 2684.129883 606.253601 498.609985 613.197388 716.099976 626.258972 653.070007 638.404419 1044.689941 645.216492 3505.560059 649.217773 32706.789062 663.227722 3440.639893 669.218994 111.199997 681.23822 261367.40625 698.265198 623.109985 703.220276 2706.949951 713.258484 821336.1875 734.150085 3420.47998 789.258484 1595.77002 789.757324 1396.810059 797.245178 7474.120117 797.747375 5432.689941 800.454712 1879.430054 805.230896 1482.650024 805.734009 3926.850098 806.232117 4107.169922 811.269714 12545.599609 843.290405 130119.070312 875.310791 27618.679688 899.27063 150.690002 928.22583 3313.459961 973.322998 4147.040039 1005.343079 64666.929688 1037.363403 124736.890625 1048.346313 1506.72998 1048.84729 1126.359985 1054.390259 4621.290039 1056.336548 3696.75 1056.406372 904.109985 1056.836792 3623.669922 1059.345947 65688.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010007765 PEPMASS=187.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=angelicin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3 INCHI=InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H INCHIAUX=XDROKJSWHURZGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007765 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007765 SCANS=69 77.038002 9955.950195 89.037903 995.070007 98.999001 607.559998 102.045998 5732.799805 103.053596 24597.720703 112.997002 1024.079956 115.054001 121406.453125 122.001801 279.0 130.040894 2773.179932 131.048904 1314273.0 131.121506 741.320007 131.154404 27937.039062 131.184097 3833.820068 131.224503 6928.709961 131.2668 5733.459961 131.305099 1633.47998 131.375198 1588.829956 143.048904 126370.617188 158.035904 55286.0 159.043503 147727.953125 184.025497 1461.27002 184.526398 212.440002 186.031006 29162.949219 187.010895 7575.009766 END IONS BEGIN IONS TITLE=CCMSLIB00010007766 PEPMASS=299.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aurapten [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C INCHI=InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ INCHIAUX=RSDDHGSKLOSQFK-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007766 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007766 SCANS=70 65.037903 3505.090088 77.0382 29656.089844 79.053802 11405.240234 81.069504 26184.519531 89.038498 409.690002 91.054001 86155.1875 95.085197 33618.460938 105.07 1205.310059 107.031601 1710.040039 107.048897 281867.0 107.1437 3077.879883 109.101097 3672.209961 118.041 812.880005 118.065002 2626.98999 119.032997 1657.920044 119.049004 305694.09375 128.062302 1021.820007 133.064697 3502.23999 135.044006 37879.75 137.132202 171644.265625 145.029297 332.959991 145.064896 2132.719971 147.043594 1987.540039 159.043793 8109.529785 159.080399 734.619995 159.081207 864.559998 161.059494 4673.629883 163.013702 17827.380859 163.038803 6511104.5 163.119598 3917.300049 163.156601 145885.96875 163.190399 22308.990234 163.235107 36171.46875 163.282303 30106.169922 163.325195 11234.509766 163.403107 10396.860352 164.022598 2929.060059 173.059692 4018.590088 175.038696 52653.308594 187.039001 2058.879883 187.075699 4972.899902 189.054306 111482.15625 201.054398 28531.050781 203.070007 180494.859375 213.053604 488.209991 215.070099 81266.6875 217.085495 19464.150391 217.195007 405.529999 229.086105 6959.700195 231.101501 23584.609375 243.101303 19913.400391 255.1017 607.380005 269.117188 903.840027 273.258087 5322.879883 277.515411 638.200012 284.140991 679.830017 299.134888 2956.449951 299.164001 737048.875 END IONS BEGIN IONS TITLE=CCMSLIB00010007767 PEPMASS=217.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=bergapten [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007767 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007767 SCANS=71 77.037804 1718.73999 89.0382 27532.119141 90.0457 36649.730469 91.052803 8369.049805 100.030502 2241.23999 102.046097 8113.819824 103.053703 4812.069824 105.0326 336.01001 105.069504 10949.049805 115.053902 149579.21875 117.033401 4738.180176 117.069504 28287.759766 118.024803 713.289978 118.041 181432.59375 118.1399 331.23999 127.053802 3822.679932 128.024994 3302.649902 129.032806 2597.209961 130.041107 13172.05957 131.048706 102141.75 133.064301 12943.0 134.036194 509.98999 143.048706 39594.570312 145.028107 34973.539062 145.064499 30200.169922 146.016205 1444.23999 146.035797 314883.84375 146.145493 707.650024 156.020294 16821.230469 158.035797 59572.53125 160.048096 1584.530029 161.059296 106012.296875 163.038498 2381.0 171.043701 12177.150391 173.022903 44890.230469 173.059296 234923.328125 174.004196 7094.47998 174.030701 2342517.75 174.114197 820.539978 174.152206 45138.691406 174.1866 6810.129883 174.232895 10760.889648 174.282104 8553.25 174.326096 2414.5 174.406906 2066.719971 184.014694 1631.97998 185.022903 817.549988 187.038803 3732.26001 188.046097 28231.029297 189.053802 49345.738281 199.0392 2903.300049 200.962097 427.269989 201.017807 23267.210938 201.956696 5703.97998 201.998596 22932.109375 202.025696 10558379.0 202.114395 65958.546875 202.156906 283111.71875 202.195297 68701.367188 202.244293 113449.15625 202.297195 95000.117188 202.345596 45565.679688 202.382904 24665.369141 202.431198 46222.238281 202.4823 21707.960938 202.532593 4371.459961 202.583893 348.380005 202.616501 946.02002 202.660294 3066.209961 202.7267 607.780029 202.846603 1794.890015 206.525497 363.410004 207.024994 227.110001 212.985306 1226.790039 214.513 1132.579956 214.978897 757.330017 215.972702 791.789978 216.041199 206164.71875 216.977997 7175.799805 217.014206 18897.240234 217.049301 12665030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007768 PEPMASS=335.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=byakangelicin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O INCHI=InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3 INCHIAUX=PKRPFNXROFUNDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007768 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007768 SCANS=72 65.038002 2383.469971 67.053398 2302.699951 76.030296 2581.23999 77.038002 1324.859985 78.045898 3500.179932 85.064697 2440.110107 87.023102 753.570007 88.029999 485.279999 89.0382 22108.070312 91.053802 26334.039062 95.0121 1574.619995 101.037697 944.599976 103.017403 3805.73999 103.053902 1615.640015 104.0252 7559.009766 105.032898 4552.529785 105.07 628.26001 106.040802 5157.870117 108.080399 1881.550049 109.028099 5925.240234 115.054298 1070.219971 116.025398 4399.910156 117.033203 12899.900391 118.0401 4173.040039 119.048897 22698.869141 121.028198 1827.869995 121.064102 1004.150024 123.007004 729.609985 129.033096 3536.110107 131.048904 6385.009766 132.020401 33899.910156 133.065308 617.27002 134.035995 55162.300781 135.007401 436.059998 139.002396 3144.560059 141.068497 412.630005 143.012604 20542.050781 144.019699 9275.030273 145.028198 89111.953125 147.007294 1140.609985 147.043793 56967.53125 149.023605 698.789978 150.031296 910.809998 157.027802 2357.969971 157.063995 261.709991 158.035202 1569.699951 159.008301 1670.560059 159.043793 45308.269531 160.015198 147046.71875 161.021393 37831.25 161.059296 2826.050049 162.030594 115374.703125 163.002396 1063.040039 168.056793 661.409973 169.064499 987.049988 171.006607 794.309998 171.044205 2514.850098 172.015106 30283.640625 173.022903 103741.539062 173.059906 765.609985 175.014801 4677.509766 175.038605 1040424.6875 175.159607 9845.769531 177.050797 23082.160156 178.025406 3643.340088 181.065704 301.679993 183.079803 897.640015 185.023895 374.779999 185.059296 2546.830078 186.031006 11971.580078 187.038498 47106.070312 187.988098 2019.939941 188.010101 450554.75 188.046799 28969.880859 188.133896 328.220001 190.025208 87943.492188 193.050095 1899.390015 195.045105 425.079987 196.052399 816.570007 197.059204 1884.040039 199.002594 240.690002 199.038895 2933.379883 199.074799 635.440002 200.010498 10331.910156 201.017899 62864.960938 201.054596 29926.919922 203.009201 4787.990234 203.033493 931113.1875 203.163498 4842.680176 204.037201 127060.773438 210.067093 860.700012 211.075302 1606.930054 212.047195 864.919983 212.079498 565.679993 213.054398 5026.419922 214.025299 2819.600098 214.060699 1611.099976 215.009506 1739.550049 215.0336 308864.3125 216.005295 16067.44043 216.040497 246645.75 217.012802 90301.046875 217.992096 8232.530273 218.020706 2367309.25 218.156601 37429.25 218.194397 1159.819946 218.245193 2011.75 218.301193 1553.060059 218.351807 184.410004 220.026093 31992.710938 221.060898 711.390015 224.046097 309.480011 225.057404 327.670013 227.070297 4409.410156 228.041306 2003.069946 229.013397 5482.52002 229.049194 214144.0 229.0858 933.409973 230.020706 153236.546875 230.996704 16926.990234 231.028503 7154441.5 231.124496 2844.419922 231.169006 164508.140625 231.208298 29488.279297 231.261597 57107.609375 231.318207 46819.621094 231.369293 12175.400391 231.409103 1099.459961 231.462097 12762.969727 231.516907 679.02002 232.005905 4353.490234 233.008698 19507.279297 233.044098 8501677.0 233.140503 6460.77002 233.185196 194916.140625 233.225098 45665.449219 233.278107 75233.898438 233.335098 58450.410156 233.386398 17761.519531 233.425797 5621.720215 233.479294 22167.349609 233.534393 1692.069946 234.019104 8098.939941 234.071793 688.169983 238.062103 2008.569946 238.994904 8983.820312 239.070007 4209.169922 240.041107 1273.72998 241.048904 3518.100098 241.0867 266.380005 242.057098 48574.761719 243.028503 8911.459961 243.101807 4458.640137 243.999695 754.840027 245.044098 83965.773438 247.057693 3704.22998 249.039398 7228.580078 253.049393 594.070007 253.086395 1161.869995 254.018295 22103.470703 255.022598 2706.169922 255.065308 2241.040039 255.099304 309.670013 256.072601 14192.259766 257.080292 127593.09375 258.052094 10174.070312 258.9953 1176.890015 261.039001 974.23999 264.035797 1209.380005 266.056885 4585.97998 268.069885 468.709991 269.04129 1055.670044 270.087006 554.969971 271.096191 119181.828125 271.938293 326.76001 272.05069 946.5 272.553101 402.559998 273.075409 184169.15625 275.054596 1336.140015 279.094788 272.279999 281.081085 3401.330078 284.069 939.960022 285.553497 718.210022 286.030487 1632.900024 286.054688 581.640015 286.530914 874.179993 287.091187 10652.480469 288.965088 1505.030029 292.084686 340.23999 293.541504 5181.120117 294.044891 2755.820068 294.543304 584.75 295.035889 1570.849976 299.060089 9588.679688 299.091003 1929437.0 299.118286 658.5 299.248901 6302.359863 299.530914 185.850006 300.531097 376.839996 301.031891 520.619995 301.52829 6444.509766 302.030487 2257.219971 302.5466 5931.310059 303.049194 1206.51001 306.975586 262.690002 310.533691 3909.899902 311.0354 1960.209961 314.07959 1657.290039 314.580597 997.630005 316.094391 4607.430176 317.066101 20372.259766 317.101593 5414503.5 317.212006 434.649994 317.266113 97463.882812 317.312012 6018.620117 317.373688 11328.910156 317.440887 7313.379883 317.50119 640.919983 317.611115 700.619995 318.135498 386.25 321.115295 1184.26001 323.036804 621.289978 323.0849 345.369995 326.076508 235.759995 328.046997 1152.420044 328.085205 7056.549805 328.586914 2302.100098 332.041809 623.619995 335.055695 998.940002 END IONS BEGIN IONS TITLE=CCMSLIB00010007769 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=coumarin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC=C2C(=C1)C=CC(=O)O2 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007769 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007769 SCANS=73 65.037903 2605.070068 77.038002 38163.441406 90.045898 979.27002 91.053802 192807.65625 91.1409 1530.98999 92.998497 5570.470215 102.003403 1932.0 102.045898 12842.129883 103.053902 446199.1875 103.146896 5645.970215 118.040802 21159.640625 118.065002 2034.579956 119.047798 4446.129883 146.035599 5003.279785 147.022507 5205.620117 END IONS BEGIN IONS TITLE=CCMSLIB00010007770 PEPMASS=161.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=6-methyl coumarin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=CC2=C(C=C1)OC(=O)C=C2 INCHI=InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 INCHIAUX=FXFYOPQLGGEACP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007770 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007770 SCANS=74 65.038002 841.159973 77.0382 52546.851562 79.053802 63819.859375 89.0383 5187.149902 91.053902 237665.65625 100.0065 3586.610107 102.046303 6345.379883 103.054001 150388.671875 105.069603 1240111.25 105.164001 12910.549805 105.226196 929.580017 105.264801 754.190002 109.011902 1153.099976 115.0327 3217.139893 115.054001 1867897.75 115.152802 20815.779297 115.179703 830.460022 115.217796 1605.930054 115.258102 1242.469971 117.069603 802246.6875 117.168297 3364.870117 118.041199 2062.060059 131.048904 26562.650391 132.056503 36766.421875 133.064407 101362.703125 145.064697 593.400024 158.047607 287.470001 159.042496 701.650024 160.051804 38148.421875 161.033905 9666.330078 161.059494 8948754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007771 PEPMASS=179.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=daphnetin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C2=C1C=CC(=O)O2)O)O INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007771 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007771 SCANS=75 77.038002 16710.990234 79.0541 455.179993 89.038101 20397.490234 95.0485 718.01001 105.033096 53785.699219 107.0485 4912.129883 117.033203 22492.769531 123.043701 106296.71875 133.010406 1535.410034 133.028107 337201.59375 133.132996 1171.300049 135.043503 58806.058594 149.022507 794.77002 150.030807 1801.280029 151.038498 6246.609863 161.022903 23649.5 174.054703 6791.439941 176.962997 1736.77002 178.025406 557.059998 179.005493 5519.290039 END IONS BEGIN IONS TITLE=CCMSLIB00010007772 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=decursin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C INCHI=InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1 INCHIAUX=CUKSFECWKQBVED-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007772 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007772 SCANS=76 55.053699 1236.5 83.048698 35036.0 91.053703 5553.22998 103.053703 3293.699951 105.069504 5955.009766 107.049004 658.940002 115.054001 24011.990234 117.069397 8565.75 119.048897 5555.299805 126.0466 1085.400024 127.053802 12438.19043 128.061493 32697.679688 129.069107 34643.820312 130.076004 10022.94043 131.048706 43650.75 131.085098 20559.5 133.064804 2669.689941 133.100098 569.669983 139.054092 6646.640137 140.060898 1828.0 141.069504 35569.519531 142.076797 36684.0 143.048706 5561.509766 143.084198 18441.779297 144.056793 18364.220703 145.064301 37991.601562 145.100693 69612.90625 147.043701 30560.710938 148.050598 11888.049805 149.022095 623.5 149.057602 1862.329956 151.053497 5015.640137 152.061493 49212.140625 153.069 55395.078125 155.049103 7662.200195 155.085007 176314.15625 157.064407 42274.628906 157.100601 7576.790039 158.071899 68933.5625 159.043701 20049.560547 159.079407 54852.46875 160.050995 13999.730469 161.058105 6918.589844 161.095306 5386.299805 163.038498 869.51001 165.069305 83648.132812 167.048904 678.109985 167.0849 51907.640625 168.056396 36973.421875 169.064102 109420.71875 171.043594 48207.839844 171.079102 24188.820312 173.059006 49866.949219 173.095596 135241.53125 175.038406 360840.65625 175.075394 2514.350098 177.051895 23890.560547 181.064499 12428.120117 183.044296 4428.759766 183.079803 256740.421875 184.051407 13988.959961 185.059097 403870.625 185.095596 46245.351562 187.038406 17174.650391 187.073807 99966.460938 189.054092 18541.509766 193.064194 1662.630005 195.079407 378.730011 196.051407 7380.060059 197.059097 149230.96875 198.063095 19032.400391 199.038605 66779.9375 199.074799 37511.179688 200.046005 99306.992188 201.053696 150574.0625 201.0905 312480.71875 203.033295 63210.800781 205.048294 5003.879883 210.067398 1113.959961 211.050995 6406.640137 211.074905 1228784.875 211.206894 2718.600098 213.028107 13601.410156 213.054092 3316507.25 213.187393 23607.929688 217.087006 805.359985 219.101395 1994.75 227.069702 244628.625 229.016998 21015.050781 229.050705 46716.960938 229.085495 28101794.0 229.178894 228678.65625 229.225204 769211.375 229.266205 208497.40625 229.318207 310092.0 229.374603 260292.5 229.4263 143812.140625 229.466293 84715.6875 229.517303 129851.59375 229.571793 68539.40625 229.625397 21096.289062 229.680099 2077.139893 229.712296 8209.200195 229.764099 24571.109375 229.831299 5208.160156 229.897903 3223.449951 229.959793 12816.75 230.064194 18534.089844 230.314301 2361.159912 230.371201 2103.120117 247.064102 19290.039062 247.095901 5940963.0 247.194199 288.299988 247.240906 106795.570312 247.281097 4316.399902 247.335495 9286.679688 247.395004 7222.169922 247.448196 666.469971 247.544601 495.730011 248.074005 4984.609863 285.151215 282.429993 311.127411 3683.75 329.048615 18877.689453 329.096893 86995.242188 329.137604 38525200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007773 PEPMASS=247.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=decursinol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C INCHI=InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3 INCHIAUX=BGXFQDFSVDZUIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007773 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007773 SCANS=77 68.996201 2701.439941 77.038101 4057.320068 79.053497 2036.569946 91.053802 25958.960938 102.046204 1476.640015 103.053802 27540.289062 105.033699 1292.660034 105.069397 11669.580078 107.048897 7968.720215 115.053902 40705.949219 117.069397 17514.990234 119.048698 43305.078125 120.055099 11811.69043 121.064102 3842.530029 126.045898 949.179993 127.054001 18452.359375 128.061493 43409.140625 129.032898 641.52002 129.069107 49842.5 130.040894 733.549988 130.076004 18115.900391 131.048798 87558.15625 131.085205 24920.460938 133.027893 6778.569824 133.063995 8011.069824 133.100098 1233.859985 134.033707 839.590027 139.053802 6018.72998 140.060806 4035.889893 141.069397 50720.980469 142.076706 46805.601562 143.048599 7872.77002 143.084 22873.570312 144.056503 34534.46875 145.063995 57667.78125 145.1008 76507.65625 147.023895 1546.939941 147.043701 197155.828125 147.080704 389.140015 148.050797 143405.078125 149.022507 836.359985 150.061493 746.919983 150.061707 758.150024 152.0616 69109.679688 153.068695 57259.53125 154.075699 17627.929688 155.049194 12061.849609 155.085098 219206.0625 157.064301 52958.808594 157.100296 7443.080078 158.071899 107576.6875 159.043594 22676.960938 159.078995 57946.410156 160.050903 18608.689453 161.022903 2566.379883 161.058807 9840.629883 161.095795 5131.160156 163.039093 5689.959961 164.061996 222.550003 165.069305 100447.773438 167.048798 1025.469971 167.084793 53818.828125 168.056595 47558.148438 169.063995 156191.265625 171.043701 73730.171875 171.078796 33536.808594 173.058899 54864.078125 173.095596 142584.328125 175.013306 6452.009766 175.038498 2242444.5 175.159897 33388.128906 175.289795 232.559998 176.0215 4077.340088 177.050995 172447.296875 181.064102 13804.709961 183.043198 4002.169922 183.079895 220254.859375 184.051193 16511.740234 185.036102 1788.819946 185.059204 499997.0 185.095505 38278.839844 187.038605 34122.109375 187.073395 89285.84375 189.053894 49368.929688 191.033295 3091.590088 191.106995 483.549988 193.064102 2158.01001 195.079697 618.219971 196.051193 6634.47998 197.059097 178882.03125 199.038498 209390.34375 199.0746 36302.511719 201.053604 127445.4375 201.0905 265115.5625 203.033493 5453.040039 203.069199 9392.700195 205.048996 22856.550781 205.085602 2011.390015 210.0672 560.47998 211.051498 4634.879883 211.074905 996476.5625 211.207001 1884.52002 212.045502 1033.76001 213.026596 15362.740234 213.054092 3429880.5 213.188202 43933.261719 213.225693 205.789993 213.2771 450.100006 213.330994 282.880005 217.086395 2452.709961 219.101105 9725.290039 227.069702 214376.28125 229.049805 19612.179688 229.055099 29120.259766 229.085495 13293304.0 229.180206 50090.070312 229.225296 347089.1875 229.2659 77665.773438 229.318207 129180.171875 229.374496 110994.5625 229.425903 53337.300781 229.465393 27309.880859 229.517303 51683.671875 229.571793 21557.619141 229.625397 2829.360107 229.681396 436.040009 229.7146 777.51001 229.760193 1913.699951 229.831802 812.01001 229.9599 1565.51001 230.063904 10082.639648 230.313507 458.429993 232.070297 1073.530029 247.018402 14443.549805 247.0616 64283.949219 247.096207 23247566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007774 PEPMASS=329.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=decursinol angelate [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C INCHI=InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1 INCHIAUX=AGABNGOXUSXQDD-XKGFZTIGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007774 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007774 SCANS=78 91.054001 3728.639893 103.053902 1745.780029 105.069702 4991.419922 115.0541 16428.580078 117.069504 7402.879883 119.048897 4589.859863 126.046402 745.409973 127.054001 7853.430176 128.0616 21976.279297 129.069199 25602.029297 130.076004 7715.52002 131.048798 35004.871094 131.085297 15511.009766 133.063995 2143.330078 139.054001 5981.060059 141.069504 25182.25 142.076797 28915.699219 143.048904 3758.080078 143.084396 16794.570312 144.056503 13037.370117 145.064102 29507.410156 145.100906 53452.5 147.043793 21601.810547 149.022903 471.26001 149.057602 532.059998 151.054199 3494.98999 152.0616 37958.148438 153.069 44523.820312 155.048996 5115.180176 155.085098 133538.3125 157.064407 28723.109375 157.1008 6148.899902 158.072006 51509.140625 159.043701 15146.910156 159.079498 42515.601562 160.050903 10843.320312 161.058502 5121.149902 161.095703 4291.490234 163.039398 588.440002 165.069397 65136.921875 167.049698 615.690002 167.0849 38905.621094 168.056595 28712.710938 169.063995 48236.730469 170.071396 33717.96875 171.043793 35390.449219 171.079193 20162.279297 173.059097 35616.121094 173.095596 105340.296875 175.038498 203267.515625 175.075394 3561.580078 177.051895 10276.019531 181.064606 10035.519531 183.044098 3827.580078 183.079895 194021.40625 184.051407 10987.139648 185.059204 294586.34375 185.095795 37219.128906 187.038696 59498.871094 187.073807 73846.921875 189.054306 14956.120117 193.064697 1926.150024 195.079895 396.0 196.051605 6247.580078 197.059204 112651.023438 198.0634 17260.259766 199.038605 50125.589844 199.074799 28690.390625 200.046005 78115.773438 201.053802 110471.929688 201.090607 238672.046875 203.033401 50458.199219 203.070801 1044.619995 205.048004 2364.169922 210.067001 1331.5 211.050705 5928.439941 211.074997 920203.625 211.207199 3659.76001 213.027893 5606.129883 213.054306 2456217.5 213.187897 23862.089844 214.036301 5656.470215 217.086807 944.76001 219.100693 1345.859985 227.069901 186941.90625 229.014496 16845.539062 229.048492 41489.699219 229.085693 19639516.0 229.178894 171544.640625 229.225296 540559.6875 229.266403 132933.34375 229.318298 215747.0 229.374695 183516.828125 229.426498 93759.632812 229.4664 62367.839844 229.517502 91933.101562 229.572006 50625.769531 229.625595 16866.279297 229.679993 1652.060059 229.712296 7508.189941 229.764297 20129.820312 229.830902 4532.600098 229.898102 2689.169922 229.960098 10859.55957 230.313904 1857.150024 230.371902 1683.5 245.080902 6324.52002 247.067902 14283.620117 247.095993 2509912.75 247.240204 27942.240234 259.096191 12229.0 283.132599 519.309998 301.143097 1113.160034 311.127197 4572.629883 329.052094 13437.660156 329.095306 93055.773438 329.138306 20514988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007775 PEPMASS=179.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=esculetin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=O)OC2=CC(=C(C=C21)O)O INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007775 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007775 SCANS=79 77.038002 13908.870117 89.038101 9967.05957 95.048698 2508.179932 105.033096 51475.921875 107.049301 826.340027 109.027702 830.190002 117.033096 6376.709961 123.025597 1806.719971 123.043701 422947.0625 123.144997 3320.459961 133.008698 1582.75 133.028 340887.40625 133.132797 568.400024 135.043304 41167.160156 151.038498 112230.632812 161.022507 2097.52002 174.054596 8878.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010007776 PEPMASS=341.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=esculin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007776 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007776 SCANS=80 77.037903 1246.709961 85.028397 693.890015 89.039001 916.380005 97.028297 1658.02002 105.033203 2647.649902 109.027702 683.080017 117.033501 1523.900024 123.043701 78301.070312 133.028107 92047.976562 135.043701 12219.070312 151.038696 45603.421875 161.022797 935.159973 174.054596 2852.5 179.009598 13575.360352 179.033493 3728090.75 179.156693 65503.160156 179.190506 1932.599976 179.237396 3627.73999 179.288101 2662.600098 279.094391 179.990005 341.0513 19033.220703 341.086304 3610487.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007777 PEPMASS=371.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=fraxin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 INCHIAUX=CRSFLLTWRCYNNX-QBNNUVSCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007777 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007777 SCANS=81 77.038399 2407.429932 79.053596 1070.689941 82.040703 1696.219971 92.024803 1865.180054 93.032997 1810.27002 105.032799 448.029999 107.048698 39004.238281 109.028 2392.179932 110.035797 10933.080078 117.0336 3217.47998 120.020103 5860.129883 121.028099 26420.300781 133.027695 1321.079956 135.043594 67002.742188 137.023499 712.859985 138.030807 19950.759766 147.007797 827.849976 148.014999 7554.279785 149.022797 243895.34375 153.054092 78881.476562 159.007706 3600.709961 163.038498 99506.351562 165.054199 9014.549805 166.025497 131042.859375 177.017899 18425.660156 181.048996 57924.851562 191.033493 1096.369995 194.020401 361281.25 209.014008 14755.299805 209.0439 5040768.5 209.134796 662.409973 209.177399 111604.9375 209.214096 9574.490234 209.264297 17558.119141 209.319107 13902.519531 209.367905 1658.02002 209.456207 1808.560059 210.025101 2648.379883 325.112488 1904.290039 371.062012 1667.530029 371.09671 425488.84375 END IONS BEGIN IONS TITLE=CCMSLIB00010007778 PEPMASS=289.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=glabralactone [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C INCHI=InChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3 INCHIAUX=JEDBBFHVVHKMKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007778 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007778 SCANS=82 65.037903 1412.72998 76.030296 2363.129883 77.037804 6426.700195 78.045403 3888.5 79.053101 1459.98999 81.033096 483.149994 83.048401 1616.060059 89.038101 15294.740234 91.053703 40987.628906 93.032997 519.0 93.069504 1554.859985 94.040298 492.649994 102.045898 502.149994 103.053802 3920.449951 104.025101 6508.140137 105.032799 6829.930176 105.069397 1488.189941 106.040703 9366.929688 107.048103 2396.830078 109.064201 3424.439941 115.053902 4679.649902 116.061302 980.659973 117.032997 19745.119141 117.069702 1034.400024 118.039902 7004.350098 119.012299 65189.050781 119.048798 40438.71875 121.027702 2734.27002 121.064301 22220.880859 122.035202 1535.339966 127.054199 1750.540039 128.061295 6636.120117 129.069107 5080.609863 131.048904 3242.830078 132.020096 43819.601562 132.056 1076.719971 133.027298 22381.789062 133.064194 1438.790039 134.035599 57041.128906 135.006897 565.219971 137.023407 2877.77002 137.059296 8956.679688 141.069107 2250.790039 143.048492 1005.659973 144.056198 1873.47998 145.027893 37251.519531 145.064499 1936.930054 146.986404 3100.810059 147.007095 731480.625 147.044006 137330.09375 147.081207 1130.930054 147.118393 11705.980469 147.151505 2148.330078 147.190994 1451.369995 147.237701 1172.26001 149.059097 85949.023438 151.038803 4087.409912 152.061493 1457.130005 153.018005 628.400024 153.069397 2848.070068 155.048294 483.070007 155.085098 2021.719971 157.064407 7960.279785 158.035507 506.950012 159.042801 2136.439941 159.079193 1433.77002 160.014893 14558.379883 160.051697 3285.540039 161.022797 63803.441406 161.059006 4836.819824 162.009003 2077.929932 162.030502 513600.09375 162.1465 2715.800049 163.074799 566.859985 165.054092 4719.850098 165.069702 1586.98999 168.056595 2917.080078 169.064194 6874.160156 170.035294 598.840027 171.043396 4197.080078 171.079895 1861.880005 172.039001 3675.469971 172.087906 4014.399902 173.022797 21417.199219 173.059799 1642.180054 174.981705 1765.47998 175.001999 354851.15625 175.038803 61321.398438 175.075104 3228.97998 175.121994 478.140015 177.053894 143856.109375 179.033203 1129.459961 181.064407 10934.44043 183.042694 693.640015 183.080002 8322.790039 184.050797 1350.109985 185.059204 29037.0 185.094498 2596.350098 186.030396 1137.160034 187.038101 3663.98999 187.111298 2340.02002 188.010696 866.719971 188.046097 25051.029297 188.069901 553.869995 189.017593 5154.370117 189.998596 11569.879883 190.025406 3160033.75 190.112701 924.97998 190.152603 62505.839844 190.188202 9771.070312 190.236603 15422.769531 190.288101 12971.459961 190.334198 3108.199951 190.3694 382.839996 190.418594 3312.709961 193.033096 2129.649902 193.048904 6603.240234 195.042801 366.51001 195.0802 1991.420044 196.051605 5141.459961 197.058899 13869.219727 197.097 507.450012 198.030396 357.190002 198.065704 6541.410156 199.038803 4072.459961 199.074295 8729.700195 200.082306 11237.839844 201.0177 6429.890137 201.053894 3319.659912 201.088898 4494.709961 202.998306 306.0 203.033295 17380.869141 203.069794 16829.220703 205.018906 13212.280273 205.048904 4996542.5 205.139496 1309.400024 205.181107 105715.960938 205.218002 17275.119141 205.268005 27702.439453 205.321594 24312.470703 205.369705 6382.52002 205.408401 511.410004 205.457199 5508.330078 206.028503 3039.469971 208.036102 26690.25 210.0672 1820.790039 211.074707 31747.509766 212.046005 1372.219971 212.081802 25984.5 213.053894 286859.78125 214.057999 51469.609375 215.033203 1512.170044 215.106094 39780.410156 216.028397 41905.269531 216.040604 32907.910156 217.046997 8415.69043 217.085098 6247.330078 217.996597 2780.149902 218.020294 694392.4375 219.064804 6187.419922 220.025696 8444.400391 222.051498 184.429993 223.038498 856.280029 225.053696 10834.589844 225.0905 8006.709961 227.069595 23424.480469 227.107193 994.27002 228.077301 340693.90625 229.049103 15040.040039 229.082901 101310.226562 231.064499 258394.625 232.9711 24722.75 233.008606 63237.839844 233.044098 37906456.0 233.098602 5442.790039 233.1362 690024.9375 233.184692 1233274.25 233.225006 333128.5 233.278595 469257.53125 233.3349 489740.5 233.386307 243899.3125 233.428497 142725.71875 233.479507 220569.421875 233.534607 119468.5625 233.589005 58459.929688 233.643707 15759.120117 233.674805 49764.78125 233.729507 82940.679688 233.794693 34315.789062 233.862701 30147.660156 233.926193 53381.289062 233.987701 24040.310547 234.020599 25408.400391 234.276505 47473.660156 234.532394 12656.349609 238.060806 6750.410156 240.077393 20352.900391 241.048706 182934.34375 242.091904 2476.590088 243.062393 7964.25 243.1008 59986.75 244.104294 8239.450195 247.095703 2726.919922 253.085495 9321.580078 255.063995 11032.799805 256.04541 3475.310059 256.072205 1284310.5 256.096588 446.26001 256.218109 733.359985 259.059692 13190.459961 261.110596 338.420013 271.067108 6167.72998 271.095703 1258928.875 271.245789 1449.920044 289.071411 15935.780273 289.106201 5505704.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007779 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=imperatorin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C INCHI=InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 INCHIAUX=OLOOJGVNMBJLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007779 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007779 SCANS=83 131.048798 165530.453125 147.043701 962811.375 157.028 47797.039062 175.038498 360382.46875 185.022995 48671.488281 203.033493 3871899.75 203.164993 109154.523438 204.959702 464.220001 205.038895 59273.789062 219.966293 1279.380005 224.007507 123762.46875 225.015106 277705.3125 228.039597 403.839996 228.231903 6301.910156 229.049194 19080.820312 230.958405 4452.97998 256.262695 12151.860352 257.266296 2072.399902 258.990509 687.72998 260.947998 858.940002 271.095886 81665.460938 END IONS BEGIN IONS TITLE=CCMSLIB00010007780 PEPMASS=217.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=isobergapten [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=CC(=O)OC2=C3C=COC3=C1 INCHI=InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3 INCHIAUX=AJSPSRWWZBBIOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007780 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007780 SCANS=84 77.037804 2684.790039 79.0541 2064.080078 89.0382 16030.790039 90.0457 18890.630859 91.053001 4339.52002 100.030502 4129.319824 102.046097 2606.800049 103.053902 8932.330078 105.069603 26353.789062 115.054001 81296.460938 117.033401 2853.100098 117.069504 12117.610352 118.0411 115150.5 121.028 1708.150024 127.054199 2538.030029 128.025497 9133.870117 129.033203 49748.171875 131.048904 164142.015625 133.064407 37554.488281 135.043793 2162.600098 143.048904 37779.570312 145.028198 18895.230469 145.064606 10328.580078 146.035904 241323.53125 148.014801 606.159973 149.023102 12654.139648 156.020203 68425.367188 158.035706 10479.040039 159.043106 5087.359863 160.051697 584.950012 161.021805 4398.669922 161.059402 1042926.625 161.175705 11888.950195 163.039001 8081.299805 164.046494 142378.59375 171.043793 7017.259766 173.023102 112742.21875 173.059402 110292.421875 174.004395 5310.640137 174.030807 1400800.0 174.151993 20969.179688 174.185699 876.080017 174.231705 1222.099976 174.281601 855.929993 177.054092 1968.030029 184.015305 4198.339844 185.058807 601.409973 186.031403 4878.060059 188.046494 36907.941406 189.054092 177577.3125 190.057693 20083.699219 191.0336 4428.759766 199.038696 1651.449951 201.018494 6689.310059 201.054306 3706.580078 201.996597 12195.910156 202.025803 6298738.5 202.115402 13283.040039 202.157104 146359.421875 202.194901 32916.679688 202.244202 51573.261719 202.296997 43991.871094 202.344894 17945.150391 202.381607 6292.149902 202.431198 18123.039062 202.4823 4272.470215 203.005905 2372.090088 203.050201 319.790009 213.054001 4816.25 214.026199 1388.790039 215.067505 777.109985 216.041397 171501.65625 216.9785 5705.419922 217.013702 20420.130859 217.049393 12213343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007781 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=isoimperatorin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C INCHI=InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 INCHIAUX=IGWDEVSBEKYORK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007781 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007781 SCANS=85 100.075302 1580.900024 190.025497 371.290009 209.041504 1883.25 214.016403 378.359985 231.512405 246.779999 233.044006 30553.779297 233.962402 2517.22998 239.500397 250.75 254.017105 445.350006 254.246506 484.070007 255.028595 895.880005 256.262787 4070.040039 265.252197 1202.890015 END IONS BEGIN IONS TITLE=CCMSLIB00010007782 PEPMASS=287.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=isooxypeucedanin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 INCHI=InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9H,8H2,1-2H3 INCHIAUX=USLPJJIUMAKBIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007782 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007782 SCANS=86 89.0382 11866.700195 90.045799 13643.889648 91.052803 2171.439941 102.046501 1833.619995 103.053299 828.080017 115.054199 1711.599976 117.033203 3422.139893 118.041199 89621.132812 128.025894 1247.680054 129.033203 934.099976 131.048996 20451.880859 133.063995 1302.709961 143.048996 2354.51001 145.028305 182539.65625 145.065506 535.159973 146.035797 243641.6875 148.047302 3176.300049 156.020599 9427.469727 158.0345 903.469971 159.044006 44196.679688 161.023499 1014.419983 161.059402 7422.27002 163.038101 1007.419983 171.044098 19591.830078 173.023193 291342.375 173.060501 1957.089966 174.005096 5451.640137 174.030899 1616239.625 174.114197 296.890015 174.152496 28415.080078 174.186493 3412.159912 174.233093 5433.189941 174.282303 4210.439941 174.326401 1033.670044 174.407303 986.619995 184.015701 2039.869995 185.059006 788.799988 185.095703 1123.199951 186.029205 404.01001 187.038803 70229.867188 189.018097 4305.350098 189.054398 18238.240234 189.091202 323.609985 191.0345 662.98999 195.080002 1767.890015 197.059906 335.380005 198.067093 944.119995 199.039001 42118.519531 199.075104 974.460022 200.991196 5915.620117 201.018097 1356571.375 201.148407 21331.949219 201.184799 510.369995 201.233994 918.669983 201.287506 577.679993 201.958801 5641.140137 201.993607 18483.699219 202.026001 10847092.0 202.113907 108967.15625 202.157196 351186.125 202.195801 92289.5 202.244598 136212.359375 202.297501 116544.046875 202.345993 61722.539062 202.383804 39562.789062 202.431595 57648.570312 202.482697 33615.21875 202.533005 11967.049805 202.584503 1128.790039 202.614899 4311.470215 202.663696 13156.030273 202.726105 3118.01001 202.788803 1434.579956 202.847198 6216.049805 202.902695 998.950012 202.982605 3772.149902 203.004807 4734.580078 203.030106 1852632.125 213.054703 3619.689941 213.091095 5574.22998 214.063705 1250.329956 215.009399 2763.649902 215.033798 539733.6875 215.166702 298.929993 217.012894 87016.296875 217.049103 204942.15625 217.085907 1280.75 219.026505 4895.569824 223.075195 2820.830078 226.062103 1270.060059 227.033905 56340.519531 227.070297 3157.959961 228.074997 431.220001 228.269699 190.300003 229.048798 3236.51001 229.087402 530.75 231.028793 73084.460938 231.101807 503.700012 240.041107 348.940002 241.049194 1064.069946 241.086105 20323.839844 242.044998 13716.360352 243.067001 889.619995 245.044403 9170.009766 251.069901 2936.129883 254.058105 2486.209961 257.080597 635.950012 257.945007 398.869995 259.096802 3510.76001 269.080994 17525.289062 287.011108 12060.209961 287.059998 48561.699219 287.091614 18467618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007783 PEPMASS=247.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=isopimpinellin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC INCHI=InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 INCHIAUX=DFMAXQKDIGCMTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007783 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007783 SCANS=87 77.037903 9854.320312 89.0383 1487.599976 91.053596 2908.310059 95.012398 51233.660156 102.046303 882.309998 103.054703 1358.079956 105.033096 73984.742188 115.053902 3892.219971 117.033302 847.26001 117.069702 1280.920044 118.039703 820.76001 119.012802 1794.099976 119.049004 1805.089966 121.0289 1089.819946 123.007301 4348.100098 130.040894 1336.910034 131.048904 10363.519531 133.028107 143652.59375 135.007202 9221.200195 135.080307 3220.540039 143.012299 20962.910156 143.048203 467.709991 145.028 16355.169922 145.065308 2841.98999 147.007202 5124.180176 147.043793 12997.679688 147.080704 957.070007 157.028198 1670.5 158.035995 2955.280029 159.007507 1462.390015 159.043793 12043.360352 160.014694 1968.439941 161.001495 3535.73999 161.022797 764662.375 161.060501 7078.850098 161.139206 7650.129883 163.002197 32087.380859 163.076202 914.75 171.007095 37946.601562 171.043503 2756.02002 172.052002 1203.920044 173.022903 16654.380859 173.059006 2809.709961 175.038406 38162.539062 175.074997 3653.149902 185.022598 845.349976 186.030594 2068.860107 187.002106 40621.941406 187.038498 49883.160156 188.991806 9162.290039 189.017807 2347914.5 189.104294 401.600006 189.144394 40815.859375 189.179794 4181.149902 189.228104 7017.560059 189.279694 5446.620117 189.3255 914.539978 189.410004 994.0 191.069901 21712.529297 193.047302 1295.430054 199.002594 888.159973 201.017502 687.179993 201.054199 4475.709961 203.033295 42160.199219 203.070007 16071.030273 214.026306 1625.27002 214.049393 280.910004 215.033493 9839.209961 215.9767 1983.199951 216.041107 17762.910156 216.942902 12531.94043 216.978699 33716.0 217.012894 23752996.0 217.065308 1165.589966 217.102905 353998.125 217.131195 1017.98999 217.148499 693287.5 217.188904 211999.03125 217.239304 311904.25 217.294296 238156.5625 217.344696 138895.53125 217.384003 96678.9375 217.433105 130548.757812 217.486206 75807.59375 217.538498 35141.980469 217.5914 6669.009766 217.621796 24130.720703 217.673996 44636.070312 217.738297 16179.080078 217.803497 10800.679688 217.864105 27795.699219 217.922699 5027.529785 217.951401 1607.430054 217.988495 10685.389648 219.065399 8121.029785 229.049393 3703.419922 229.974792 1410.040039 231.028305 181887.828125 232.003006 15871.830078 232.036194 8189213.5 232.132004 17633.150391 232.176895 186534.96875 232.217606 40597.289062 232.270401 66437.960938 232.326904 55622.5 232.378403 25297.0 232.418106 9990.469727 232.470795 23251.689453 232.525497 6668.870117 232.578506 573.900024 233.014801 5476.899902 235.022095 1271.920044 235.508698 922.799988 236.048096 639.609985 243.497299 3712.860107 243.972 8996.519531 243.998901 820.340027 244.473694 2075.469971 245.946304 1181.47998 245.981003 1056.459961 246.051804 138147.203125 246.984802 9204.349609 247.015396 25171.869141 247.059998 19403230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007784 PEPMASS=263.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=trans-khellactone [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C INCHI=InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3 INCHIAUX=HKXQUNNSKMWIKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007784 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007784 SCANS=88 65.037804 1087.030029 77.038101 6418.399902 79.053596 1157.329956 89.0383 3849.870117 91.053902 78409.070312 93.033203 570.299988 102.046204 720.26001 103.053802 7335.169922 105.033302 3632.620117 105.069801 2197.699951 107.048897 159622.84375 115.053902 27769.689453 116.059998 6937.040039 117.033302 13549.849609 117.069298 5383.959961 119.048897 59131.261719 119.085297 6069.22998 121.028099 3836.810059 126.045998 531.169983 127.054001 11756.030273 128.061707 54040.210938 129.068497 20679.640625 131.048904 138715.03125 131.085693 3304.949951 133.028198 31721.580078 133.064194 5248.509766 134.035202 14120.889648 135.043701 87748.953125 139.054199 887.820007 141.069702 17444.980469 143.048904 13945.0 143.085297 17449.720703 144.056595 19382.419922 145.028107 9401.540039 145.063995 6633.350098 146.072601 1249.949951 147.043793 501819.6875 147.080994 18542.359375 147.1539 1391.430054 151.054199 1355.52002 152.061798 9987.179688 153.069305 20965.710938 155.048904 1423.23999 155.085403 5660.560059 156.0569 3006.149902 157.064194 12772.799805 158.036301 729.619995 159.043701 83875.757812 159.080307 25631.720703 161.022995 33410.25 161.059204 3923.110107 163.038696 57303.769531 165.069595 2602.889893 167.049393 1293.780029 168.056503 2529.060059 168.080795 456.910004 169.064499 5100.790039 171.044006 10958.549805 171.080002 49336.398438 173.0233 830.469971 173.059296 5697.180176 175.012802 12023.660156 175.038605 3608559.75 175.122498 1362.829956 175.160706 78583.390625 175.194901 11834.450195 175.241501 20883.080078 175.290604 17276.380859 175.3349 4754.490234 175.415894 4071.709961 181.064499 25699.769531 183.0439 356.480011 183.079407 2104.580078 184.051697 38572.808594 185.024307 942.72998 186.063797 2194.340088 187.013794 4690.720215 187.038696 907834.3125 187.075806 23559.570312 187.162994 4564.209961 189.017807 138819.03125 189.053604 71683.34375 189.091003 2039.349976 191.007797 5788.649902 191.033493 1335722.5 191.159607 8894.480469 197.059402 12537.69043 199.038605 28655.460938 199.074905 72345.34375 201.054398 8580.080078 201.090607 1343.369995 203.033707 148508.328125 203.070007 10171117.0 203.159302 46543.910156 203.201599 259904.0625 203.240005 58987.089844 203.289307 95067.429688 203.342194 80507.007812 203.390503 39919.589844 203.427902 21792.460938 203.476593 38811.128906 203.527802 17172.179688 203.578293 2447.530029 203.661896 564.630005 203.704895 1390.469971 203.771805 430.309998 203.893097 1077.75 205.0504 3898.780029 207.029495 553.580017 209.059601 3501.879883 212.0466 8597.259766 214.060898 390.600006 215.069794 246908.421875 217.085495 326631.5625 227.044205 1462.530029 227.069901 355577.59375 243.065308 1953.26001 245.050903 8828.019531 245.080505 2355521.5 245.224899 34775.558594 245.265106 1511.650024 245.319199 3019.219971 245.378403 2261.899902 263.060699 8255.0 263.091095 2639722.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007785 PEPMASS=247.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=nodakenetin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O INCHI=InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1 INCHIAUX=FWYSBEAFFPBAQU-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007785 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007785 SCANS=89 68.996597 5590.5 77.038101 9306.80957 79.053902 5561.160156 91.054001 52498.859375 102.045998 2402.939941 103.0541 64043.789062 105.033401 2702.179932 105.069397 9454.780273 107.049103 21406.759766 115.054199 25584.099609 117.069702 11258.110352 119.049004 117596.203125 121.063904 2930.040039 127.0541 9961.240234 128.061707 21192.160156 129.033798 1478.959961 129.069397 25114.539062 130.076401 9124.610352 131.048996 57417.03125 131.085297 14259.94043 133.028198 17578.279297 133.064606 13704.110352 133.100494 351.040009 139.053894 2877.879883 140.061905 2219.709961 141.069702 27198.419922 142.077103 29880.849609 143.049103 4918.540039 143.084503 13903.959961 144.056702 18470.619141 145.064407 38865.878906 145.101105 47010.941406 147.025406 1679.969971 147.0439 320770.6875 147.080597 271.700012 147.153702 740.539978 148.050903 149915.34375 149.023605 408.029999 151.039001 1063.459961 151.054306 2342.949951 152.061996 35253.679688 153.069305 43151.929688 155.049103 5308.240234 155.085403 125505.523438 157.064697 27197.900391 157.1008 5649.209961 158.072205 60127.941406 159.044098 13253.099609 159.079498 34588.089844 160.051407 14950.160156 161.023102 2766.360107 161.059006 8518.639648 161.095993 3062.360107 163.038895 10357.860352 165.069702 55915.46875 167.085297 28321.050781 168.056793 24765.789062 169.064301 45627.761719 170.071701 34716.089844 171.0439 42911.808594 171.079605 20808.960938 173.059494 41602.78125 173.095993 93033.078125 175.011307 10035.610352 175.038803 4274757.0 175.122604 2448.179932 175.160904 93067.390625 175.195801 15412.360352 175.242203 25433.539062 175.291 20690.660156 175.335403 7603.509766 175.369598 845.380005 175.416107 6849.370117 175.463806 504.730011 176.022202 5334.740234 177.050003 164699.09375 177.0923 372.470001 181.065201 7205.370117 183.044403 2319.419922 183.0802 129835.257812 184.051498 9253.05957 185.059494 269958.5 185.095993 24772.060547 187.039001 16380.450195 187.074005 52924.878906 189.054398 159632.578125 191.033905 7460.399902 191.107697 372.570007 193.065308 793.22998 196.051605 3764.560059 197.059494 99616.453125 199.038895 108821.773438 199.074997 20507.150391 201.054092 69384.1875 201.090805 173609.890625 203.069901 23998.289062 204.039795 778.98999 205.049301 14407.490234 205.085907 14647.05957 210.068893 363.690002 211.0513 2696.659912 211.075302 576537.5625 213.031097 8996.799805 213.054504 1935606.375 213.187698 8701.669922 217.085999 1590.77002 219.101501 6954.529785 227.070206 120948.703125 229.054001 18978.949219 229.085907 6715417.5 229.181396 4691.589844 229.225601 148382.703125 229.265396 24746.449219 229.318207 41207.988281 229.374603 37490.371094 229.4254 13151.0 229.4646 2645.379883 229.517593 13239.049805 229.572205 1361.209961 230.063202 4664.580078 246.829102 685.880005 246.867294 861.099976 247.020096 14953.740234 247.063202 67636.351562 247.096802 25207658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007786 PEPMASS=409.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=nodakenin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O INCHI=InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 INCHIAUX=HXCGUCZXPFBNRD-DNLMCPORSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007786 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007786 SCANS=90 69.032402 507.630005 85.027901 2799.97998 97.028397 2140.97998 109.028 1697.030029 115.053902 8930.110352 127.039101 1913.540039 127.053802 901.859985 128.061905 2633.370117 129.069305 1569.339966 131.048798 27200.330078 141.069595 2140.77002 143.048904 14188.089844 143.0849 662.200012 145.064697 2328.5 152.0616 2522.050049 154.074905 327.959991 155.085098 7074.140137 157.064804 2863.370117 158.072205 3740.080078 159.043701 75637.820312 159.079895 2756.290039 161.059296 648.719971 161.0952 1824.859985 167.084793 1907.23999 169.064407 3247.75 170.071793 3684.629883 173.059494 9440.099609 173.095703 8541.269531 184.052002 721.320007 185.059402 12008.790039 185.0952 3151.780029 187.016006 3978.98999 187.038605 866860.0 187.076096 7026.180176 187.162903 3737.330078 188.078506 1699.25 190.057495 1333.680054 196.169403 258.140015 197.059204 6653.02002 199.0383 3313.459961 199.074799 1321.319946 200.045898 4907.450195 201.054001 11452.639648 201.090607 109230.226562 203.069794 1539.290039 205.049194 939.869995 211.074799 52556.449219 213.054199 172306.46875 227.070007 14712.540039 229.059601 11357.150391 229.085495 2389825.0 229.224106 25700.830078 247.060196 28603.119141 247.0961 12346467.0 247.195099 12433.459961 247.241302 288923.3125 247.282806 68142.671875 247.337494 113691.773438 247.395905 94642.15625 247.4487 37814.75 247.489395 7030.490234 247.544403 36575.378906 247.600906 4204.390137 248.070099 11681.219727 275.091095 3089.25 279.093597 668.52002 289.106598 23853.179688 325.112396 654.619995 331.117096 752.179993 391.137787 1822.130005 408.920807 292.630005 409.106812 24302.439453 409.148987 3970029.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007787 PEPMASS=245.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=osthol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C INCHI=InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 INCHIAUX=MBRLOUHOWLUMFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007787 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007787 SCANS=91 77.038101 140453.9375 79.053802 4834.660156 91.053902 5713.669922 101.038597 1102.089966 102.046097 59386.539062 103.034103 2574.26001 103.053902 1034033.625 103.147003 11307.009766 105.069504 85476.453125 115.053902 50534.199219 117.069504 19608.169922 118.041 2679.949951 118.064598 2489.77002 119.048897 3059.800049 121.064598 1831.52002 127.0541 3843.899902 128.061707 9246.730469 129.068405 2432.139893 131.025406 9412.410156 131.048798 4756299.5 131.121597 2058.97998 131.1539 103368.882812 131.184006 13312.25 131.224503 22642.080078 131.266907 20114.429688 131.305206 5960.160156 131.375305 5725.580078 132.034607 1609.390015 133.028397 1420.560059 133.063705 143065.046875 143.048401 2592.929932 144.056503 2114.870117 144.080093 2596.0 145.064194 5742.529785 146.035797 4160.939941 147.043503 8678.120117 147.0802 3541.159912 157.065506 791.359985 159.043701 398050.46875 159.080307 1704.949951 161.059204 752092.875 167.084396 994.890015 171.043793 1762.219971 172.087799 7021.290039 173.059402 3040.159912 174.030396 1057.619995 174.092697 411.690002 175.038895 3593.620117 175.074997 2944.129883 176.045898 5231.919922 177.054092 10609.94043 183.080093 2730.669922 185.095703 15557.009766 187.038696 62866.511719 189.028503 15875.230469 189.054199 16852442.0 189.140594 51664.648438 189.181107 380649.34375 189.216599 89955.046875 189.265701 139267.21875 189.316605 109178.671875 189.363495 55757.21875 189.399597 25071.529297 189.446503 50139.890625 189.496002 20441.330078 189.544693 2907.300049 189.667297 1614.910034 189.848694 956.799988 197.058807 631.98999 198.102905 724.75 199.074707 843.400024 199.111099 10177.650391 200.070496 1682.75 201.054504 7309.649902 201.090698 5348.890137 203.069794 274116.65625 211.074905 8422.379883 213.090607 109869.40625 214.051407 539.130005 215.057007 1408.689941 217.086395 264.519989 229.085495 79369.023438 230.081299 40575.171875 240.006302 481.690002 243.101196 5950.740234 244.045105 2668.620117 244.108704 55646.890625 244.989304 242.589996 END IONS BEGIN IONS TITLE=CCMSLIB00010007788 PEPMASS=287.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oxypeucedanin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C INCHI=InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3 INCHIAUX=QTAGQHZOLRFCBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007788 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007788 SCANS=92 59.047901 5659.839844 65.0373 1289.959961 67.053101 333.980011 77.037399 6267.22998 85.063797 18594.910156 89.037498 585.599976 90.045097 669.919983 91.0532 70523.210938 102.045799 2434.790039 103.0532 31967.550781 117.032402 902.049988 118.040398 3838.219971 119.048103 56882.949219 131.048203 393998.84375 145.027405 10150.410156 146.034805 8185.27002 147.0233 3236.02002 147.042999 1247877.375 147.153503 9717.169922 151.038696 591.049988 157.027206 2343.830078 158.034897 1179.98999 159.023102 1715.849976 159.043106 574846.5625 163.037903 3123.02002 167.083206 365.820007 171.043503 2142.810059 171.079102 2335.340088 173.0224 20059.119141 173.058594 328.519989 174.029999 67200.351562 175.037796 192243.921875 177.017395 943.789978 183.080093 315.940002 184.050995 1153.550049 185.095398 1271.209961 186.030807 969.460022 187.037994 17089.470703 187.075195 629.659973 189.0168 842.710022 191.033096 2411.219971 195.079498 3024.810059 197.059494 1306.73999 197.095795 474.0 199.038193 7172.410156 199.074203 6824.810059 201.017197 134751.890625 201.053696 3830.389893 201.090607 705.820007 202.003494 1648.819946 202.024902 488752.28125 203.004196 19440.140625 203.033005 15048301.0 203.121796 125243.171875 203.164398 383446.4375 203.203003 80799.898438 203.251602 130462.648438 203.304794 115988.226562 203.353302 58635.378906 203.390701 21153.199219 203.439407 47390.628906 203.490601 19372.660156 203.541 3021.709961 203.667297 1804.280029 203.855804 968.599976 211.037598 702.369995 211.074493 2267.129883 213.053894 1443.839966 213.090393 12782.69043 215.033096 76391.828125 215.069397 1896.72998 217.048294 12440.150391 217.084793 2818.080078 219.027893 8925.650391 219.063293 624.869995 223.074799 4848.220215 225.053696 2547.560059 225.090393 2015.76001 227.033295 10173.959961 227.069504 17375.099609 229.048492 9359.5 229.084793 3603.23999 231.028305 5037.509766 231.063202 496.390015 231.101303 758.590027 233.043304 2383.580078 233.079895 1892.52002 236.046097 345.299988 239.033005 4255.709961 239.069595 5096.279785 241.049301 1723.47998 241.0849 63796.199219 242.045502 1924.319946 243.064499 5722.029785 243.099106 3426.22998 245.044205 2043.449951 245.079895 4191.339844 251.069595 13945.980469 253.048203 4712.419922 253.084106 2952.040039 255.062393 980.01001 255.100006 977.090027 256.07309 502.929993 257.079895 5772.049805 258.08609 1835.030029 259.095703 8241.490234 264.034912 1235.689941 265.085388 668.320007 267.064606 6492.490234 269.079895 465441.6875 271.060303 1273.689941 272.093597 665.400024 279.136993 767.530029 281.079895 2566.870117 283.095215 862.859985 287.018005 5091.629883 287.051086 20836.380859 287.09079 18118212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007789 PEPMASS=305.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oxypeucedanin hydrate [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O INCHI=InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 INCHIAUX=PEWFWDOPJISUOK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007789 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007789 SCANS=93 77.038399 2693.48999 85.0644 1317.0 91.053802 33507.75 102.046097 783.330017 103.053802 19102.359375 119.048798 29705.419922 131.031006 1447.040039 131.048904 279014.3125 147.024002 4069.899902 147.043701 838045.6875 147.154495 6368.810059 157.028397 922.809998 159.043701 510188.3125 174.029602 3158.409912 175.038498 183902.875 187.038696 1309.579956 201.018097 8964.219727 202.025696 44856.761719 202.967896 5800.5 203.004105 30642.509766 203.0336 20427172.0 203.122696 76109.796875 203.164993 493654.59375 203.203506 99944.976562 203.252808 155673.734375 203.305603 128893.476562 203.354004 64783.390625 203.391495 35136.128906 203.440094 62865.898438 203.491196 28843.689453 203.541702 5844.220215 203.593002 456.660004 203.624496 1366.930054 203.669495 4969.279785 203.735901 797.640015 203.856598 2557.620117 204.012894 6488.819824 206.041595 16450.619141 215.033798 4050.709961 215.069702 1120.780029 233.081299 464.299988 243.063797 481.040009 245.080093 2790.560059 287.091095 22197.689453 305.062012 47257.640625 305.101715 30875260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007790 PEPMASS=319.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oxypeucedanin methanolate [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC INCHI=InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3 INCHIAUX=UHENVVIVPZCJOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007790 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007790 SCANS=94 65.038101 1823.560059 67.053703 5128.299805 69.069298 1219.380005 73.064201 20671.779297 77.0382 4648.810059 85.064201 2746.879883 91.054001 52019.421875 99.080101 14381.490234 102.046097 2196.02002 103.053902 28189.769531 115.053802 823.830017 118.041199 908.48999 119.048897 47453.25 131.031799 1595.900024 131.048904 374026.09375 131.152695 451.230011 145.028397 364.820007 146.035706 1352.709961 147.021393 5198.899902 147.043793 1179041.125 147.154907 16173.070312 157.028503 2348.840088 158.035599 939.080017 159.023697 3441.860107 159.043701 665132.75 159.158295 1509.219971 173.059601 2179.199951 174.031006 16257.429688 175.038498 221391.859375 187.038696 14918.200195 201.018005 4478.709961 202.025803 108531.046875 202.964096 10630.450195 203.001099 32316.949219 203.033707 22956424.0 203.084702 811.47998 203.121307 288232.15625 203.1483 955.179993 203.164902 695519.0 203.203995 172903.578125 203.252808 268010.21875 203.305893 223705.46875 203.354507 125433.726562 203.392395 78012.34375 203.440201 116271.40625 203.491501 69867.8125 203.542007 29459.820312 203.593506 4934.009766 203.622803 16249.269531 203.672897 37643.578125 203.735306 11737.299805 203.798492 7684.709961 203.856995 21357.599609 203.913498 3452.889893 203.988998 12824.740234 204.012299 6018.680176 206.041397 23278.080078 215.033707 18516.929688 215.071198 973.23999 217.049103 191235.75 229.048294 417.779999 232.036194 9232.5 245.080597 2238.959961 247.059601 204867.40625 256.072601 221.839996 259.097107 676.940002 301.106506 1180.130005 314.05069 209.100006 319.117096 20959354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007791 PEPMASS=287.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pabulenol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=C)[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O INCHI=InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1 INCHIAUX=BVMOMQJYQYBMKL-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007791 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007791 SCANS=95 89.037598 4470.160156 90.044998 4933.529785 102.045097 406.109985 107.965599 370.720001 115.052803 1040.52002 117.032501 1152.859985 118.040298 33495.730469 129.032898 464.209991 133.026398 305.859985 143.048004 811.679993 145.027206 60182.898438 146.034607 67043.867188 147.042404 35341.289062 156.019394 3162.399902 159.042801 25752.080078 161.021896 2152.050049 161.058105 3542.139893 162.029404 688.650024 171.042694 5939.0 173.022003 95432.570312 173.059006 1182.300049 174.009705 1671.900024 174.029694 591722.3125 174.149902 2370.879883 185.022202 1125.900024 185.095001 279.160004 186.029999 465.880005 187.037598 25868.189453 188.008896 913.98999 188.041595 3066.75 189.017105 8437.169922 189.053406 10228.099609 193.047607 507.790009 195.079605 724.960022 198.066406 339.470001 199.037796 12394.070312 199.074203 633.909973 200.993393 1451.819946 201.0168 452834.3125 201.145294 415.380005 201.996994 6603.069824 202.024597 3427901.5 202.1147 5137.290039 202.155807 78451.039062 202.192902 10057.55957 202.242294 18243.300781 202.295502 15533.769531 202.343307 5526.049805 202.380295 380.390015 202.429993 3892.699951 203.0298 953184.5625 213.053497 2634.040039 213.089401 1857.810059 215.032501 178606.875 217.011795 174824.5 217.048096 62162.140625 219.025604 4815.069824 219.026993 4855.899902 223.074097 719.23999 223.092407 337.529999 227.0327 16787.859375 227.068298 2109.679932 228.957306 788.559998 229.013 675.049988 229.048203 2229.889893 229.084595 2910.790039 229.950104 1094.599976 231.027496 134840.703125 231.964905 1571.119995 233.040207 43930.628906 233.961502 555.369995 238.993896 3074.159912 241.048492 498.970001 241.084595 7417.25 242.043701 4763.299805 242.972702 463.100006 243.028397 283.119995 244.035507 456.890015 244.972107 395.980011 245.043701 3618.629883 245.981201 333.450012 246.966995 310.940002 251.069 1474.619995 254.017502 7409.709961 254.056595 683.159973 256.950409 290.059998 257.945587 528.190002 259.095306 1919.5 259.959015 781.549988 267.061188 874.75 269.079498 14038.040039 270.034302 861.25 270.967407 1720.199951 273.9758 1288.640015 277.920685 928.799988 286.082001 81715.132812 287.052887 11546.490234 287.090088 6963009.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007792 PEPMASS=265.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=(+)-peucedanol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O INCHI=InChI=1S/C14H16O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,12,15-16,18H,6H2,1-2H3 INCHIAUX=WRTWKAQFZYXAEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007792 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007792 SCANS=96 68.995796 1225.719971 77.0373 2410.469971 79.053398 1534.709961 91.053101 20052.880859 102.045303 727.049988 103.053001 20500.669922 105.032303 842.099976 105.069099 3269.159912 107.048203 5885.290039 115.053299 7951.580078 116.061096 1236.180054 117.068802 3588.189941 119.048203 35636.679688 120.055099 11573.610352 121.063004 4590.200195 127.053497 3773.23999 128.060806 10519.019531 129.068604 10439.150391 130.075394 3316.719971 131.048096 28982.189453 131.084503 5473.5 133.027405 4445.799805 133.063705 4885.569824 139.053406 1469.819946 141.068695 10308.860352 142.076202 10617.519531 143.048004 1741.369995 143.083893 4273.600098 144.055893 6351.549805 145.063293 11275.589844 145.099899 15940.629883 147.042999 214873.90625 148.050201 176422.921875 151.053101 1156.869995 152.061005 13262.389648 153.068405 11393.330078 154.0755 2959.340088 155.048401 1793.449951 155.084305 44230.839844 157.063904 10919.650391 157.099701 1936.390015 158.071198 19254.199219 159.042999 6817.689941 159.078705 12929.599609 160.050507 4331.330078 161.022095 2864.340088 161.058304 3422.659912 161.095505 1098.540039 163.037994 6100.140137 165.068893 19539.449219 167.084106 8908.139648 168.055801 9287.070312 169.0634 17051.189453 170.070694 11018.660156 171.042892 15415.330078 171.0784 6583.910156 173.058594 12644.44043 173.095001 33751.890625 175.015793 7509.319824 175.037796 2454389.5 175.158401 11098.509766 176.166199 8160.419922 177.050705 220552.1875 181.063904 2667.340088 183.042496 944.950012 183.0793 45549.800781 184.050903 2790.959961 185.058594 100857.09375 185.095001 10427.240234 187.037994 20897.150391 187.073105 18535.560547 189.053696 32157.800781 191.032898 4728.669922 191.104904 825.460022 193.064194 632.97998 196.050293 1402.109985 197.058701 33561.429688 199.038101 33935.429688 199.073898 7064.459961 201.053101 22443.769531 201.089905 73369.070312 203.069504 9377.129883 204.0383 1916.280029 205.048401 32691.230469 205.084793 1125.910034 211.074295 213292.0 213.053604 754170.5625 214.037704 1137.790039 217.085297 3324.100098 219.100693 12198.219727 227.069107 36839.289062 229.057907 7396.0 229.0849 2590761.0 229.223206 17324.689453 232.070999 1009.880005 247.061493 31095.400391 247.095505 12847651.0 247.194305 44001.769531 247.240494 274040.6875 247.282593 45494.53125 247.336502 79392.382812 247.395294 69524.242188 247.448593 30617.859375 247.489304 7644.720215 247.5439 26583.939453 247.600403 6186.310059 247.654205 274.429993 248.004196 1074.369995 248.350998 374.920013 265.076508 17635.449219 265.10611 8242536.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007793 PEPMASS=301.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=phellopterin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C INCHI=InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3 INCHIAUX=BMLZFLQMBMYVHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007793 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007793 SCANS=97 69.069397 792.200012 77.037903 1095.060059 78.0457 4479.649902 88.030403 691.830017 89.0382 1079.530029 91.053596 468.420013 95.012199 987.179993 95.084801 836.440002 101.037903 499.359985 103.053398 1433.530029 105.032898 3710.810059 105.070396 832.840027 106.040802 8415.30957 115.054298 1225.099976 116.025398 7039.850098 118.041603 1556.630005 121.064499 1707.079956 129.033203 1882.670044 131.048798 8478.870117 133.028 2431.199951 133.064194 1227.189941 134.035904 79648.03125 137.132202 2956.590088 139.002502 4739.310059 143.012802 585.849976 144.020203 7544.759766 145.027695 7186.27002 146.035294 3365.110107 147.043594 11350.25 149.059402 1395.050049 158.035797 503.299988 159.043594 34942.28125 160.014801 1415.589966 161.022705 29242.179688 161.059204 3495.73999 162.030594 169579.25 163.002396 1305.25 171.043793 1207.51001 172.015106 39546.21875 173.022598 86689.117188 173.057999 430.910004 175.038101 16901.339844 177.054306 20311.339844 187.038605 40187.199219 188.010101 4477.450195 189.0177 27618.320312 189.054199 12118.280273 190.025406 117551.59375 199.038605 870.0 200.009796 24731.189453 201.052795 756.419983 202.025497 60150.179688 205.048904 5062.779785 209.058899 417.809998 215.033401 275811.78125 217.012604 206087.84375 217.048203 7544.450195 217.991104 9274.110352 218.020493 3274118.5 218.113205 450.399994 218.156601 65058.921875 218.194504 7563.410156 218.245697 12805.799805 218.301498 10652.429688 218.351303 1991.660034 218.441498 1786.890015 219.000397 1747.819946 223.076004 1296.890015 225.056396 748.72998 227.068893 538.900024 229.012299 2848.830078 230.020401 277068.0 231.026703 175717.546875 232.877808 206.820007 233.017807 15842.509766 233.044006 5036701.0 233.140198 6242.470215 233.184906 107433.0625 233.225494 22740.539062 233.278702 36766.988281 233.335297 29166.539062 233.386597 11453.400391 233.4263 3958.72998 233.479507 11845.450195 233.534302 2093.459961 238.044907 2290.179932 238.994598 177909.71875 240.078293 426.029999 241.085693 1375.52002 243.028503 10711.160156 245.0439 123121.242188 245.945602 2000.920044 251.069702 1134.469971 252.077698 2690.570068 253.049194 10082.139648 253.990799 2579.189941 254.018005 887255.875 255.1026 1212.449951 257.115906 401.119995 259.059998 12958.929688 260.968597 3808.090088 262.965088 1129.819946 263.954712 701.890015 265.085114 244.649994 268.072296 3593.959961 269.992188 7697.299805 270.242096 3363.659912 271.993195 634.22998 273.075714 628.75 273.940399 1727.800049 275.935791 590.080017 278.977692 175.800003 283.095795 3599.959961 283.976288 438.920013 286.083099 547.25 288.963989 3188.620117 301.106506 217772.1875 END IONS BEGIN IONS TITLE=CCMSLIB00010007794 PEPMASS=247.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pimpinellin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC INCHI=InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 INCHIAUX=BQPRWZCEKZLBHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007794 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007794 SCANS=98 91.054001 3837.580078 102.046303 5108.790039 103.053101 982.159973 105.033401 2698.870117 118.041 746.51001 119.049004 3416.550049 120.055702 1398.349976 129.032898 1706.369995 130.040894 16683.849609 131.048599 27609.359375 133.028503 3160.560059 134.035004 982.809998 143.012207 370.589996 145.027695 1979.01001 146.035995 1586.51001 147.043701 71061.546875 157.027496 2917.280029 158.035995 166155.78125 160.048492 4435.870117 161.022995 32037.679688 161.059799 1356.959961 163.003403 306.290009 173.023102 24723.189453 175.038498 45834.609375 175.977005 548.830017 176.046295 90272.882812 185.0233 5782.02002 186.008804 966.330017 186.030899 158444.46875 187.037796 127305.8125 189.018005 52947.910156 189.051193 6496.540039 191.070099 29889.830078 201.017899 4293.819824 202.025894 25126.300781 203.0336 580735.8125 203.071304 514.73999 203.162704 783.710022 203.971298 1020.440002 206.045105 737.780029 212.009399 555.710022 213.017899 3934.149902 214.025696 25654.199219 215.033493 200274.0625 216.988907 1170.469971 217.012894 297576.71875 217.047302 3735.169922 219.065002 13690.05957 229.012894 113045.796875 231.001205 10550.0 231.028503 2894513.5 231.168106 39277.5 231.207199 229.669998 231.259399 705.22998 231.318802 449.859985 231.965698 2214.219971 233.962402 621.919983 243.020096 174.770004 243.945007 2859.060059 244.997604 1034.73999 246.051895 112789.453125 247.027603 9425.129883 END IONS BEGIN IONS TITLE=CCMSLIB00010007795 PEPMASS=187.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=psoralen [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 INCHI=InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H INCHIAUX=ZCCUUQDIBDJBTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007795 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007795 SCANS=99 77.038101 18451.089844 89.038399 19033.710938 102.046402 11752.990234 103.053902 48551.960938 112.995903 2255.199951 114.046097 2112.0 115.032204 4663.930176 115.0541 1134128.0 115.153 22602.029297 115.180099 2361.02002 115.2183 4417.450195 115.2584 3590.149902 115.294197 405.799988 115.360298 573.419983 122.001198 626.030029 129.033997 579.559998 130.041306 5276.140137 131.025894 5938.189941 131.048996 2079017.625 131.121597 2556.929932 131.154602 46334.519531 131.184906 9172.240234 131.225204 15555.919922 131.267303 12470.209961 131.305603 5072.879883 131.335098 1065.839966 131.375504 4726.669922 131.416504 652.130005 143.027893 3789.449951 143.048996 856831.0625 143.158707 10777.610352 158.035995 102383.921875 159.043701 220903.9375 171.022095 991.090027 175.039597 682.919983 184.025497 2740.97998 184.526901 650.549988 186.002808 889.169983 186.030899 88492.9375 187.006897 19856.919922 187.039001 8457959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007796 PEPMASS=207.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=scoparone [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)OC INCHI=InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 INCHIAUX=GUAFOGOEJLSQBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007796 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007796 SCANS=100 77.038101 6482.939941 78.045799 1362.119995 79.053802 2922.310059 89.038002 4974.049805 90.045898 6127.859863 91.053902 33549.601562 93.069298 1030.420044 102.046097 5585.040039 103.053001 2429.610107 105.033302 4576.259766 106.0411 4030.790039 107.049004 68629.226562 108.055702 22936.609375 113.023102 1866.47998 117.033203 5294.220215 118.041 21790.650391 119.048599 25506.810547 121.027901 4787.910156 121.064499 65705.382812 123.0802 7110.410156 129.033203 966.840027 132.056702 3704.600098 133.028198 37636.851562 133.063904 1296.619995 134.034897 13122.540039 135.043793 84945.703125 136.051407 138306.5625 145.028198 29882.289062 146.035904 197719.375 148.051498 198290.140625 149.022995 5094.390137 151.0513 4831.819824 151.074997 1087934.5 151.188202 17547.660156 151.218994 613.27002 151.262207 1117.959961 151.308594 741.859985 153.054901 1973.369995 154.061798 1491.369995 161.023102 2819.629883 161.060303 701.330017 162.030701 27625.220703 163.019104 2001.76001 163.038605 433698.375 163.0755 39720.558594 163.154495 1571.280029 167.032104 716.190002 167.070007 7227.540039 173.022995 23741.359375 174.030502 63388.488281 174.055206 2041.01001 175.074402 480.459991 176.044403 4532.930176 177.018097 951.349976 177.052307 756.700012 178.062393 11100.490234 179.046402 2887.830078 179.069901 462780.625 179.191803 1490.050049 180.073395 52534.910156 181.049393 10529.379883 181.535797 297.579987 189.018097 19712.740234 191.033493 1375502.875 191.070999 3557.25 191.159897 8537.19043 197.080795 4577.959961 203.070007 4681.25 203.9505 6481.77002 205.003403 1756.619995 205.0495 785.26001 206.0569 110401.773438 207.034103 14041.110352 END IONS BEGIN IONS TITLE=CCMSLIB00010007797 PEPMASS=193.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=scopoletin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007797 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007797 SCANS=101 77.038101 6083.080078 81.033096 1124.050049 89.0383 3397.550049 91.053802 1227.410034 94.041 9638.929688 105.033401 20255.480469 107.048698 1342.390015 117.033302 3369.790039 121.028297 3813.550049 122.036003 57375.46875 133.028198 455053.65625 133.133408 3905.719971 137.059402 122292.09375 147.043396 586.890015 149.023193 5801.189941 149.059494 36980.019531 150.030899 118488.4375 161.0233 8478.209961 164.0466 6581.819824 165.054199 55361.898438 174.054794 6624.680176 177.018402 5788.290039 178.003494 2387.290039 178.025803 503750.46875 178.147095 1838.540039 187.978104 1050.949951 192.041504 20170.310547 193.017303 7282.859863 END IONS BEGIN IONS TITLE=CCMSLIB00010007798 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=scopolin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 INCHIAUX=SGTCGCCQZOUMJJ-YMILTQATSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007798 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007798 SCANS=102 77.038002 1955.109985 94.0411 3677.27002 105.033302 4767.540039 117.033401 986.869995 121.028603 351.980011 122.036003 16264.150391 133.028198 168760.546875 137.059402 40506.359375 149.059402 19156.199219 150.031006 52719.230469 161.0233 3205.290039 165.054306 25646.730469 174.054596 2663.419922 178.025696 194470.53125 193.020905 13074.370117 193.049194 4260921.5 193.136703 515.369995 193.177307 93215.328125 193.212708 8646.799805 193.261002 13598.509766 193.313507 10899.650391 193.360107 1603.550049 193.445404 984.570007 194.030197 2489.709961 308.042511 184.080002 325.112 1186.150024 327.203003 281.670013 349.183014 4272.419922 355.068512 3934.01001 355.102112 783282.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007799 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=sphondin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2 INCHI=InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 INCHIAUX=DLCJNIBLOSKIQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007799 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007799 SCANS=103 77.0382 8592.169922 79.053902 5915.279785 89.0382 10044.049805 90.045898 13902.120117 91.053101 2849.360107 102.046097 5720.830078 103.053902 27093.300781 105.069702 54701.308594 115.054001 13110.639648 117.033798 975.039978 118.0411 113276.140625 130.041 3719.610107 131.048904 281757.09375 131.152802 584.320007 133.064301 51579.039062 143.049606 562.190002 145.028305 16387.529297 145.064606 4219.189941 146.0168 1112.810059 146.035995 195896.4375 158.035904 14519.540039 161.033493 8321.730469 161.059402 3149616.25 161.139801 4766.029785 161.176605 70471.671875 161.210205 14763.599609 161.2547 23557.929688 161.301498 20480.570312 161.343903 8478.889648 161.377106 2083.149902 161.421494 7898.970215 161.466904 883.51001 162.043396 1739.0 173.023102 19384.839844 173.059494 18924.230469 174.010696 2216.540039 174.030807 479553.71875 174.151001 2032.77002 185.023697 494.049988 188.046402 27000.650391 189.032394 2794.050049 189.054199 682910.625 189.179504 2873.27002 189.992096 880.460022 200.962906 818.52002 200.989899 3430.129883 201.018204 18992.689453 201.491196 457.649994 202.001602 3556.179932 202.025696 783700.4375 202.155502 3470.169922 213.972107 364.769989 214.050003 1076.630005 216.041397 152653.734375 217.0121 18409.580078 217.049393 9805187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007800 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=umbelliferone [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=CC2=C1C=CC(=O)O2)O INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007800 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007800 SCANS=104 65.037804 4094.25 77.0382 29470.560547 79.053703 6127.859863 91.053902 156102.90625 107.048897 523790.84375 107.143997 9002.900391 107.206902 442.980011 107.245201 252.300003 118.0653 1047.189941 119.0308 1571.530029 119.048897 275596.71875 119.148102 832.75 135.043594 34821.839844 163.012207 6312.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007801 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=umbelliferone methyl ether [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=CC2=C(C=C1)C=CC(=O)O2 INCHI=InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 INCHIAUX=LIIALPBMIOVAHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007801 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007801 SCANS=105 65.038002 1043.98999 77.038101 45990.921875 78.045403 18211.910156 79.053703 19350.25 89.038101 19333.150391 90.045898 49115.390625 91.053703 68123.3125 92.025299 1991.140015 93.069298 2857.969971 101.0382 1100.339966 102.045998 3937.459961 103.053902 72066.007812 105.033096 2317.25 105.069603 25413.320312 106.0411 13155.820312 107.048401 2122.689941 108.003899 816.22998 115.053902 3962.209961 117.033501 1079.709961 118.023499 734.950012 118.0411 175645.03125 121.0448 4728.049805 121.064598 1328943.375 121.134399 660.419983 121.166 28929.820312 121.194397 4519.040039 121.233597 7446.200195 121.2743 6268.930176 121.310799 1789.420044 121.378304 1806.699951 131.049194 3971.689941 132.056107 2372.26001 133.028198 18252.429688 133.064499 739831.1875 133.170197 10258.299805 134.035904 126470.921875 145.028503 799.450012 148.051605 43849.070312 149.059296 99142.226562 160.995193 1679.150024 161.037994 529.349976 161.058701 1340.550049 162.030807 105935.992188 166.529007 1858.22998 167.030304 334.559998 167.524597 709.359985 172.990601 1470.930054 173.975494 1495.310059 174.055298 1243.630005 174.517807 11241.780273 175.020294 1987.040039 175.5345 936.580017 175.977005 875.659973 176.046494 32295.660156 177.026093 9776.339844 177.054398 6501818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007802 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=8-methoxypsoralen [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007802 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007802 SCANS=106 77.0382 4341.140137 79.053902 1772.829956 89.0383 35625.0 90.045799 40301.960938 91.052902 10617.709961 101.0382 3542.419922 102.046204 9072.660156 103.053703 10252.080078 104.0606 1912.920044 105.033302 2793.560059 105.069603 19880.939453 115.0541 141342.0 117.033401 10377.870117 117.069702 29983.970703 118.0411 166829.890625 127.0541 7559.709961 129.033203 42811.179688 130.040604 28184.449219 131.048798 132798.390625 132.020493 4031.439941 133.064499 20413.550781 142.041595 743.700012 143.048904 18836.009766 144.055893 5980.609863 145.028107 116720.03125 145.064697 37155.761719 146.016296 1225.040039 146.035797 262500.625 155.050201 1005.380005 157.028198 144097.359375 158.035507 131158.0 160.050903 2061.889893 161.039093 4787.359863 161.059494 1343504.75 161.176193 22820.689453 161.208694 701.849976 161.252808 941.099976 161.3013 671.030029 171.044006 15217.919922 173.023193 36167.898438 173.059494 223721.015625 174.006393 12570.05957 174.030899 2980658.5 174.114395 2501.399902 174.152405 62442.171875 174.187195 11605.660156 174.233597 19856.949219 174.282394 15599.620117 174.326599 5771.569824 174.360703 1244.930054 174.407104 5132.490234 174.454803 500.019989 174.969406 487.209991 184.9991 2412.709961 185.023102 541975.5625 185.146606 775.809998 187.034607 12630.860352 187.039001 27870.339844 189.054398 564500.125 189.179596 780.219971 189.992203 370.420013 199.013306 809.22998 199.038895 2606.52002 200.009293 224.839996 200.963898 928.580017 200.990097 1122.060059 201.018005 26258.730469 201.995804 13840.709961 202.025894 5827580.0 202.115707 9624.389648 202.157196 137986.625 202.194794 31163.339844 202.2444 46878.621094 202.297104 41193.558594 202.344894 16467.330078 202.3815 5237.009766 202.431396 17028.480469 202.482605 3505.48999 202.965195 1196.369995 203.006699 2786.340088 212.985992 967.119995 213.010101 2541.72998 213.511597 653.190002 214.509796 666.400024 214.987198 3386.459961 215.033997 2398.919922 215.488998 804.429993 216.041397 224706.359375 216.979797 6806.330078 217.001007 9746.370117 217.015198 19593.169922 217.049606 12180355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007803 PEPMASS=1489.72 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aeginetoyl ajugol 5''-O-beta-D-quinovoside [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@]2(CCCC([C@@]2(/C=C/C(=C/C(=O)O[C@]34CC=CO[C@]3(C[C@](C4)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/C)O)(C)C)C)O)O)O INCHI=InChI=1S/C36H56O16/c1-19(9-13-35(46)31(3,4)10-7-11-33(35,6)51-29-27(43)25(41)23(39)20(2)48-29)15-22(38)50-34-12-8-14-47-36(34,18-32(5,45)17-34)52-30-28(44)26(42)24(40)21(16-37)49-30/h8-9,13-15,20-21,23-30,37,39-46H,7,10-12,16-18H2,1-6H3/b13-9+,19-15+/t20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,32-,33-,34+,35-,36-/m1/s1 INCHIAUX=WDLVFABDCXUTOY-ROFDAFBRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007803 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007803 SCANS=107 77.037201 854.640015 79.053101 2036.02002 81.068703 2769.22998 83.047997 2049.439941 91.053101 3075.370117 93.068703 2699.939941 95.084602 10038.75 103.053101 686.73999 105.068703 15948.120117 107.084396 3203.98999 109.064003 6564.919922 109.100197 19932.429688 111.0429 3191.919922 111.115799 4865.709961 115.0532 1677.339966 117.069603 1015.380005 119.084297 5060.870117 121.063797 2027.290039 121.099998 3732.169922 123.079399 27392.320312 125.0588 12236.070312 127.0373 2112.709961 127.073898 2007.920044 127.110497 5254.700195 128.060593 947.460022 129.053406 4242.589844 129.069107 1242.959961 131.084595 3162.300049 133.063705 87100.773438 133.100403 4348.810059 135.078796 2755.689941 135.115997 1276.75 137.058304 428.0 137.0952 9492.0 139.074005 594.73999 141.0681 1153.189941 142.076294 1603.02002 143.083801 1469.25 144.100006 633.47998 145.047897 312.140015 145.063995 888.01001 145.100098 5847.959961 147.0793 2425.22998 147.115494 5225.109863 149.058395 2429.550049 149.094894 2459.27002 149.131302 2165.76001 151.074402 176805.015625 155.084305 661.559998 155.105392 2250.850098 157.099792 8153.740234 159.079498 4982.490234 161.094894 1712.959961 163.074707 4608.959961 163.111099 1084.890015 163.146896 2202.659912 165.090302 3077.550049 167.069794 547.679993 169.085007 100427.6875 171.115402 3596.169922 173.042999 1875.800049 173.095001 4250.779785 173.132004 12723.230469 175.074295 2062.590088 175.110794 8608.639648 175.144699 942.549988 177.089798 5466.580078 177.162598 2221.98999 182.107407 1565.380005 183.114502 331.450012 185.094101 1238.050049 187.073502 572.429993 187.110504 2483.610107 187.147202 14806.780273 189.089996 1427.170044 189.126007 892.450012 189.161804 2406.22998 191.054199 1968.349976 191.105804 1805.819946 191.141907 53547.648438 193.084305 1229.01001 193.121002 1344.98999 195.101303 230.300003 197.1315 9828.780273 199.110901 1252.369995 201.045105 297.609985 201.090607 1037.530029 205.085205 739.98999 205.157593 27810.419922 207.1707 631.789978 209.152298 4215.47998 211.111603 212.0 213.091293 529.280029 213.125198 879.390015 215.105392 1624.77002 215.141907 134338.75 217.0849 1120.689941 219.1008 570.880005 223.169403 975.159973 225.089493 311.529999 227.107498 352.869995 227.141602 738.690002 231.100998 778.299988 231.136902 1437.459961 233.152405 708665.5 235.095001 1708.290039 237.074799 660.929993 237.110992 1574.719971 239.089706 983.26001 241.121704 318.609985 243.100204 2281.810059 245.116104 877.400024 248.243805 485.26001 249.110397 949.630005 249.147705 1939.73999 251.1241 2081.0 251.163101 353373.6875 253.104706 398.100006 255.085907 3549.969971 255.137207 1353.949951 255.173004 575.820007 257.101013 1730.609985 257.152191 1753.349976 259.096008 1036.640015 261.110992 4004.310059 265.121002 1345.810059 267.121796 1098.630005 269.173798 71155.71875 273.095612 4004.870117 275.119293 723.539978 275.163391 1761.410034 277.105408 3195.439941 277.178497 1292.780029 279.09259 2312.97998 279.121887 21721.859375 279.170502 488.01001 281.153809 439.320007 283.07959 399.079987 283.132507 2202.719971 283.16861 2402.969971 285.131897 1079.650024 287.163513 1852.130005 287.200409 160.470001 291.107513 731.549988 291.165802 959.48999 293.121185 3138.439941 293.174713 280.540009 295.116913 56147.679688 297.132385 30661.380859 297.183289 1674.099976 299.162689 725.950012 301.09201 648.570007 301.142609 3710.649902 301.179291 3422.040039 307.170013 1334.27002 309.117493 14589.320312 309.223114 318.410004 313.127289 131696.46875 315.194489 4103.180176 317.175415 968.409973 317.210999 865.159973 318.241302 164.270004 319.102112 2659.02002 319.154907 2723.629883 319.193207 2294.050049 320.106293 294.51001 323.111298 895.369995 323.184204 1109.469971 325.114807 885.869995 325.179413 8961.089844 327.128815 5868.0 331.138214 34653.320312 333.205902 2737.01001 335.187897 1109.920044 337.111786 2155.350098 337.115814 2000.609985 337.165405 316.660004 337.20929 2403.919922 341.123901 946.799988 343.189697 13850.55957 347.198395 1353.449951 351.214203 1049.589966 355.2258 3664.080078 357.207611 741.77002 359.184296 4709.430176 361.200287 45607.730469 365.209595 7794.560059 373.236908 2862.02002 377.195312 18790.820312 379.210602 217093.890625 382.218414 833.429993 383.131897 316.350006 383.221008 86185.46875 387.145294 356.829987 391.246185 597.02002 395.205688 109297.6875 397.2211 400325.28125 400.228912 1765.23999 401.195007 1925.089966 401.231506 594086.4375 402.234802 161257.125 405.154388 4769.5 405.189789 1305.469971 407.205902 2974.719971 411.201111 410.450012 413.216492 74053.773438 419.155792 1318.300049 419.204315 1719.369995 419.242096 745727.5625 423.164703 21148.310547 423.201904 5213.200195 429.19281 742.590027 431.227905 10652.280273 437.253296 55947.640625 441.175201 98811.492188 443.244995 889.650024 446.190002 2461.01001 450.258301 1084.359985 455.175903 14579.009766 459.186005 62262.628906 460.189209 25156.039062 461.254303 741.75 465.209015 897.02002 465.301605 1027.390015 471.170593 3591.26001 473.186493 11132.080078 475.340698 135.199997 477.197113 10694.599609 478.199585 2131.899902 481.207886 4392.930176 485.253296 1430.98999 487.234192 704.590027 489.180603 3819.850098 489.247589 909.289978 491.243591 859.27002 493.255615 2010.709961 495.212494 922.669983 499.269897 1164.810059 503.26181 961.77002 505.243713 9623.959961 509.253296 3889.959961 511.268097 6231.0 523.254395 13676.110352 527.263916 11683.929688 528.267517 3886.379883 529.279419 26161.230469 530.282715 15599.69043 541.264221 63412.628906 545.274597 60940.390625 546.278198 17088.230469 547.289307 74345.398438 551.212402 1408.77002 551.30127 21644.980469 557.261292 949.72998 559.275024 70588.3125 563.284912 484056.90625 568.311523 702.630005 569.226318 1386.469971 569.312012 10750.669922 573.227783 510.119995 577.285583 38030.621094 581.295715 113903.703125 582.300476 53829.121094 585.213318 664.380005 587.233887 22842.150391 587.283386 1406.420044 587.326416 1477.22998 591.24469 2609.97998 591.284607 852.299988 599.306519 73965.632812 603.228821 5554.22998 605.244385 17319.619141 609.255981 3219.72998 610.358887 4228.470215 617.208191 4133.509766 621.236694 7944.799805 628.358704 1130.589966 629.370972 1666.560059 633.379883 3000.5 638.390076 1925.709961 645.363708 1543.380005 647.377808 1271.089966 651.388611 8546.480469 655.3125 5535.990234 656.398499 290.320007 660.343628 152.130005 669.400024 5698.370117 672.395203 829.109985 673.322205 26928.210938 678.335693 1064.51001 679.347412 5259.589844 685.356812 2115.959961 687.322388 4654.740234 691.332581 104186.453125 696.34729 12031.959961 697.35791 34604.71875 703.321411 571.75 705.332214 5135.850098 707.328918 5019.75 709.343201 394117.625 714.356628 99043.71875 723.343323 5162.600098 725.339111 9190.580078 727.353821 217734.078125 728.3573 164648.484375 733.370972 6031.819824 737.310303 662.859985 739.337402 552.659973 743.348816 12568.009766 745.36438 272223.6875 748.37439 8983.639648 749.288086 1322.319946 755.314026 639.97998 761.362 2954.889893 761.427979 733.01001 766.445129 225.740005 772.415405 2185.449951 775.423218 370.48999 777.418396 12330.860352 783.44873 6003.319824 790.422424 39645.339844 795.430908 30413.230469 801.45813 80696.632812 805.388611 1116.140015 813.442078 44359.171875 817.362671 120.730003 818.454285 20824.669922 819.379211 3727.040039 819.466309 51614.800781 820.470581 28840.740234 823.390381 7188.910156 831.453674 19457.669922 835.373291 917.070007 837.390808 13846.570312 837.478699 15311.19043 841.400574 16414.320312 842.404907 17820.699219 844.472778 4057.169922 849.464417 2305.280029 852.440796 5337.890137 853.382385 4367.990234 855.401611 43280.988281 855.492004 529.369995 858.406128 1983.400024 859.411499 74047.453125 860.415588 45903.648438 871.396606 11102.669922 873.411926 98310.546875 876.4151 4947.669922 877.42218 64924.460938 885.47229 428.839996 889.406616 28516.099609 891.422119 147978.515625 894.428772 9393.469727 905.479187 358.619995 906.399414 88.470001 907.417114 27486.949219 911.432617 588.169983 911.493286 240.339996 917.503479 1455.050049 923.47937 2946.540039 925.428528 3816.76001 927.488098 3956.530029 929.505188 5937.540039 936.481384 2057.879883 938.513 288.649994 939.496399 415.0 941.491882 11059.790039 945.499817 22317.759766 946.504578 36009.789062 959.500183 20133.669922 963.511108 63511.191406 964.514221 92531.648438 969.448486 1565.709961 975.493286 176.729996 977.512573 15859.599609 981.521484 90711.007812 982.524597 90610.46875 985.442322 888.330017 987.458984 8295.519531 990.469788 246.289993 993.510071 138.869995 995.524292 5492.069824 999.431519 836.98999 999.531677 118204.773438 1001.454224 649.25 1003.456421 2529.77002 1005.469727 23199.359375 1009.484924 137.779999 1017.453491 13929.219727 1017.543091 20195.869141 1022.46759 2811.689941 1023.479492 11765.919922 1024.483521 9453.419922 1026.641602 426.359985 1035.466187 18149.259766 1040.48291 5881.759766 1051.460693 257.75 1053.475952 18342.330078 1058.493408 372.350006 1058.566162 121.959999 1059.492554 294.690002 1063.565552 339.920013 1069.471191 574.52002 1069.542114 874.780029 1071.487061 6959.870117 1073.545654 6786.509766 1075.920166 113.0 1087.549316 2716.120117 1091.559204 10825.009766 1092.5625 19324.369141 1097.581909 700.840027 1103.532837 157.259995 1105.55603 2549.51001 1107.552612 4681.149902 1109.568848 40604.140625 1110.572388 52681.921875 1115.598999 238.080002 1121.539917 474.850006 1123.568848 2572.679932 1125.564941 7798.819824 1126.567261 4886.509766 1127.578613 77671.539062 1128.075439 139.330002 1128.582397 82827.257812 1136.078247 95.43 1141.579346 4201.069824 1143.574219 25305.650391 1145.589355 133486.234375 1146.593506 121656.476562 1149.510864 2008.140015 1154.088623 186.940002 1154.592896 190.130005 1157.568848 538.340027 1159.59314 1033.98999 1161.585938 136671.875 1164.136353 122.0 1166.609375 3360.889893 1167.529297 3686.0 1179.596558 29284.900391 1185.536865 4596.140137 1186.645752 110.400002 1190.647949 81.730003 1193.1073 90.0 1193.63501 129.429993 1195.659668 1069.01001 1197.607422 3407.629883 1199.533447 1577.420044 1208.617676 236.860001 1213.65686 319.769989 1217.607056 1395.209961 1218.108276 429.399994 1218.54895 254.899994 1219.606445 2618.909912 1225.618896 125.099998 1226.103882 105.760002 1226.61792 1036.869995 1228.116821 124.629997 1228.622437 261.26001 1234.618652 391.26001 1235.11084 229.0 1235.620117 1717.589966 1236.120728 715.409973 1237.621338 5299.919922 1239.62207 3695.469971 1244.118042 991.359985 1244.628296 999.140015 1244.633057 494.140015 1247.679932 85.0 1251.621094 145.190002 1253.615479 3769.629883 1254.155762 704.299988 1255.625854 19603.289062 1258.636353 1373.560059 1259.635498 5190.390137 1263.159546 753.140015 1263.661987 734.580017 1271.624146 9416.120117 1272.17334 625.369995 1273.637329 48898.621094 1276.641235 7957.620117 1282.14209 322.029999 1282.647217 110.0 1283.637207 185.899994 1289.63269 21381.150391 1291.143677 227.470001 1291.647949 114495.273438 1293.140259 210.399994 1294.657349 8568.530273 1299.147339 146.0 1300.148926 727.73999 1300.641235 185.600006 1303.62854 185.710007 1305.627808 1162.099976 1307.643311 57998.660156 1308.156494 208.550003 1309.147461 503.809998 1309.657959 102904.273438 1310.661987 108451.367188 1316.652954 93.260002 1317.148438 1428.579956 1317.664673 825.710022 1323.646973 2213.219971 1325.652954 372284.0 1326.169434 2433.629883 1328.666016 21142.720703 1335.172852 211.350006 1335.690186 592.419983 1336.186035 2275.610107 1336.699707 1313.560059 1341.672852 710.140015 1342.68689 1426.910034 1343.667358 46276.320312 1344.192993 334.440002 1345.196899 2766.030029 1346.682495 2685.959961 1352.678833 403.329987 1353.18811 900.309998 1353.697144 993.0 1354.202759 2056.639893 1354.700684 2014.619995 1359.725464 240.470001 1360.697998 647.380005 1361.7052 1134.51001 1362.199341 2720.27002 1362.698608 4087.070068 1364.738159 3281.050049 1370.703979 288.450012 1371.209351 568.830017 1371.714355 1030.839966 1374.165649 174.0 1374.688477 151.919998 1375.719849 234.710007 1377.724243 602.27002 1381.747681 6703.859863 1382.182373 524.440002 1385.661987 126.239998 1387.688232 284.130005 1388.69104 834.809998 1390.180298 1504.170044 1390.682617 1354.790039 1392.702637 1002.039978 1398.698242 307.450012 1399.191162 411.440002 1399.674194 4372.77002 1399.758789 2945.800049 1400.205688 1471.310059 1401.853149 96.32 1403.678833 2950.73999 1405.816284 363.570007 1407.190063 81.349998 1408.197998 517.51001 1408.708984 1027.619995 1409.214966 2465.879883 1409.719849 1585.26001 1416.719971 413.01001 1417.214722 790.72998 1417.706299 8703.759766 1418.227905 3171.790039 1420.191895 663.830017 1421.687012 5375.359863 1426.2229 1480.22998 1426.730591 2495.199951 1427.228271 4929.390137 1427.736694 2250.570068 1434.732666 1279.439941 1435.228149 6695.97998 1435.701416 6934.450195 1436.692139 14619.330078 1441.705444 1299.290039 1443.230347 483.350006 1443.735718 4139.240234 1444.232056 5178.930176 1448.212891 112.709999 1451.699585 461.450012 1452.234375 4022.189941 1452.718384 1452.880005 1453.702026 24939.460938 1456.717041 8528.900391 1461.232056 624.099976 1461.76355 529.099976 1464.249512 811.539978 1464.725708 245.110001 1469.691406 1967.609985 1471.711548 56281.578125 1472.237915 396.829987 1473.240356 1314.400024 1474.725586 5908.279785 1481.222046 2415.419922 1481.746582 1228.780029 1487.70752 3819.899902 1489.234375 166.110001 1489.72168 600040.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007804 PEPMASS=697.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ajugol [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O INCHI=InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1 INCHIAUX=VELYAQRXBJLJAK-XKKWFBPMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007804 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007804 SCANS=108 77.037598 1758.430054 79.053001 4299.040039 81.032997 595.390015 81.068497 6942.240234 83.047699 3121.179932 85.027199 1867.910034 91.053001 4274.049805 93.069 5235.410156 95.084297 29949.810547 103.052597 2338.649902 105.068901 25523.679688 107.048103 7294.779785 107.084396 2462.199951 108.055801 5200.25 109.027 1213.209961 109.0634 7269.660156 111.042801 932.530029 122.069901 901.080017 123.0793 213939.9375 125.058601 25854.509766 125.094398 1496.530029 127.037498 5658.689941 127.074402 2911.600098 129.053497 1521.810059 133.063705 101056.046875 139.073898 1141.390015 145.048294 8803.990234 146.095306 2299.51001 147.079895 864.450012 151.074203 366690.5 159.079102 766.580017 161.059006 499.730011 163.059097 13804.200195 169.084595 273158.96875 173.043304 2779.26001 174.031494 232.130005 175.073593 1454.800049 185.095398 526.650024 187.074402 854.179993 187.095306 2504.699951 189.089996 601.97998 191.054092 2742.0 191.068604 1087.719971 193.083801 1900.819946 195.114899 918.409973 197.094696 1893.26001 199.075394 653.690002 201.043198 413.339996 201.090698 361.01001 205.084595 540.059998 209.132706 379.579987 211.095703 1034.469971 211.111603 470.75 213.089996 915.109985 215.105499 707.75 217.084396 1284.439941 217.102295 509.01001 223.109894 1140.030029 227.142105 497.119995 229.084702 1210.359985 229.119705 786.119995 231.1008 1635.76001 235.095703 1127.040039 237.073593 911.460022 237.126495 2009.349976 239.105301 304.269989 241.120605 1414.189941 243.100494 2089.719971 247.095001 2110.870117 249.111603 2232.540039 253.070908 402.829987 253.106094 797.119995 254.246399 2493.570068 255.085205 4684.209961 255.136505 3406.76001 257.116791 311.179993 259.09549 3049.899902 259.131195 1089.060059 261.111206 2806.02002 265.120087 2462.649902 267.122894 2084.669922 268.263702 245.039993 271.079498 2769.219971 273.095703 4167.540039 273.146912 3139.649902 277.105988 10317.830078 279.121887 613.97998 282.278015 33868.289062 283.132385 11638.240234 289.090912 3610.290039 291.157013 616.549988 295.116608 40147.890625 301.142609 13617.160156 313.127014 193425.703125 319.153015 27516.039062 323.114502 322.179993 325.112091 62581.480469 331.137512 316652.65625 335.09549 215.830002 337.163696 39127.769531 341.122803 1057.660034 343.122711 26633.080078 348.953003 175.5 349.148407 259967.453125 355.179901 3275.159912 359.134308 929.929993 361.134003 4905.870117 366.174713 21182.939453 367.177887 3232.97998 394.206512 7588.609863 409.176514 530.590027 422.237396 3153.689941 435.199188 237.039993 436.219604 1003.659973 439.160309 1230.02002 445.184692 4903.930176 448.255096 928.030029 450.3591 158.520004 453.209991 1315.800049 456.221985 985.669983 457.170013 7157.839844 463.196106 16696.519531 475.180603 22742.849609 480.224609 594.900024 481.206085 97010.0625 493.191315 15353.780273 499.21701 131091.625 511.201996 108937.65625 517.227722 241200.71875 529.212402 371914.375 535.238098 16629.449219 607.245483 366.070007 625.252197 1484.349976 630.418823 506.519989 643.260315 7812.959961 661.270996 8195.19043 679.281494 19052.970703 685.30603 3868.179932 696.966675 167.149994 697.291382 1553756.625 END IONS BEGIN IONS TITLE=CCMSLIB00010007805 PEPMASS=369.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aucubin [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O INCHI=InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2 INCHIAUX=RJWJHRPNHPHBRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007805 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007805 SCANS=109 77.037498 3467.959961 79.052696 1164.640015 91.0532 8947.969727 93.069 5982.160156 95.047997 396.429993 97.026901 582.099976 102.045998 509.600006 103.053101 15218.950195 105.032303 841.109985 105.068802 1579.079956 107.0476 2587.409912 109.027397 826.809998 115.052902 600.77002 117.069 811.780029 118.064003 404.350006 119.047997 8381.549805 121.063698 23140.089844 123.042297 2302.629883 127.038101 2338.379883 128.061401 645.700012 129.067993 1271.25 131.048096 221929.234375 133.063797 2736.350098 137.058105 824.190002 139.073502 646.26001 140.141296 500.829987 141.068497 1024.01001 145.048492 1035.5 145.062897 1216.390015 147.042892 4839.859863 149.058594 86011.09375 151.0737 1572.449951 152.061005 711.710022 153.0681 1126.599976 155.085007 1343.780029 157.063705 1539.390015 158.996704 705.47998 159.043396 709.859985 159.079193 746.330017 161.058899 1792.599976 163.0737 492.950012 165.054001 1014.190002 165.068893 2599.02002 167.069397 19900.119141 167.086304 1346.589966 169.100296 738.169983 171.080704 725.22998 173.042999 1713.930054 173.058395 1418.300049 174.967499 559.76001 175.073807 1020.909973 177.052994 409.920013 178.076996 1734.089966 179.084198 2480.48999 180.091202 1068.050049 181.063904 977.849976 181.099594 1210.130005 183.0793 1564.050049 185.0578 1086.339966 185.9599 1100.569946 187.074997 1381.040039 189.053207 2948.810059 190.076904 1521.160034 191.054306 1645.209961 191.0849 1577.859985 193.0625 207.679993 193.099197 1080.530029 194.072296 289.25 195.078705 905.599976 195.115997 2600.459961 197.094894 1146.920044 199.073807 704.48999 200.042603 1891.310059 201.090302 1041.160034 202.076797 641.960022 203.0513 3113.439941 203.068298 1506.439941 203.085205 1356.380005 205.100403 3905.659912 206.078506 276.910004 207.063507 2032.430054 207.079193 3291.419922 209.095093 1734.150024 211.073807 1153.699951 211.112106 500.790009 213.090195 275.070007 213.127304 706.22998 215.068802 782.140015 215.0849 724.630005 215.970596 1832.030029 216.979507 867.289978 217.102997 3900.320068 219.0168 1109.119995 219.078201 647.929993 221.095505 2111.01001 223.074005 541.030029 223.110596 7326.439941 225.089294 3142.459961 225.126404 343.130005 227.105804 499.350006 229.085403 2088.959961 233.095306 5466.0 233.981003 3960.199951 235.073807 1605.839966 235.110703 840.059998 237.089493 1083.22998 239.069397 432.309998 239.089203 587.369995 239.105896 1372.699951 241.120895 3788.429932 243.101807 200.770004 245.079895 1076.609985 247.095703 2619.129883 249.090698 2363.449951 251.105103 16086.25 253.085205 1681.189941 253.121307 761.659973 255.099899 677.710022 257.079987 1286.810059 261.089813 4117.490234 262.984985 1136.579956 265.105896 2600.469971 267.085114 4923.649902 269.116211 14170.070312 271.094788 677.179993 275.089996 7498.919922 275.992493 2444.75 279.037415 1225.650024 279.100403 24203.570312 281.009888 756.419983 283.074005 7821.549805 283.116913 1400.959961 283.575714 1840.380005 283.997314 748.01001 285.110504 704.219971 287.126709 1479.98999 287.991302 936.429993 291.060699 497.089996 291.083496 770.440002 291.139587 280.089996 293.101105 38690.429688 294.002197 1242.349976 297.111115 71104.851562 305.101105 572.799988 309.095703 2823.899902 311.111511 69699.84375 315.121796 21799.429688 319.116913 319.940002 321.096191 835.390015 323.11319 1186.589966 325.112396 1076.040039 329.122192 19272.189453 333.13089 308.600006 336.026794 453.299988 337.0354 1572.869995 337.127289 2290.02002 339.1073 3259.580078 341.028503 403.049988 346.148499 571.960022 347.021606 361.559998 347.130615 1078.5 349.069214 4193.439941 351.104004 2278.040039 352.140594 357.519989 353.140503 7964.069824 355.03241 578.549988 355.137299 1390.060059 358.115509 1996.25 358.618195 557.780029 363.035187 151.089996 364.023712 1671.310059 364.159302 11269.280273 365.030487 8350.790039 366.105103 28109.300781 366.606995 7808.919922 369.080292 4349.620117 END IONS BEGIN IONS TITLE=CCMSLIB00010007806 PEPMASS=781.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=(E)-aldosecologanin [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C(=C/CC2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)/C=O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O INCHI=InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16-,17?,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1 INCHIAUX=MWLKXILGJPSPKZ-SZKORSGBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007806 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007806 SCANS=110 109.027397 620.650024 177.053299 5221.370117 177.0905 279.850006 195.116302 601.650024 196.047607 284.839996 196.168198 434.179993 207.062698 1800.199951 209.078995 3184.790039 220.084106 1019.320007 229.235397 506.679993 249.006699 446.130005 258.080597 430.970001 268.102692 217.929993 271.279999 194.899994 280.260895 364.709991 282.278107 12029.089844 292.072906 211.830002 296.098785 409.880005 318.083405 5768.220215 318.585602 915.030029 319.012512 985.320007 323.056488 661.409973 324.088898 393.48999 331.118408 1406.469971 331.154114 806.820007 338.109192 252.789993 342.143188 2521.820068 347.005493 1078.150024 355.071411 1249.290039 359.143494 4154.899902 361.163208 5432.629883 365.193298 269.799988 366.002502 390.450012 367.011108 1761.51001 373.036102 918.97998 374.164398 284.549988 375.180908 691.440002 377.121887 294.450012 378.024902 666.080017 379.137604 764.219971 387.017792 444.470001 389.119995 949.799988 391.231689 225.300003 393.095215 1569.109985 398.028992 1164.420044 399.106506 4560.939941 399.612091 1537.640015 401.03009 525.039978 403.069092 1169.439941 406.215088 282.170013 407.104614 1334.150024 413.159302 1620.420044 418.035309 245.5 421.150085 8292.099609 425.121704 2296.070068 425.214111 2147.429932 428.10379 402.850006 428.135986 169.830002 431.134094 2410.01001 431.170502 3217.610107 436.044586 3502.22998 438.173187 583.549988 439.048798 229.279999 439.137512 592.890015 442.070587 344.140015 448.223602 516.119995 449.179504 2261.580078 450.061798 959.570007 451.159698 3599.719971 453.17569 14982.019531 458.059601 134.649994 460.170593 352.0 461.054108 357.089996 465.047485 1570.130005 469.076904 649.059998 470.063812 648.0 473.182404 1186.869995 475.157898 4703.700195 488.0755 4629.910156 489.230011 766.280029 491.190796 605.820007 492.238007 2838.800049 503.065399 438.350006 504.185486 137.539993 505.205292 2623.76001 506.0849 220.899994 507.148804 2506.060059 507.221588 451.420013 517.079224 235.850006 517.129883 1999.380005 517.204285 1300.400024 521.206604 951.710022 528.183594 492.390015 530.086914 965.26001 533.123413 826.940002 534.206604 2763.409912 535.0896 2325.840088 539.227173 617.23999 541.204224 261.01001 546.200073 1175.72998 548.098328 540.599976 549.15802 15980.580078 560.213806 625.539978 562.075989 939.169983 563.084717 1973.709961 567.29541 279.470001 569.218506 495.940002 570.312195 181.119995 573.325806 2433.98999 578.230103 1430.98999 581.094604 9095.209961 581.668579 533.440002 583.204529 5696.649902 583.329773 169.580002 584.094299 309.670013 587.172729 2939.959961 589.309326 746.299988 589.810486 461.089996 592.2052 436.429993 593.187195 3871.830078 593.223572 1524.530029 600.094299 626.549988 605.1828 1520.959961 611.239075 2307.97998 613.212402 21715.109375 615.227905 16003.929688 616.1875 945.710022 616.689575 582.039978 618.101501 851.609985 619.198303 23007.509766 621.178589 2655.27002 629.238708 286.119995 632.119812 1805.849976 634.135498 1110.089966 635.16449 4465.399902 636.138977 625.299988 637.212708 2909.340088 650.13031 8124.470215 651.136414 22471.179688 655.137573 1537.27002 655.276001 606.27002 662.195007 915.710022 676.22699 439.790009 681.205627 649.669983 681.704895 328.75 685.28717 1014.340027 688.143372 247.619995 690.238586 1912.650024 692.141907 2082.040039 697.217102 7337.029785 697.717529 3536.810059 705.711792 579.75 708.248596 1921.209961 720.166077 166.460007 721.236023 3084.209961 735.247986 1134.949951 745.25592 6673.419922 749.231384 851.659973 752.991882 105.0 755.274475 892.630005 765.278625 7729.649902 766.18689 125.25 767.465393 216.800003 770.253113 7504.0 770.754822 5960.810059 773.287781 2669.22998 775.265808 46809.5 776.294312 167173.328125 778.243286 57388.960938 778.744202 56177.410156 781.25238 3428387.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007807 PEPMASS=725.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=catalpol [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O INCHI=InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 INCHIAUX=LHDWRKICQLTVDL-PZYDOOQISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007807 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007807 SCANS=111 77.0373 713.900024 79.052597 1966.680054 81.032501 1415.880005 81.068497 3591.449951 85.027496 1097.439941 91.053001 10524.30957 95.048103 4966.290039 97.027298 3739.719971 107.047897 4504.959961 109.027298 717.419983 109.063698 9823.30957 111.043404 1310.01001 119.047997 29938.029297 121.027603 2117.949951 121.063499 746.679993 123.0429 35117.519531 125.057999 533.840027 127.038101 2334.649902 131.048294 1477.890015 134.0354 934.47998 135.042999 7431.799805 137.058502 39550.628906 139.037994 2624.300049 140.142899 540.710022 145.048599 3929.669922 147.043106 35354.839844 149.058197 2113.76001 153.053604 4064.620117 155.069305 766.969971 157.063904 278.029999 159.043198 310.5 161.058701 1385.859985 163.037796 2228.060059 163.059296 2734.280029 165.053406 219139.609375 171.079407 361.170013 173.042694 959.820007 175.038895 297.670013 177.053894 463.890015 181.048798 1787.199951 183.064102 120297.710938 187.073807 637.23999 189.053802 2791.590088 193.048096 925.840027 195.064407 722.880005 199.074295 812.159973 201.074707 23054.980469 207.064606 2112.780029 209.094803 719.0 211.060501 1075.819946 211.074493 394.350006 215.069794 820.210022 217.0849 721.559998 223.058594 374.98999 223.074707 284.660004 225.075394 885.039978 227.068298 1074.369995 227.104904 272.209991 229.085907 632.710022 231.064301 841.210022 233.078705 542.119995 233.981094 988.049988 235.074097 195.100006 237.089203 2203.429932 242.1017 596.559998 243.062897 697.469971 245.080093 3825.810059 248.244797 250.570007 249.074997 1241.170044 253.084198 574.460022 255.064102 653.669983 255.101196 1330.900024 259.078705 439.380005 261.075897 1667.160034 263.090393 2481.610107 265.084808 2034.550049 265.984711 331.25 267.085297 296506.59375 271.077911 440.130005 273.0755 2791.419922 273.109802 349.929993 275.089691 428.070007 279.087402 5532.25 280.262787 298.25 281.101013 1939.98999 283.094788 4829.419922 285.095703 16491.990234 286.100006 2451.860107 287.09079 6851.680176 287.990692 630.780029 291.078186 25258.890625 292.089508 2482.47998 293.078888 2136.209961 297.096405 1828.630005 299.0578 2218.610107 301.105804 4839.430176 303.083801 237.25 305.101501 16821.060547 309.095886 121129.40625 317.10199 854.059998 319.115692 2611.0 321.094208 283.459991 323.113007 276.799988 325.112396 9803.160156 327.106598 95779.921875 330.104492 5254.990234 337.092194 691.580017 345.11731 205478.546875 355.1026 1079.910034 363.127899 13709.879883 365.122314 96069.828125 373.113098 370.220001 378.023804 13864.049805 380.15451 41927.609375 383.133209 14489.290039 389.121307 1212.589966 390.086914 9671.719727 396.036713 532.75 399.126099 447.059998 401.140198 417.399994 405.121399 308.339996 407.133698 567.26001 408.186707 3838.469971 411.127197 896.51001 413.122498 907.76001 415.050995 1334.26001 417.136993 1842.469971 425.214905 1922.72998 427.1362 704.669983 429.138794 46931.46875 435.126709 735.150024 436.216492 2149.189941 437.123993 707.049988 445.150909 633.47998 447.149597 3351.320068 449.144012 17423.480469 453.138794 9931.040039 462.232208 207.75 463.160004 682.109985 467.154602 62278.0 470.203003 307.299988 471.149994 34859.648438 481.171204 628.679993 485.165894 314.890015 489.160187 20022.160156 491.154999 61279.980469 494.1651 491.600006 505.139008 247.490005 507.171295 10877.089844 509.165314 106524.476562 512.173218 462.899994 525.181702 14040.639648 527.176208 58262.230469 530.184326 429.440002 543.191406 4035.780029 545.187073 23496.320312 547.160217 1261.050049 555.172607 10898.509766 555.673584 5069.879883 560.079529 219.699997 563.161621 60524.320312 563.201721 10824.679688 563.662781 29102.949219 567.162903 829.690002 570.151611 2337.149902 570.651306 1883.329956 571.147583 52239.789062 571.649109 25540.349609 575.146606 426.690002 578.093384 12170.820312 593.18811 457.640015 611.196411 2069.73999 612.133423 709.950012 616.111511 3728.25 617.188477 1351.349976 629.208191 4820.279785 635.197571 4405.089844 644.405518 236.360001 647.218201 708.890015 653.208984 12913.950195 658.119507 880.859985 671.218201 19795.169922 689.229492 15497.900391 707.240723 16540.660156 711.270691 528.679993 724.267883 396.630005 725.250488 619164.8125 END IONS BEGIN IONS TITLE=CCMSLIB00010007808 PEPMASS=419.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=dimethylsecologanoside [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC(=O)C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C INCHI=InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1 INCHIAUX=MPCHHOVJEMEKKG-VPNMNMBESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007808 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007808 SCANS=112 77.0373 26976.310547 79.052902 7381.77002 81.068497 1073.219971 85.027298 377.660004 91.053101 15565.120117 94.040199 4985.97998 95.012398 1914.469971 95.047997 47627.671875 105.032402 14797.519531 108.079597 592.559998 109.063698 10881.740234 117.054001 1093.219971 118.064003 1668.069946 119.047798 17989.810547 121.027199 14998.240234 122.034698 9279.150391 123.006401 4340.240234 123.0429 27804.589844 127.0373 943.640015 133.027298 22559.669922 135.042801 11539.790039 137.058594 48382.671875 141.017303 1567.01001 147.042999 30907.630859 149.022293 17188.880859 151.037796 373463.28125 155.033096 5769.950195 163.038193 10952.549805 165.032196 10254.410156 165.053406 2421660.75 165.170593 18042.439453 169.048096 729.039978 175.037903 29040.089844 179.069107 7130.870117 181.047806 1524.349976 183.063904 21381.460938 187.059097 6695.069824 193.048203 160879.84375 197.079803 3076.070068 207.063904 193114.78125 225.0056 904.919983 225.049805 5233.259766 225.074402 846461.75 225.2108 536.409973 239.065399 4358.430176 239.090103 986306.0625 239.231094 636.830017 241.106003 30123.419922 257.073395 7875.680176 257.100708 2274200.25 257.247894 17787.859375 274.136505 206.039993 295.079712 1942.170044 309.096313 3802.419922 327.106201 378.809998 351.106812 1780.810059 355.101196 1105.180054 369.117004 10653.490234 383.132996 6120.620117 387.127686 22469.089844 401.143311 28978.830078 418.864685 413.690002 419.113312 8699.200195 419.154114 4200136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007809 PEPMASS=201.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=epialyxialactone [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1C(CC2C1COC(=O)C2CO)O INCHI=InChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3 INCHIAUX=DYRWCEDTDIXFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007809 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007809 SCANS=113 77.037399 8220.570312 79.052902 7540.259766 81.068497 2011.26001 91.053101 35316.859375 93.068703 29047.539062 95.084198 6335.799805 103.052803 2332.469971 104.060997 596.26001 105.068604 14402.219727 107.047997 1146.150024 107.084396 23964.5 109.063698 3280.959961 109.099998 10356.240234 111.0793 12549.919922 115.052902 4731.169922 117.068703 12176.30957 119.084396 56252.539062 121.099998 35367.839844 123.079002 3611.26001 125.094902 1409.98999 128.060196 751.76001 129.067902 1476.23999 131.048203 1190.469971 132.055298 956.25 135.079193 106997.976562 137.094803 11725.80957 139.0056 1106.300049 147.0793 28130.160156 153.089706 115739.421875 165.089798 34661.5 177.059601 375.570007 183.100296 6655.330078 189.082703 549.919983 191.036301 794.049988 196.072998 467.279999 198.089401 318.73999 END IONS BEGIN IONS TITLE=CCMSLIB00010007810 PEPMASS=389.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=epivogeloside [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1CC2C(C(OC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O)C=C INCHI=InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3 INCHIAUX=RAYZRCGMIDUTKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007810 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007810 SCANS=114 77.0373 19776.619141 79.053101 7443.060059 81.032204 5581.120117 81.068703 819.799988 85.0271 533.159973 91.052902 10362.030273 93.068703 6984.5 95.047897 60524.160156 97.027199 3893.590088 103.053101 20841.029297 105.032402 3717.959961 105.068604 3726.550049 107.047997 206957.046875 109.027298 215390.65625 109.063797 9148.820312 111.042801 1819.180054 118.064102 1249.550049 119.046997 395.769989 121.027496 1627.180054 121.063698 61437.160156 123.0429 39261.320312 125.022202 32791.730469 125.058403 13875.009766 127.037598 3028.040039 131.048004 31341.880859 133.027298 6932.640137 133.063599 3550.620117 135.042801 14829.549805 137.058395 7457.600098 139.037598 17093.089844 139.074203 9101.099609 141.053497 2228.449951 147.042892 2991.02002 149.0224 5416.950195 149.058502 225092.25 151.018494 4560.310059 151.037796 985618.8125 151.149002 1071.449951 153.052994 55587.191406 157.048294 3960.25 159.042801 37555.101562 163.074005 4331.540039 165.053299 500895.5625 165.089996 1437.869995 167.0327 2670.5 167.068802 69496.546875 169.048294 20367.140625 170.088898 673.97998 171.147995 893.76001 177.0327 3037.340088 177.053299 848392.375 181.048401 4938.149902 181.0849 6712.640137 183.063995 3394.929932 191.068893 9706.070312 195.042404 4014.409912 195.063904 938994.3125 195.190308 188.949997 209.079498 530415.75 227.066498 2336.610107 227.090195 990320.125 269.1008 3505.02002 279.092194 4051.600098 303.085907 2423.600098 313.090607 4135.830078 331.103394 505.309998 339.106689 20671.599609 357.117188 130402.382812 371.132385 5215.299805 389.106903 7708.299805 389.143097 3216159.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007811 PEPMASS=387.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=harpagide [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O INCHI=InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14+,15-/m1/s1 INCHIAUX=XUWSHXDEJOOIND-ZATIHQEFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007811 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007811 SCANS=115 77.0373 2682.969971 79.053299 1088.709961 81.032303 7051.899902 91.053299 5164.97998 93.069199 7814.350098 95.047897 685.059998 97.027298 358.679993 97.063797 1551.630005 103.053299 1681.859985 107.048401 3980.090088 109.027702 5230.890137 111.080299 470.390015 121.063904 40763.511719 123.043098 813.539978 125.058701 5124.290039 127.0382 1578.630005 131.047897 3191.409912 133.063705 1201.72998 137.058395 1523.76001 139.074905 6524.140137 145.048401 1498.439941 146.059097 506.200012 147.042496 908.580017 149.058899 169933.03125 151.074203 1719.420044 161.058395 555.109985 163.059097 1570.869995 165.053604 1263.189941 167.069397 420456.6875 173.043793 1840.26001 175.074295 855.969971 180.101105 1479.310059 182.079498 353.709991 185.080002 26368.699219 189.052505 6894.990234 191.070602 890.02002 203.052094 5409.459961 203.071198 968.359985 206.080597 298.059998 207.062302 14066.129883 209.082199 401.040009 215.069702 658.429993 217.104599 806.210022 221.079895 347.019989 225.072906 2016.329956 227.105392 177.570007 229.085205 1555.849976 233.081299 1488.189941 235.095993 453.480011 236.087601 250.979996 237.089401 463.799988 238.106598 1336.119995 241.121796 363.23999 242.119202 314.640015 245.080795 842.919983 247.095795 2430.110107 250.121399 490.380005 251.106598 1028.400024 255.1008 435.25 257.080688 1252.98999 257.1008 707.559998 258.148712 570.97998 263.090088 382.609985 265.10791 562.650024 266.138 572.830017 268.132202 1815.219971 269.099609 4574.470215 269.118713 1683.920044 275.0914 2754.73999 276.145386 181.520004 278.116699 313.940002 279.095001 2690.110107 280.001587 567.559998 280.26181 458.480011 283.116791 1302.170044 285.080109 1279.420044 286.142487 989.76001 287.126801 1899.48999 289.091095 465.420013 292.080597 480.809998 293.10199 10912.379883 294.085297 2105.0 294.585999 393.980011 295.144196 3376.149902 296.128601 3391.600098 297.112091 5448.009766 300.122406 2445.530029 302.1362 681.809998 310.127899 2659.47998 310.145599 2919.280029 311.112 124296.367188 314.138489 18867.460938 315.122589 13210.849609 325.112915 12220.55957 328.1539 3835.669922 329.122803 235216.484375 330.126495 38312.53125 332.1492 3330.030029 333.133301 16884.800781 339.105499 598.150024 343.124298 748.909973 344.151398 1155.319946 346.164612 23071.75 347.133698 37229.511719 351.144012 8019.75 360.144287 693.159973 362.158997 1950.790039 365.144196 11093.070312 367.100494 1681.189941 369.114502 6663.02002 369.154114 2164.300049 371.152802 8242.530273 376.127991 1863.5 376.631012 921.859985 378.191803 1179.599976 382.17099 42173.808594 383.042114 5868.080078 384.116608 35783.960938 384.6185 8538.400391 386.04541 1171.76001 387.092194 7036.330078 387.126007 2384302.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007812 PEPMASS=813.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=8-O-acetylharpagide [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C INCHI=InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1 INCHIAUX=CAFTUQNGDROXEZ-XBDCZORHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007812 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007812 SCANS=116 77.037201 10092.55957 79.053001 1808.689941 81.032204 1000.140015 85.027 918.349976 91.053101 28066.019531 93.068802 44741.289062 95.084503 1119.099976 97.0271 408.0 103.053001 3729.399902 105.068604 814.690002 107.047997 5125.910156 109.0634 586.609985 111.079002 1252.030029 118.064003 1868.040039 119.0485 440.049988 121.063797 124538.210938 123.043297 921.909973 123.078903 1040.839966 127.037804 2903.840088 131.048294 12705.849609 133.0634 1428.109985 134.035095 1159.420044 137.058395 3930.219971 139.074402 16105.94043 145.048599 5589.259766 145.064102 680.210022 147.042801 1828.910034 149.038895 4030.47998 149.058502 876643.75 149.169495 3255.469971 151.074997 1828.900024 161.058594 750.330017 163.059006 9886.25 165.069595 792.609985 167.045898 5193.180176 167.069 1577103.375 167.187393 16192.730469 173.042999 1958.5 173.059692 1446.050049 175.073898 631.719971 177.052795 733.219971 183.078903 348.700012 187.074997 1027.859985 191.053299 2141.530029 191.069397 3933.939941 195.063904 1189.23999 195.115402 1288.619995 199.074295 251.25 201.089996 933.380005 205.083496 295.540009 208.089706 382.440002 209.079605 90853.992188 213.125793 646.549988 215.070007 435.390015 217.085098 905.059998 223.110794 4732.640137 227.090698 7357.080078 233.080002 1948.199951 241.121399 2638.110107 245.079605 1050.439941 245.100601 1745.800049 247.095505 2698.560059 251.105698 9139.339844 257.080902 1519.380005 265.106812 1985.439941 267.098511 639.299988 269.116699 13243.990234 271.081207 899.830017 275.090698 3976.909912 279.098999 11047.200195 283.116791 2341.459961 285.111511 3253.830078 287.126312 1826.609985 289.0914 2288.679932 291.083496 293.170013 293.101196 38336.570312 297.111206 38250.429688 301.127411 815.22998 303.122192 6447.02002 306.58551 595.320007 307.100098 383.640015 311.111389 325902.21875 315.121704 24631.439453 325.111908 66139.773438 329.088501 6498.669922 329.122101 1862252.625 329.287689 3306.360107 334.1362 420.369995 339.108002 2017.400024 343.122711 9697.959961 347.133209 1540.060059 357.131805 10257.509766 361.132904 1854.410034 371.123688 26425.720703 375.143097 41166.71875 389.143402 21985.619141 393.153992 15554.75 407.154205 79615.296875 414.164215 1509.359985 417.153687 1215.589966 423.145203 582.609985 424.180786 75679.171875 429.098206 6086.97998 429.136108 1639559.375 429.1362 1400132.875 431.141998 44498.558594 431.142212 38256.578125 435.164703 10657.25 437.144806 738.080017 438.199188 646.570007 441.153503 7480.899902 445.1091 15605.240234 445.109406 19404.050781 447.109711 1742.449951 447.164307 884.869995 449.181396 623.679993 452.212494 20202.820312 453.176605 3476.219971 455.154785 16757.679688 459.164795 44982.988281 465.175903 1015.469971 473.165009 145700.03125 478.179108 17792.449219 480.243591 8981.419922 491.175507 191640.59375 494.222687 1710.170044 496.190399 904.25 501.17569 1531.069946 506.26059 3445.48999 509.195587 2742.830078 514.22821 2786.919922 519.185974 44814.800781 527.212891 2350.860107 533.186279 3872.699951 537.196289 718356.4375 551.197693 17550.470703 554.843201 116.629997 555.207092 542488.5625 569.208313 42088.96875 573.221985 717.700012 577.18811 953.369995 579.206421 4197.72998 587.218872 91277.929688 597.217773 56846.191406 603.210388 516.900024 615.228699 273798.90625 621.213196 11200.099609 632.255188 1194.670044 633.241882 3397.209961 634.684998 141.369995 636.686523 3529.790039 639.231506 8271.769531 651.250793 3227.370117 657.244629 1418.810059 660.28949 402.769989 678.175781 203.229996 681.240479 4452.399902 685.250793 1781.930054 688.315308 311.089996 699.250122 44567.988281 704.264221 720.929993 717.261292 54087.511719 727.260986 249.330002 731.259705 541.609985 735.272583 10970.129883 741.261108 521.76001 745.270996 4971.049805 749.274597 370.679993 753.282227 2155.679932 757.251892 372.940002 759.271729 8124.990234 763.281494 37597.410156 777.282593 31309.740234 795.292725 225123.609375 805.294922 1413.400024 812.31781 3436.290039 813.303284 1898802.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007813 PEPMASS=749.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=geniposidic acid [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO INCHI=InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 INCHIAUX=ZJDOESGVOWAULF-OGJQONSISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007813 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007813 SCANS=117 77.037399 4554.0 79.053299 846.369995 81.069298 610.059998 85.027199 601.849976 91.052902 9308.259766 93.068604 4527.450195 103.052902 6122.740234 105.068497 4471.399902 107.047699 466.920013 120.079803 1445.619995 121.0634 60695.398438 127.037498 911.039978 131.047806 5943.910156 133.064194 2149.850098 145.048096 2677.159912 147.043304 2793.790039 149.058304 326591.40625 159.042694 18195.400391 161.057693 472.73999 163.058807 3068.600098 167.068802 34037.109375 173.077393 367.980011 175.037704 3504.27002 177.053101 249740.859375 191.067795 806.72998 193.048706 1140.619995 195.039795 992.580017 195.063705 251636.953125 211.0578 742.450012 213.074402 87045.929688 217.046494 12372.570312 271.079193 281.079987 285.07489 531.130005 287.992004 592.200012 288.064392 323.850006 289.090698 878.119995 303.085205 1118.719971 321.095215 6993.350098 325.111786 16835.300781 337.090515 275.0 339.105896 27508.570312 343.123108 330.970001 355.102203 326.839996 357.116608 39295.339844 371.111694 1621.01001 373.113312 571.219971 375.127411 195535.0 376.02829 180.110001 378.023285 6023.089844 381.135712 4319.819824 384.050293 1548.079956 385.094391 233.580002 389.122009 1953.660034 392.1539 11170.75 393.296295 512.26001 394.100098 3002.350098 394.601288 1001.890015 397.109009 1137286.125 399.114502 27602.179688 407.133301 1603.949951 413.0784 11037.589844 413.106415 1923.069946 415.085114 281.059998 420.185791 2638.600098 425.144104 2106.01001 425.214294 1254.140015 426.043793 860.929993 427.121307 667.650024 448.216888 1030.930054 474.235687 423.660004 475.12561 1407.859985 475.627014 440.480011 478.054199 949.640015 482.200409 302.869995 483.148285 850.539978 484.135101 386.190002 500.136505 405.769989 500.636108 286.0 501.15979 2865.300049 519.117126 1724.150024 519.17041 9060.620117 533.166626 971.390015 537.180481 70476.796875 549.159485 215.009995 551.175171 1719.849976 555.192627 1569.689941 559.162415 3502.5 567.173584 424.940002 569.185303 10563.509766 581.160706 5059.529785 581.66217 2440.73999 585.180115 299.100006 587.196594 35775.761719 588.095703 186.330002 590.092285 5386.950195 607.131714 3051.139893 623.103882 155.419998 625.144226 5873.549805 630.129028 163.210007 638.11499 126.540001 640.108582 3504.600098 662.187073 195.949997 699.233521 257.859985 713.232788 286.320007 729.230896 125.0 731.239807 1356.060059 747.236023 1945.25 749.24939 811211.625 END IONS BEGIN IONS TITLE=CCMSLIB00010007814 PEPMASS=777.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=geniposide [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1 INCHIAUX=IBFYXTRXDNAPMM-BVTMAQQCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007814 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007814 SCANS=118 77.0373 9583.580078 79.0532 2823.850098 81.068604 1550.599976 85.026802 969.530029 91.053101 21190.490234 93.068703 9118.450195 102.044899 469.399994 103.053101 16588.300781 105.068802 6828.069824 107.048203 2069.5 115.052101 762.900024 118.064201 775.48999 119.0476 1252.689941 119.083702 867.159973 120.079498 2995.02002 121.063599 103065.023438 127.037598 1599.349976 131.048096 27983.009766 133.0634 4201.990234 135.0793 1219.76001 145.048401 6550.160156 147.042496 7459.580078 149.058395 620981.8125 149.169006 951.369995 153.089905 3527.77002 158.034805 937.780029 159.042801 72160.90625 161.059402 1005.26001 162.090302 701.460022 163.059097 7334.459961 163.074493 9569.480469 167.069305 1162.380005 173.058395 565.890015 175.037796 1344.089966 177.033798 1767.5 177.053299 532934.75 181.046707 713.090027 181.084702 143842.3125 185.041397 335.880005 189.053101 3176.179932 191.069 299211.0 195.064301 8364.089844 203.051407 3777.879883 209.057999 3168.280029 209.079498 773841.8125 209.210495 340.950012 217.046997 10479.80957 227.090302 395540.9375 231.061005 1071.130005 232.0354 319.190002 233.079605 1297.400024 249.072205 3061.560059 251.090698 319.630005 257.079407 368.790009 271.080902 701.26001 275.090088 221.389999 279.092804 1706.140015 285.075104 498.820007 287.090607 412.320007 289.090607 2326.590088 296.09021 261.200012 299.09021 184.699997 303.085205 1109.01001 307.102386 299.790009 317.102203 1403.930054 318.240204 216.179993 321.09549 12265.910156 325.112 42863.488281 327.089813 297.359985 335.111694 3628.709961 339.1073 5886.350098 343.123108 2638.169922 349.091309 1076.069946 351.103485 558.539978 353.122192 28112.439453 357.116486 1935.959961 367.118896 661.51001 371.132812 89743.953125 379.098389 1380.150024 385.126801 619.119995 389.143585 246247.859375 393.294708 379.399994 395.151794 4691.939941 396.152893 916.700012 399.143494 693.789978 400.126801 1129.790039 400.627411 366.450012 406.170288 16475.669922 408.115814 18648.050781 408.115997 23295.220703 408.617493 6816.75 408.617798 8670.129883 411.089508 6832.709961 411.125397 2189026.0 411.310791 779.140015 416.104401 184.009995 417.15451 1937.609985 431.159607 191.410004 434.200989 5601.430176 435.165314 3332.350098 453.175293 9808.530273 457.090607 307.920013 462.233185 2378.189941 476.209686 466.25 477.229797 561.460022 483.148804 730.289978 488.250092 629.710022 496.217804 679.450012 497.165802 527.919983 501.158997 1405.819946 515.176575 3668.370117 519.168579 375.920013 529.169312 280.220001 533.186523 25915.460938 547.18158 387.920013 551.197021 151742.6875 557.185791 281.26001 561.197205 856.76001 565.1922 161.940002 568.222107 171.240005 569.208496 9003.019531 579.20813 2588.959961 594.19519 3923.639893 594.698181 2627.919922 595.198975 1268.900024 597.218384 32174.039062 602.112976 318.0 602.184692 32668.580078 602.68573 15366.900391 609.172302 231.589996 609.674011 368.600006 610.171387 10646.200195 610.673401 5487.689941 615.228699 91203.453125 623.128601 199.570007 639.188477 557.179993 651.153809 363.549988 653.176025 254.240005 713.250671 622.309998 741.259094 556.5 759.271301 1679.800049 776.915588 196.389999 777.22229 6246.080078 777.281677 2027072.375 END IONS BEGIN IONS TITLE=CCMSLIB00010007815 PEPMASS=389.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=7-dehydrologanin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC INCHI=InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,10-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,10+,11+,12+,13-,14+,16-,17-/m0/s1 INCHIAUX=LPOVXLVQNSEZGE-PMRPVAAPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007815 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007815 SCANS=119 77.0373 10494.360352 79.052902 1790.439941 91.053101 18404.089844 93.068703 7105.5 95.011902 568.140015 95.048599 693.630005 97.063599 2540.320068 103.0532 17277.630859 105.068901 3527.75 107.047897 5870.279785 109.063599 4516.580078 111.043297 493.630005 119.048302 492.299988 121.063698 49251.960938 123.043602 760.599976 123.0793 7536.470215 125.022797 1901.290039 125.058899 4973.680176 127.037498 622.880005 131.048096 10758.160156 133.026398 530.780029 133.063599 2578.689941 134.034897 4023.98999 135.042999 8265.269531 137.058701 1787.390015 139.037903 19307.230469 145.049393 401.25 147.042999 4385.390137 148.050003 1272.25 148.074005 268.790009 149.058502 275570.1875 151.037704 2502.100098 151.074097 15232.839844 153.053497 45286.230469 159.043106 12443.669922 163.074203 1886.719971 165.053894 9335.740234 167.031403 421.209991 167.069107 30745.550781 175.037903 3358.620117 177.032593 3263.52002 177.053299 704630.9375 177.172897 282.48999 181.084595 14297.69043 183.064194 2894.090088 190.084595 1254.829956 191.069199 13926.669922 193.048904 1148.930054 195.038895 4134.629883 195.063904 1626090.75 195.191406 11179.400391 209.079697 75798.953125 211.059296 4208.790039 225.074707 25008.480469 227.090302 347041.0 239.091202 619.369995 243.085602 2190.330078 244.089493 200.410004 257.101013 6130.720215 273.093109 994.130005 275.110687 1217.439941 279.091309 1392.089966 282.278198 10397.849609 295.073608 464.670013 297.093414 2936.330078 304.260101 290.619995 311.111908 146.449997 321.096008 2582.929932 325.112793 1249.73999 339.106995 12050.150391 353.123413 2173.47998 357.116791 4324.600098 371.131592 4489.839844 371.167999 957.969971 END IONS BEGIN IONS TITLE=CCMSLIB00010007816 PEPMASS=413.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=loganin [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 INCHIAUX=AMBQHHVBBHTQBF-UOUCRYGSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007816 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007816 SCANS=120 77.0373 4035.129883 79.052902 7559.470215 81.068703 15888.679688 91.053101 8442.160156 93.068703 3266.439941 94.040199 1782.550049 95.084396 7134.689941 97.027802 580.299988 103.037903 1430.719971 103.052902 4670.379883 105.068703 30551.820312 107.048103 4290.27002 107.084297 760.130005 108.055801 2046.109985 108.0793 263.730011 109.063698 72574.546875 115.053001 3865.129883 117.068398 524.460022 119.032799 3012.699951 121.063698 4329.339844 123.0793 20848.460938 127.038597 673.960022 131.047897 1823.939941 132.055893 1008.76001 133.063599 42240.351562 135.042892 791.619995 135.079498 3392.129883 137.058594 22194.839844 145.049103 411.679993 147.078903 727.280029 149.058395 3886.209961 151.074203 106023.546875 153.089798 1810.530029 159.042496 1889.77002 161.058594 48731.988281 163.074493 461.880005 165.089905 5552.589844 167.069107 2739.340088 167.105194 1332.680054 175.074707 1083.109985 177.053497 2702.439941 179.049194 2288.159912 179.069 574610.0 181.085297 2648.469971 183.099594 665.539978 185.040405 208.940002 191.069199 11345.280273 193.084793 36546.75 195.063507 1639.920044 197.079605 149616.015625 209.079697 8991.299805 211.095398 130386.570312 215.054504 1119.839966 219.061707 5952.209961 229.078705 6021.5 229.105804 1530553.0 229.243607 8871.919922 241.067902 651.320007 251.087997 6242.640137 253.107605 622.109985 257.079987 283.73999 259.0802 779.73999 259.095306 632.960022 263.090302 504.480011 275.091797 793.429993 277.104706 944.47998 279.092712 1694.859985 285.093597 1855.380005 287.089691 1039.26001 295.117188 2184.179932 305.100189 6559.620117 311.126312 861.849976 319.117401 574.450012 319.170807 1382.849976 321.0961 4541.22998 323.112 22712.820312 329.136902 653.119995 337.126587 2645.120117 339.106689 18825.839844 341.122101 151581.546875 344.132202 282.309998 355.137604 10675.669922 359.133209 17286.470703 371.148804 921.950012 371.2258 391.339996 373.148407 228796.421875 389.159088 4413.129883 391.122986 2392.830078 391.159393 654850.625 393.208405 6288.899902 394.167786 1798.650024 395.130402 3763.23999 396.166992 352.480011 397.167389 3769.879883 401.195099 178.929993 402.644714 188.169998 407.169708 16268.679688 408.185211 87730.359375 410.131897 23068.960938 413.104401 6199.339844 413.141113 1907215.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007817 PEPMASS=413.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=monotropein [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O INCHI=InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) INCHIAUX=HPWWQPXTUDMRBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007817 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007817 SCANS=121 91.053101 13328.459961 95.048203 604.659973 103.053398 721.390015 119.048203 15450.129883 121.063499 509.190002 123.042999 1917.420044 129.032104 451.850006 131.048401 2854.0 145.026993 325.209991 145.048492 835.080017 147.042892 57209.460938 149.058701 3936.5 151.0383 735.150024 163.037796 4583.910156 163.058807 369.950012 165.053406 6307.649902 172.096405 291.660004 173.078796 449.799988 175.037796 192315.125 191.0327 638.469971 193.048294 87058.328125 195.062897 3429.129883 201.0065 383.040009 203.051605 1025.180054 207.063004 722.679993 211.059097 42472.941406 213.075104 1498.319946 215.033401 1023.859985 215.9702 274.230011 233.041107 4886.25 251.051193 2114.929932 265.085693 385.540009 266.255188 382.160004 266.9953 383.679993 275.069794 333.109985 277.0867 532.900024 277.98761 249.199997 279.090302 575.659973 291.085388 4720.720215 295.095612 606.48999 301.070404 475.970001 303.065491 439.459991 305.981506 1868.75 309.09671 690.340027 311.059387 854.72998 311.088989 300.399994 313.106598 264.660004 319.080505 2089.570068 320.063812 2639.97998 320.564606 596.340027 321.075012 2043.859985 323.0896 712.849976 325.112 1183.459961 337.035492 210.050003 337.0914 21865.320312 341.101501 940.02002 349.06311 2502.669922 355.068787 559.349976 355.101715 21634.300781 359.111115 333.76001 365.031494 2979.840088 367.081085 5802.669922 369.114197 1244.0 373.112488 33585.0 379.059906 977.289978 385.091187 12742.089844 390.137787 360.950012 391.0112 386.549988 393.140015 322.950012 395.094391 2326.840088 397.070709 1167.349976 397.132294 2614.649902 401.09021 969.330017 401.590698 247.770004 403.101715 8425.080078 404.018097 429.579987 406.020386 582.400024 408.013489 16696.400391 408.149414 13934.269531 410.09549 4244.140137 410.596802 1737.859985 412.024506 340.26001 413.104889 603504.375 END IONS BEGIN IONS TITLE=CCMSLIB00010007818 PEPMASS=457.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=secologanin dimethyl acetal [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC INCHI=InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3 INCHIAUX=HUVIXLWRQSMCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007818 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007818 SCANS=122 119.047699 2232.830078 133.100296 674.549988 147.042892 1759.579956 167.030899 2592.01001 175.038101 1398.680054 191.142899 466.089996 205.046295 6451.189941 207.064301 7764.220215 225.072296 64841.820312 253.225601 432.089996 255.082901 10800.05957 260.081512 260.790009 263.088501 9098.879883 263.9711 306.609985 266.256104 421.660004 273.165588 573.880005 276.091888 217.029999 277.104095 1196.290039 281.099915 768.789978 284.293488 2420.120117 289.10849 347.690002 294.1008 216.639999 295.024994 1148.410034 295.114014 26295.300781 304.088013 589.919983 313.126587 932.140015 317.193787 308.309998 318.003113 1668.150024 322.985596 331.790009 327.141205 2101.280029 328.098389 2271.669922 329.05481 613.640015 339.03891 326.600006 341.148499 730.289978 349.070404 711.02002 355.01059 14613.179688 355.11441 1819.219971 357.6185 151.779999 359.113098 629.109985 361.094513 304.100006 371.064789 3992.969971 371.205902 356.109985 373.020996 432.559998 373.128906 4037.530029 385.045502 371.26001 386.029694 587.719971 387.036804 8989.589844 391.101501 238.710007 391.140198 1473.23999 393.1875 19702.560547 393.292511 279.179993 397.127411 849.76001 398.027893 866.619995 403.093414 1895.150024 405.118805 524.969971 409.112091 198.139999 409.155304 696.98999 415.136902 1264.51001 421.149292 1613.0 422.167389 1401.939941 422.669891 370.839996 424.045898 2705.290039 425.214508 1447.01001 426.053986 170.889999 429.051086 221.550003 429.14621 2947.030029 429.207886 595.51001 437.177612 251.889999 438.145111 1066.329956 440.193604 1017.890015 441.194 18765.779297 442.056793 849.609985 446.145691 528.320007 447.166199 1905.790039 449.147888 239.270004 451.1586 308.790009 452.076508 498.790009 452.212402 27823.640625 454.157593 37225.53125 454.659302 13802.969727 456.071411 2443.189941 457.079498 37330.089844 457.127411 9501.389648 457.167511 2300559.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007819 PEPMASS=359.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=sweroside [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 INCHIAUX=VSJGJMKGNMDJCI-ZASXJUAOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007819 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007819 SCANS=123 71.047699 866.969971 77.037399 3950.659912 79.053001 5360.740234 81.068703 3141.179932 85.027199 4001.429932 91.0532 5716.009766 93.069 2668.290039 95.047997 16071.389648 95.084297 5583.240234 97.027298 16596.720703 99.042999 8855.980469 103.0532 2716.570068 105.068901 15629.330078 107.047997 5826.580078 107.084396 2700.73999 109.027298 7123.660156 109.063797 10069.629883 111.042801 2043.150024 111.079399 68428.703125 121.063499 2350.360107 123.043098 8410.849609 123.079399 16079.0 125.022102 378.269989 125.058601 4119.209961 127.021103 2353.350098 127.037903 675713.0625 127.139702 846.5 133.063705 26984.269531 135.043304 1926.859985 135.078995 1857.630005 137.058807 5809.859863 149.058807 3100.860107 151.037903 38605.910156 151.074295 73859.296875 153.053497 13677.969727 155.069107 3712.040039 161.058594 24169.550781 169.048492 9669.290039 169.085007 23008.519531 171.149597 953.47998 179.048294 1925.180054 179.069107 489173.71875 197.054092 7283.209961 197.079605 3088881.25 197.208603 38880.480469 279.092285 2532.330078 323.1138 173.539993 341.122314 3842.97998 359.097809 6199.060059 359.13269 2961312.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007820 PEPMASS=485.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=valerosidate [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)CC(=O)OC1C2C(CC(C2(C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O INCHI=InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3 INCHIAUX=LANCLZFYVLANQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007820 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007820 SCANS=124 129.068298 350.059998 131.047699 1225.199951 137.0952 835.530029 149.057999 976.099976 173.043396 800.690002 197.078903 501.660004 199.095306 3875.330078 199.187103 4237.100098 201.035507 3966.449951 209.1521 694.48999 247.059204 2719.610107 249.127106 925.609985 249.149399 497.25 265.142487 970.869995 275.090515 183.119995 277.1203 792.299988 279.053192 4761.709961 281.0755 663.119995 282.101105 527.630005 282.277496 10876.669922 290.02179 298.950012 293.102997 580.47998 294.001312 24546.939453 295.188507 325.269989 298.075409 1952.23999 299.579315 290.320007 305.1008 772.309998 311.110291 1101.599976 322.114105 499.380005 323.111115 19383.330078 338.044006 263.769989 365.1203 2247.090088 366.155304 176.949997 368.160492 539.97998 371.166809 2782.629883 372.133514 896.450012 380.121002 18248.539062 383.130005 1978293.375 388.108185 3538.97998 388.610199 333.390015 397.057495 1047.359985 397.111603 294.549988 411.125488 1003.150024 412.06601 1836.369995 426.217987 443.829987 427.2117 1757.47998 429.134003 719.609985 445.100311 979.099976 445.220215 1989.339966 455.220306 409.079987 457.240692 2696.629883 459.117493 1201.540039 463.231689 481.059998 469.203796 25469.810547 470.160309 8592.629883 470.661713 3264.969971 474.081604 19478.039062 478.146393 3761.439941 478.648407 1401.319946 480.243103 55097.640625 485.198303 3885804.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007821 PEPMASS=765.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=eleutheroside E [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC INCHI=InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,33+,34+/m1/s1 INCHIAUX=FFDULTAFAQRACT-JSGUJALWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007821 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007821 SCANS=125 107.048203 1320.27002 117.068703 3767.310059 127.053398 4833.279785 145.063904 37286.128906 156.055801 5697.129883 160.051193 504.529999 171.147095 263.059998 173.058701 58530.921875 175.037704 1050.319946 175.074005 881.359985 181.048096 2934.040039 190.061493 19641.660156 191.066193 1881.77002 201.090607 402.709991 202.061295 2363.199951 205.0849 83518.648438 208.0513 657.909973 209.080704 377.470001 215.069702 889.590027 217.0849 120489.75 219.100494 7804.950195 229.084503 1469.920044 235.095596 28194.910156 236.099106 1779.910034 245.095505 1638.98999 247.095596 15605.179688 248.0811 1744.52002 254.057007 368.950012 261.089294 1319.670044 263.105408 2449.27002 265.106201 93533.828125 269.080109 4295.509766 275.067596 1416.52002 275.991791 580.640015 278.093811 461.660004 282.088409 1101.619995 283.057892 286.779999 285.2966 185.369995 290.092987 1546.790039 291.100586 10078.19043 293.115906 317.940002 295.093903 663.25 299.090393 1860.98999 300.061798 212.949997 305.0784 722.690002 307.095306 2985.860107 310.086609 8358.160156 310.588409 902.320007 311.127106 1518.339966 315.085388 65541.320312 318.089294 997.969971 321.074005 974.159973 324.131104 1315.97998 325.110596 5989.589844 327.19989 358.869995 328.091614 893.840027 330.109009 163619.984375 337.105408 4331.990234 339.121613 7083.419922 347.085388 1512.380005 349.182404 16957.630859 351.121887 47800.820312 356.125214 1443.609985 367.100586 1084.599976 368.123993 4967.700195 370.035614 226.679993 378.024109 50284.171875 381.031097 885.609985 383.148102 160412.9375 391.113098 6071.959961 391.615509 1632.609985 401.158813 269604.78125 415.138214 985.02002 419.169495 39425.730469 435.164001 1502.400024 438.241486 227.669998 472.082489 1011.080017 481.0784 133.139999 486.202301 160.440002 487.166412 1076.680054 519.670288 367.589996 542.147522 198.470001 545.623474 306.730011 563.212097 770.280029 575.20752 221.869995 581.221008 3467.899902 587.116577 156.639999 600.194397 1662.73999 602.198486 313.540009 603.204895 552476.0 610.195374 176.850006 618.666016 137.399994 619.176819 5537.439941 627.153809 328.609985 631.142578 450.579987 634.135071 104150.828125 649.218506 794.48999 667.184326 1417.030029 681.222473 3295.060059 689.094727 131.449997 689.211487 644.179993 697.194885 1462.310059 711.250793 384.859985 721.231506 200.380005 732.311523 146.399994 737.263672 8399.290039 743.276001 4013.02002 748.249207 513.27002 748.753296 321.079987 749.2854 2080.47998 753.256714 397.869995 754.259216 1019.070007 754.757812 1007.97998 760.302795 12531.589844 762.248596 16729.089844 762.749512 9137.44043 764.746399 581.77002 765.258301 2198908.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007822 PEPMASS=481.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=albiflorin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O INCHI=InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1 INCHIAUX=QQUHMASGPODSIW-ICECTASOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007822 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007822 SCANS=126 77.038101 22320.330078 79.053596 3293.320068 81.069099 699.150024 85.027496 2792.100098 91.053596 13377.379883 95.085197 1546.410034 97.027802 3436.320068 97.064102 931.830017 103.053703 6250.109863 105.0177 751.090027 105.033203 202087.375 105.069603 40171.738281 107.0485 1872.27002 107.084801 1855.569946 108.055801 317.649994 109.027901 1533.849976 109.0644 11573.349609 115.053703 4116.359863 118.040199 1040.560059 118.063698 878.109985 119.048599 18365.5 121.0644 19840.849609 123.043098 1583.540039 123.079903 33345.148438 125.058899 2356.25 127.038803 4241.560059 131.048706 1278.27002 133.064499 359271.9375 137.059204 16399.050781 145.049194 5126.319824 151.074997 170306.234375 155.070099 621.409973 161.059296 381851.0 169.085495 14205.0 174.090897 5451.470215 179.046402 2278.149902 179.069702 669201.75 179.191299 793.690002 185.041199 2512.22998 197.052597 4920.350098 197.080307 2214769.75 197.168304 248.520004 197.209702 40403.609375 197.246307 836.169983 197.294205 2435.570068 197.347198 2143.429932 197.393707 304.959991 207.029404 1080.390015 215.091293 4979.180176 215.973602 327.339996 216.054703 837.849976 219.062103 18316.949219 224.039093 1635.72998 231.064194 3777.52002 233.046005 729.820007 236.168106 290.619995 249.075394 10316.780273 252.071793 303.869995 255.099792 958.47998 258.023712 429.609985 267.085907 24606.140625 268.046692 899.570007 271.077789 4087.840088 277.071503 3691.350098 277.572998 2606.899902 280.094696 505.470001 283.095795 427.119995 284.062805 324.980011 285.057709 4923.700195 285.096497 3274.399902 285.558502 2186.929932 293.103302 590.98999 294.063507 940.549988 294.563904 176.5 300.047089 173.25 301.106506 594255.125 302.049896 1112.040039 305.066101 805.419983 305.567413 158.419998 307.075897 7664.529785 309.057709 1191.069946 319.079407 4728.75 319.117004 2882829.5 319.281799 43364.941406 319.32959 542.690002 319.389893 1083.5 319.457001 765.609985 324.117188 524.929993 329.009796 423.649994 338.089691 6878.450195 338.590607 1514.949951 341.098297 25298.630859 345.0271 611.179993 345.076813 306.230011 345.578094 581.039978 346.075897 10801.299805 346.577606 1681.939941 348.073792 425.769989 349.574493 316.420013 350.108307 536.0 358.09729 4087.560059 358.598602 3377.870117 359.133209 62948.359375 364.084198 232.809998 365.088287 618.570007 365.585785 867.650024 366.084106 15729.129883 366.584686 5032.189941 367.585693 585.049988 368.082214 557.73999 375.038696 2834.570068 381.114197 22372.289062 382.118713 4122.189941 383.092499 4681.350098 393.155609 410.320007 394.110291 209.649994 402.104614 3570.570068 402.606903 609.349976 404.241089 272.269989 410.091797 1126.670044 411.126495 968.789978 417.11261 439.230011 419.116394 6316.259766 419.617615 2275.699951 426.103088 1605.23999 426.605499 877.090027 427.102509 32130.900391 427.603912 9237.299805 430.101501 497.130005 445.075409 890.450012 445.151489 627.98999 446.066589 1468.02002 447.073395 6629.660156 447.113495 1397.98999 447.611206 463.640015 451.074493 300.130005 458.296692 261.0 463.121094 349.519989 463.160309 1646.839966 464.074799 379.220001 479.102509 1418.52002 480.103912 317.190002 481.116302 12031.049805 481.170105 6143689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007823 PEPMASS=607.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=benzoylpaeoniflorin [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O INCHI=InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 INCHIAUX=LATYEZNGPQKAIK-HRCYFWENSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007823 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007823 SCANS=127 77.038101 12052.259766 79.054001 3262.5 81.032997 3157.620117 85.028 890.880005 93.033302 557.840027 95.049797 267.100006 97.028099 3400.709961 97.064499 562.330017 103.054001 2112.360107 105.033302 84147.453125 105.069603 7635.910156 107.048798 1612.689941 107.084999 3639.149902 109.028099 5523.390137 109.064697 4263.089844 111.044701 660.840027 115.054001 1193.699951 117.069801 2172.969971 118.064201 1182.300049 121.063698 1754.780029 123.044197 6291.240234 123.080299 11234.0 127.038696 7720.759766 128.061798 1759.77002 129.069595 1566.209961 131.048798 5197.200195 133.064606 13134.30957 135.0439 1173.300049 135.080093 7832.540039 137.059692 1784.819946 141.069305 505.309998 143.085495 726.440002 145.049301 1677.780029 145.064606 1620.119995 147.043503 782.590027 147.0802 3281.060059 149.059402 4946.589844 149.095398 379.799988 151.040894 424.359985 151.075104 56182.839844 157.064499 1542.459961 157.102295 506.899994 159.079697 1975.790039 160.990402 1855.420044 161.059494 71360.796875 161.095398 1040.420044 163.038605 2469.27002 163.074905 3422.540039 165.018402 514.559998 165.054596 2263.639893 167.086197 718.98999 171.080002 2279.050049 173.059204 2579.370117 173.095398 916.409973 175.006393 2076.860107 175.074997 18108.550781 177.054306 22543.619141 177.089905 1021.710022 179.070007 79497.953125 183.079895 947.98999 185.059402 12080.070312 185.095795 2618.639893 187.074997 5503.049805 189.054199 2033.849976 189.090805 2574.590088 191.069901 5380.529785 193.048599 1115.800049 193.085205 3381.639893 194.973099 547.390015 195.063293 1101.569946 195.079895 2163.620117 197.080795 1093.040039 198.066299 1158.859985 198.967697 985.669983 199.005707 1317.47998 199.075104 7049.620117 201.054199 4558.540039 201.090302 2219.23999 203.070297 28409.759766 203.105103 1060.02002 204.992996 652.23999 205.050201 504.070007 205.085007 3780.959961 207.065399 3422.830078 209.079102 1699.349976 209.115707 1389.109985 211.074707 1469.170044 213.053299 1221.72998 213.090805 9076.540039 215.070404 7719.410156 215.106094 1040.01001 217.017502 4576.240234 217.0858 8788.169922 219.063004 13887.889648 219.1026 407.119995 221.011002 1310.48999 221.080399 24481.339844 223.003998 1342.589966 225.091293 1331.01001 226.0625 427.149994 227.070099 7933.149902 229.085297 8409.830078 231.064804 22167.160156 231.101303 8077.830078 232.988205 640.23999 232.990005 1729.099976 233.080093 7717.609863 235.027802 4184.009766 235.059006 988.01001 235.095093 601.369995 235.976501 1274.880005 236.9841 4137.609863 237.076508 5938.930176 238.985794 722.150024 240.006699 246.429993 241.085907 26409.330078 242.052704 653.73999 243.063904 1235.160034 245.080704 10347.839844 247.026596 944.630005 247.058807 614.710022 247.095993 3106.929932 248.983994 2108.77002 249.0755 212825.796875 249.1129 894.150024 250.999802 9553.19043 251.089905 6897.620117 252.072601 1857.569946 254.060501 579.049988 255.100693 751.72998 257.080597 8730.769531 259.096313 31179.349609 260.98349 1867.800049 261.07309 1002.26001 262.99939 14049.950195 263.0914 2922.189941 264.977295 1306.099976 265.085999 7555.27002 267.086212 93113.648438 268.002991 353.790009 268.089691 12827.530273 269.080994 48075.519531 274.99939 1287.130005 275.090912 9999.389648 277.036285 393.51001 277.068115 1055.900024 277.107208 13002.299805 277.987488 242.020004 278.994995 1604.939941 281.078308 657.27002 283.096588 2497.75 285.07251 1139.709961 287.02359 912.710022 287.091095 104305.796875 289.067993 13086.349609 290.997406 514.47998 291.088013 1768.930054 293.010986 3274.139893 293.10199 5982.259766 295.077301 1490.72998 295.117615 5391.649902 297.990387 547.140015 299.000397 1575.579956 301.106506 3989.929932 302.994293 3536.129883 303.102997 844.950012 304.08551 453.279999 305.03421 1086.699951 305.101807 67322.882812 306.276001 350.220001 307.075104 1538.97998 310.10199 526.580017 311.127686 1722.369995 311.252808 247.479996 312.074402 17634.0 312.575409 5703.129883 313.015411 1310.51001 315.1203 623.179993 317.010101 676.02002 319.008911 1035.040039 320.000793 1818.550049 320.06601 325.589996 321.005493 52924.019531 321.111786 1711.040039 323.112488 21019.259766 323.222687 538.02002 325.002594 2498.919922 325.037292 1200.25 325.08139 795.390015 329.1008 763.590027 329.138397 1280.02002 331.094696 829.119995 333.096313 1051.420044 334.012085 261.809998 335.020599 1374.579956 337.018311 848.090027 338.009094 1659.01001 339.016907 4137.080078 339.053711 3185.080078 339.122711 8176.330078 340.014191 882.099976 341.012085 8279.450195 341.095612 2143.790039 342.014313 4304.689941 344.032501 1534.060059 347.020996 1228.630005 349.105804 487.799988 350.022614 148.660004 350.241791 157.0 351.10791 4977.589844 352.024902 535.02002 353.02951 771.630005 353.138611 927.75 354.022308 1135.48999 355.025909 4142.120117 356.032593 1211.150024 357.096497 2762.139893 357.133087 14656.179688 358.067291 227.089996 359.020905 981.98999 361.1073 811.880005 363.123505 2770.310059 367.115814 2641.409912 369.041687 665.51001 371.021606 1287.900024 371.112213 7015.740234 372.030487 2810.290039 373.036987 12865.830078 375.105713 14544.389648 376.023285 700.98999 376.108704 2923.379883 377.033295 1149.050049 379.033295 244.919998 379.115692 1045.109985 379.300201 280.5 381.133209 8813.299805 383.019104 612.179993 383.02179 194.300003 383.203308 912.309998 385.033997 1153.449951 385.128815 1874.630005 388.222107 274.25 391.117493 15456.25 392.021088 214.639999 397.038605 1777.709961 397.126892 1653.75 399.143188 17263.279297 399.309296 1371.310059 402.121399 393.01001 403.1362 633.27002 407.040985 1418.109985 409.055206 1428.800049 409.12851 66796.023438 410.613007 1431.560059 411.104095 16620.509766 414.039001 1271.390015 415.046204 3934.790039 417.152008 2712.689941 418.097687 237.110001 419.049011 209.660004 423.138885 495.820007 423.289093 519.27002 424.020111 310.0 425.031891 2988.0 425.123291 738.75 427.067108 1837.140015 427.138885 472921.25 427.228699 622.530029 430.149109 2663.169922 432.051392 923.460022 435.143311 606.119995 435.247101 2413.620117 436.105591 245.979996 437.120087 355.070007 438.039886 736.5 439.137207 425.51001 441.045685 1089.209961 442.036011 4881.649902 443.042999 26827.130859 443.134308 1184.27002 445.149597 337273.90625 445.317596 558.299988 445.615295 2038.790039 446.045807 3705.850098 449.059906 515.900024 451.134399 520.75 452.321503 168.0 453.099396 1168.290039 453.155304 4436.959961 453.600586 238.570007 456.049408 353.609985 457.057709 1743.540039 457.292786 2756.409912 461.124207 566.179993 463.160309 6884.240234 465.257294 1966.209961 469.162292 578.27002 470.065491 623.52002 471.165314 5618.629883 472.306213 154.990005 473.067108 231.990005 479.134094 4837.870117 479.276093 3535.679932 482.060913 249.860001 483.094604 840.940002 483.165588 844.869995 485.141907 54549.449219 486.181305 4648.97998 487.068695 6686.060059 488.298798 616.840027 489.069794 2221.77002 489.335388 2214.590088 490.074493 507.779999 491.061005 324.5 493.144806 390.23999 497.075989 213.559998 497.143585 12966.410156 498.060211 1460.459961 499.068115 6466.22998 501.107513 5898.100098 505.080994 720.070007 506.132507 3263.459961 506.634491 1019.47998 509.285004 1789.930054 511.159088 348.48999 511.213501 2661.649902 512.077515 491.720001 513.104797 2866.27002 514.620605 416.660004 515.082275 1973.069946 515.155212 20843.230469 516.072815 19167.410156 517.079285 45818.398438 520.084229 2336.100098 521.321472 2200.929932 523.159729 908.030029 525.39032 2030.0 527.37561 1217.72998 528.077087 325.339996 529.076782 255.630005 531.15332 1805.97998 533.165588 34396.429688 533.3573 3997.01001 534.08728 220.75 536.091919 1812.689941 536.166809 835.179993 537.426208 405.429993 541.172913 622.109985 542.08667 330.700012 543.090576 522.359985 543.150574 2917.27002 543.36731 383.920013 543.651917 1429.170044 547.373108 12949.959961 549.170776 6003.02002 551.640991 170.679993 552.143799 204.559998 553.173584 1695.76001 553.312622 2400.02002 553.421082 261.640015 554.477112 152.479996 559.183289 2287.97998 560.24469 439.859985 563.09082 270.850006 565.078491 278.950012 565.172119 1089.880005 567.187073 90921.328125 567.325928 3299.469971 569.305725 911.73999 570.191406 1772.170044 575.190674 347.160004 575.403687 553.619995 577.383789 2020.650024 581.342224 1199.329956 581.453125 328.0 583.430908 413.600006 584.212708 7113.290039 586.080811 1590.630005 587.192505 4850.540039 589.373718 1642.959961 591.205078 13330.900391 591.399414 16322.299805 593.379395 1936.959961 595.165405 1973.869995 595.469604 1060.73999 595.664612 1224.540039 596.17981 19007.669922 596.68158 12222.969727 597.338318 3261.469971 597.447388 686.630005 599.429688 743.549988 602.224304 177735.578125 603.147217 1374.97998 603.438904 1576.099976 603.652527 887.98999 604.168823 120272.773438 604.670715 56377.171875 605.167603 48033.628906 606.206116 8022.629883 607.121826 8271.55957 607.179321 3887905.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007824 PEPMASS=633.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=galloylpaeoniflorin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O INCHI=InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1 INCHIAUX=KLFIUQCKSSAFFU-ANNBSXMPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007824 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007824 SCANS=128 77.037903 4216.819824 97.027802 3499.76001 105.033203 61907.289062 105.069504 6307.660156 109.027901 7320.169922 119.0476 404.359985 121.064598 5145.580078 123.0802 8023.049805 125.023102 19564.810547 127.038597 12686.769531 133.064301 21593.009766 137.059006 1362.050049 145.049393 2144.179932 151.074905 69692.46875 152.034698 1597.859985 152.998001 1396.550049 153.017899 400753.25 153.129395 544.460022 161.059204 37726.859375 166.048996 469.75 167.033493 2278.310059 167.106201 882.72998 169.083694 323.269989 171.028397 38382.730469 177.016907 296.23999 179.069595 69867.046875 181.013107 1662.199951 190.964401 605.23999 197.080505 139904.515625 205.049194 2153.840088 213.056396 1696.099976 216.978607 598.090027 222.083298 315.299988 222.989807 503.029999 223.022003 381.600006 223.939194 1183.130005 230.119705 250.690002 232.989105 554.51001 233.0439 8331.429688 235.026199 1446.22998 237.0392 6502.109863 243.028 1929.0 248.056396 371.75 248.095001 471.73999 249.074493 656.409973 251.000107 1587.290039 251.0522 1918.550049 257.042694 993.26001 261.039093 13063.75 266.957886 1994.26001 278.959106 532.580017 279.049591 61331.789062 283.013611 619.890015 283.098694 1133.01001 284.055389 760.469971 288.122589 6132.279785 290.961487 329.200012 292.972992 1199.410034 297.059906 314249.34375 301.106415 157074.234375 302.958588 442.709991 306.133392 692.119995 308.971008 659.179993 310.985107 1551.689941 315.070587 542871.375 319.117188 546468.0625 319.282593 244.110001 327.966095 3550.570068 328.081085 8331.099609 330.019104 273.559998 332.969513 777.849976 335.009186 725.210022 335.1138 476.429993 336.06601 8459.459961 336.566986 3052.139893 339.016693 7657.410156 340.175201 511.380005 341.099304 4457.049805 345.071991 2611.530029 345.574097 783.640015 345.976807 284.640015 346.087311 231.759995 346.126892 766.099976 349.972992 515.619995 350.979492 862.280029 353.019104 936.340027 355.997192 1026.880005 356.077515 5431.620117 357.070404 3359.689941 358.014099 195.779999 358.984894 949.109985 359.138306 373.23999 366.993591 939.280029 367.981995 23235.240234 371.122803 422.339996 371.990906 472.049988 372.107697 3663.209961 373.034485 2701.22998 374.009888 2694.959961 374.087189 9693.480469 377.02771 654.090027 383.992004 2274.550049 384.101288 469.540009 386.08551 884.169983 387.00119 1189.920044 395.042603 1900.119995 398.009399 357.730011 400.01001 740.76001 401.086212 3441.719971 402.002686 16836.869141 404.082703 285.100006 407.329895 141.529999 409.008209 291.570007 409.126587 3250.350098 411.060089 606.159973 412.068115 559.450012 412.574707 143.070007 413.052795 8772.969727 415.282715 254.460007 419.09671 5864.22998 420.013702 2947.850098 420.057098 1764.48999 420.559387 481.829987 425.078888 600.570007 427.138885 7511.470215 429.051514 484.470001 434.600708 198.0 436.11969 840.659973 442.090515 1010.169983 442.5896 130.25 447.058105 1615.609985 454.116211 545.400024 460.081299 312.029999 462.181396 140.070007 463.031799 1167.400024 463.156006 1507.930054 465.230896 369.899994 467.193695 175.270004 471.128815 8922.480469 472.009796 652.710022 473.024109 1349.349976 477.071503 548.98999 479.168091 1622.930054 481.170013 24782.630859 481.257996 358.51001 484.180695 344.179993 485.612701 257.890015 490.019806 1042.5 491.02829 4065.120117 492.079712 623.440002 492.582001 426.0 493.597687 897.039978 494.609711 163.559998 495.621307 826.960022 497.180908 858.890015 500.583496 391.130005 501.084808 5408.899902 501.58609 1049.439941 503.610107 726.340027 508.034485 228.550003 511.145508 12394.80957 525.045898 219.929993 525.286621 312.329987 529.042786 510.320007 535.090393 5815.100098 537.355896 269.350006 539.087891 1041.780029 542.052612 415.790009 546.044312 1624.390015 547.053589 3190.439941 549.09198 2299.580078 550.163879 701.900024 554.119995 447.329987 554.619873 153.0 555.281799 216.580002 557.091003 746.700012 563.066406 668.289978 564.056885 3580.929932 565.063904 10732.089844 571.399902 174.029999 579.148071 534.47998 582.071411 529.599976 583.073975 1388.790039 583.633606 161.880005 584.135193 3050.639893 584.638184 1476.849976 591.637207 145.820007 597.160583 53125.75 619.219971 445.630005 622.078918 113.0 627.318481 1203.780029 632.144775 5033.509766 633.181396 868751.6875 END IONS BEGIN IONS TITLE=CCMSLIB00010007825 PEPMASS=463.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=lactiflorin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O INCHI=InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1 INCHIAUX=AGRYIZUKIKYUFX-DNITZUGTSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007825 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007825 SCANS=129 77.037903 15629.05957 79.053596 826.859985 85.027901 882.799988 91.053497 1227.709961 95.084602 1492.689941 97.027603 290.290009 105.033096 374944.25 105.070702 1295.199951 105.126801 3955.129883 109.0644 15364.480469 118.064499 5094.669922 119.048798 3658.149902 121.065102 688.320007 123.080101 1238.380005 127.0382 1066.599976 133.064407 18016.25 137.058807 5469.97998 145.048798 2286.169922 149.057907 517.900024 151.074905 146757.078125 161.059097 15284.200195 175.0746 1260.599976 179.069702 74691.65625 185.113907 719.840027 186.221298 3544.48999 187.0746 197.050003 191.071396 598.26001 199.0737 660.640015 213.091599 196.419998 215.069 465.140015 217.084595 1212.77002 221.080307 349.670013 227.069595 471.619995 229.084198 1013.549988 235.097 409.709991 241.084503 1031.130005 243.100204 588.530029 245.0802 1530.48999 255.100296 722.700012 255.252701 559.75 257.079895 905.140015 259.0961 670.51001 263.089813 1206.699951 267.0867 491.170013 269.080414 530.780029 272.082001 1276.859985 273.111389 40621.851562 274.155609 640.77002 277.106812 1365.839966 279.092712 3128.899902 283.095398 5493.180176 285.110596 13555.950195 287.090607 2013.77002 293.215302 196.479996 295.117493 1424.390015 300.841614 451.75 301.07309 6023.680176 301.106293 2966474.75 301.212189 588.710022 301.266602 51450.210938 301.313599 1184.959961 301.371796 2465.77002 301.437195 1911.469971 301.496307 314.320007 304.261902 316.529999 306.104706 844.5 307.069794 1649.52002 318.238892 330.429993 319.117004 1621.209961 323.111694 14283.94043 325.2146 314.399994 339.122101 251.089996 341.122894 13153.889648 351.127686 799.039978 375.60199 922.460022 385.128204 893.099976 399.1409 738.02002 409.128601 1701.719971 427.139893 4015.929932 445.149292 17945.070312 463.159698 574645.1875 END IONS BEGIN IONS TITLE=CCMSLIB00010007826 PEPMASS=623.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=mudanpioside C [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O INCHI=InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 INCHIAUX=HMSMTLNPCAHHGP-HRCYFWENSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007826 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007826 SCANS=130 94.027802 628.590027 100.0755 8705.540039 123.116402 48031.660156 138.053604 394.619995 141.126801 338.269989 145.100204 562.669983 147.116501 482.160004 155.0159 736.340027 159.115494 925.580017 160.991302 469.890015 161.133804 366.470001 165.0905 1109.569946 169.121994 3222.370117 170.095795 921.900024 173.131699 946.440002 175.146301 600.690002 176.984894 683.549988 177.165604 361.109985 183.030594 491.470001 185.131302 540.890015 186.221695 3098.709961 187.1474 1061.75 192.138504 422.369995 193.140701 5866.629883 194.039597 1576.02002 196.054199 3793.610107 198.184692 89669.578125 199.004303 440.700012 199.1465 535.150024 201.125793 265.809998 201.162903 501.799988 207.065704 6815.720215 209.114105 72376.796875 210.182999 209.529999 213.163193 225.699997 217.016296 1515.329956 219.136703 636.48999 223.040298 2098.100098 223.129898 559.960022 225.079193 13280.259766 227.113403 663.02002 232.103195 1153.359985 233.959396 602.97998 234.9673 939.559998 235.026794 2520.050049 235.166901 547.859985 238.070007 3389.790039 239.128494 321.429993 240.044495 2119.280029 241.051498 7322.790039 241.140305 1061.73999 243.0896 2125.100098 251.159698 395.910004 254.080795 1943.209961 256.081085 2056.189941 256.262909 20386.679688 257.134888 2640.090088 258.054108 4106.879883 260.242493 359.230011 260.983795 836.599976 261.183807 543.710022 263.024109 471.209991 263.234497 420.660004 265.140198 1660.97998 265.178986 621.429993 268.037109 837.219971 268.261292 249.960007 271.089813 2531.370117 272.090515 4549.990234 275.158508 300.799988 277.176697 1159.900024 278.994812 1356.650024 279.155609 805.109985 279.231689 296.350006 280.261292 211.289993 281.171204 733.940002 282.278198 11086.519531 283.263214 8484.959961 284.293396 3668.530029 286.047913 518.890015 290.099792 1063.589966 291.156311 686.51001 291.192688 4747.950195 292.002991 562.73999 293.208099 8187.100098 294.054596 523.070007 295.151398 524.059998 295.187805 585.780029 296.986115 1053.359985 299.156189 265.98999 300.064606 1756.650024 301.139893 1515.199951 303.019287 501.329987 305.172394 1039.72998 305.207306 2375.5 305.245087 26560.140625 306.571686 705.47998 307.150909 516.51001 307.187286 6563.080078 310.003906 555.119995 311.0867 3904.52002 312.580688 146.960007 316.225189 529.289978 317.169189 282.399994 317.213013 641.630005 317.248993 890.039978 318.989105 514.330017 319.114197 1302.22998 319.186615 1031.089966 319.223907 8358.929688 319.997589 211.539993 320.071198 20099.269531 320.57251 6642.580078 321.112488 2497.199951 321.167114 1671.170044 321.239105 50256.660156 323.042389 990.869995 323.181213 1708.98999 324.257812 581.200012 327.029602 675.369995 328.056793 1142.560059 329.00769 188.210007 329.076294 3158.689941 329.578094 824.179993 333.166412 374.019989 333.23941 20573.650391 335.003387 716.190002 335.077515 1827.439941 335.181702 2346.679932 335.218597 6918.870117 335.57959 362.290009 335.992401 1626.680054 337.000488 10277.0 339.05011 305.059998 339.193207 1515.599976 340.022003 661.140015 341.027191 1274.209961 341.096313 1968.589966 341.268097 1970.01001 343.224091 1108.839966 344.120087 397.630005 345.200989 743.130005 345.239685 20863.310547 347.094391 3156.97998 347.218201 5011.180176 349.194489 851.98999 349.233887 64045.191406 351.213409 7622.120117 352.01889 366.790009 353.191803 782.419983 353.233887 400.899994 354.004791 939.280029 355.018799 1571.98999 356.108704 260.160004 357.008606 700.97998 357.063507 2172.600098 357.204498 143.979996 359.013092 325.649994 359.218811 9436.040039 359.274414 851.940002 361.193207 7556.180176 361.233887 155625.8125 362.076996 430.079987 363.088196 983.400024 365.228485 8038.600098 367.009613 439.23999 367.205505 664.72998 371.020905 777.210022 372.099609 459.700012 373.035187 1847.27002 373.196503 604.130005 375.213409 2749.909912 376.097595 820.940002 377.029388 429.660004 377.22229 8509.339844 377.267395 14262.969727 378.077789 1393.77002 379.206512 1092.27002 379.244293 18956.699219 379.301208 847.919983 381.221497 1015.530029 387.171112 755.969971 388.022003 716.640015 388.152313 2565.830078 390.035889 270.23999 390.106812 443.890015 390.147797 31001.75 393.097107 2285.26001 393.218903 1336.290039 393.260712 17636.210938 393.300598 562.669983 394.034485 2258.75 394.178314 1593.969971 395.230408 12297.799805 395.291901 1857.550049 397.313599 414.700012 398.126495 605.619995 401.10141 3287.629883 405.278107 3696.689941 407.169006 1855.630005 408.159698 4209.080078 409.166107 15197.299805 411.203705 23252.460938 413.053406 611.940002 413.133789 7571.649902 413.265808 8008.720215 413.635315 2893.530029 414.045013 369.910004 416.133789 1815.709961 418.1073 3821.780029 418.609314 227.300003 420.083313 844.76001 421.331909 488.730011 422.175903 4296.319824 423.287903 5381.359863 425.054199 1216.930054 425.214813 1614.560059 426.170593 19545.990234 428.180298 5273.089844 431.042297 1008.429993 431.172485 1024.780029 433.186798 755.98999 434.14209 3724.149902 436.117493 12850.669922 439.130615 330.200012 440.013306 196.470001 441.024811 582.109985 441.298889 2700.090088 443.062103 1897.050049 448.044586 295.0 449.15921 2629.48999 449.332214 398.130005 450.093506 319.76001 451.117401 339.920013 451.209015 203.369995 451.316589 1146.420044 451.370514 237.740005 453.320801 2323.02002 454.036102 200.960007 455.132385 3795.110107 455.333588 368.450012 456.037506 165.779999 457.039795 428.01001 458.030609 3169.379883 459.035614 7624.879883 459.309814 6053.240234 461.036591 3083.300049 461.610199 1010.97998 469.097992 1231.369995 469.595001 391.339996 475.301605 799.909973 475.375 996.289978 476.114807 388.540009 477.314514 509.399994 482.136108 369.529999 485.141296 37050.359375 486.056488 171.070007 489.047394 376.220001 490.194794 231.449997 491.300201 751.369995 492.370605 202.610001 494.317108 437.940002 497.057709 157.149994 499.150299 460.529999 499.301086 665.659973 501.134613 4291.689941 501.307098 1653.599976 504.110596 833.530029 504.1604 613.640015 505.066193 291.609985 506.121887 656.72998 506.530914 457.329987 507.281311 292.660004 507.332001 586.710022 509.159302 924.700012 511.394592 473.529999 513.353088 573.669983 514.056274 749.76001 515.06311 1597.310059 515.364197 778.359985 517.167908 8830.379883 519.147278 5245.399902 519.36499 635.719971 521.203979 256.589996 521.34198 453.269989 522.11853 7714.060059 522.62793 165.410004 523.297913 847.909973 525.395874 228.679993 528.0755 192.300003 530.293701 180.169998 530.35321 450.179993 530.613525 203.410004 531.077576 411.609985 532.066101 12441.240234 532.361328 510.73999 533.339478 711.219971 533.379822 3200.219971 534.38623 1172.609985 535.355286 1097.380005 536.167114 906.830017 537.076599 340.670013 537.344788 898.909973 538.157288 1477.209961 539.283081 410.220001 540.11969 376.51001 540.460693 210.539993 541.297424 551.419983 543.157593 790.619995 543.657104 126.0 545.341309 1095.829956 548.362305 507.059998 551.085815 556.72998 551.153198 7634.470215 551.339722 1372.810059 551.648987 1849.469971 554.164795 433.380005 556.180176 671.969971 558.154175 418.630005 558.228821 821.119995 558.731201 297.23999 559.640686 763.640015 561.342712 942.599976 562.073914 746.619995 563.391724 1616.890015 566.7276 135.0 567.661011 453.049988 574.145325 319.709991 575.172791 1905.699951 580.199707 151.460007 580.308777 247.809998 580.386292 133.970001 591.218872 2722.370117 596.172974 55073.039062 598.668884 287.540009 603.203125 4100.680176 606.66272 3502.699951 607.161194 4280.279785 607.455627 889.900024 608.20282 1105.170044 610.684387 120.0 611.364197 364.059998 612.173706 5198.990234 612.676514 5168.399902 614.651978 1007.539978 615.149109 523.099976 615.462097 381.950012 618.07373 967.700012 618.218079 108432.773438 619.420471 613.77002 619.642029 329.859985 620.162903 69559.828125 620.664673 35124.640625 621.413391 1482.150024 622.166199 1974.890015 623.114624 4998.040039 623.173401 2033063.625 END IONS BEGIN IONS TITLE=CCMSLIB00010007827 PEPMASS=519.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oxypaeoniflorin [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O INCHI=InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3 INCHIAUX=FCHVXNVDFYXLIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007827 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007827 SCANS=131 79.053497 4440.720215 93.033096 1185.099976 97.063904 1011.98999 103.053299 1406.75 105.069397 10099.240234 107.048599 792.619995 107.084999 3951.23999 109.064102 4956.350098 117.069099 1130.849976 121.028 12784.120117 123.079903 8626.400391 127.0392 317.119995 133.064301 12534.509766 135.079803 8339.099609 139.038605 1861.02002 145.048904 568.789978 151.074799 94374.953125 159.117096 222.520004 161.059204 15431.30957 179.069702 122232.273438 180.025299 354.850006 185.041397 2146.810059 197.079498 1714.199951 201.006699 1749.900024 205.016693 1439.969971 217.016693 420.700012 219.061798 14418.700195 221.189804 394.079987 233.960403 554.47998 235.026901 1586.380005 237.003204 202.630005 245.135803 1775.119995 251.970901 435.070007 252.004898 249.820007 253.003006 410.859985 259.113007 318.779999 259.241211 536.619995 264.007812 274.579987 265.037506 1534.01001 265.070099 354.480011 268.559113 766.840027 271.078308 2768.51001 276.976807 510.73999 279.196991 198.300003 287.090515 207.979996 288.980804 686.280029 289.125488 983.900024 292.002502 1764.47998 299.089294 265.579987 300.064392 2420.429932 301.069489 666.219971 303.0159 356.109985 304.267487 246.559998 306.0159 602.77002 310.013 631.880005 315.197906 198.710007 316.225494 159.429993 317.01059 197.820007 317.101501 10325.459961 318.015808 211.210007 323.022308 345.809998 323.069489 11310.570312 323.111908 3261.5 325.052094 1561.829956 335.112305 6264.759766 335.99469 196.139999 339.037994 2401.439941 339.12381 3173.060059 341.121613 1592.780029 342.015503 318.899994 350.010712 182.710007 353.013214 1425.98999 354.003601 6813.399902 355.010193 21324.699219 357.091797 8298.679688 357.133789 3009.110107 358.609009 155.580002 359.007599 572.059998 360.0271 1171.52002 361.120911 1481.219971 361.623596 292.549988 366.038208 2434.639893 366.09491 6061.209961 366.596802 2051.110107 367.207489 189.940002 369.026001 609.200012 371.020599 1291.130005 373.058105 2248.340088 373.143494 1431.920044 374.081085 766.869995 376.023804 3327.98999 381.114685 35085.980469 383.041412 2003.339966 383.091003 4234.040039 387.132996 1029.150024 388.024506 1028.060059 389.030212 2263.949951 393.044006 939.940002 393.097504 1233.199951 394.034302 9155.709961 395.04129 21549.660156 397.078705 1672.079956 398.1026 708.369995 400.099304 1452.77002 402.09671 51933.359375 403.145691 1054.23999 407.173187 1415.290039 410.048187 2601.77002 412.044495 81639.960938 417.130798 145.529999 418.105804 1742.819946 421.151794 1700.219971 425.079895 683.190002 434.023895 228.199997 434.119507 607.789978 435.111206 614.51001 436.117615 11194.25 437.121399 2063.439941 446.064514 304.459991 477.230896 151.0 479.153992 83544.382812 482.257385 334.459991 485.162903 1874.180054 495.1651 1219.280029 497.166504 4305.870117 501.174591 2120.070068 508.145905 3223.820068 508.648102 1328.359985 514.191284 47045.589844 515.119019 343.720001 515.624512 159.690002 516.136414 28394.470703 516.638306 16214.769531 519.146606 2215193.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007828 PEPMASS=503.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=paeoniflorin [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O INCHI=InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3 INCHIAUX=YKRGDOXKVOZESV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007828 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007828 SCANS=132 77.037804 2654.0 79.053497 6103.189941 91.053497 4556.009766 93.032799 875.460022 95.084602 5833.970215 97.028 414.519989 103.053703 2623.149902 105.069199 11010.200195 107.049004 1470.939941 107.0849 6139.299805 108.056602 449.700012 109.064102 7727.5 115.053497 1380.73999 117.069397 2124.330078 118.063301 628.51001 123.080002 10737.05957 127.0383 579.299988 133.064194 13195.709961 135.079803 10224.639648 145.049194 1475.099976 151.074799 79531.820312 160.990707 1251.089966 161.059296 42596.179688 179.069595 150183.921875 185.041702 3281.530029 197.080902 864.450012 201.006393 2522.399902 205.016998 805.059998 211.084595 434.329987 215.068893 328.980011 216.9785 1005.26001 217.016495 1420.599976 219.061996 26964.300781 221.0793 194.220001 227.069397 277.75 232.989807 570.570007 235.026993 2665.330078 236.985596 539.030029 245.223099 207.020004 255.064102 521.809998 260.06131 2427.100098 260.562805 1159.569946 263.022003 226.300003 265.11969 308.809998 268.001495 333.73999 271.077606 6695.060059 271.282715 200.789993 272.981689 252.039993 280.26181 371.630005 283.131104 697.469971 292.002289 2410.72998 293.116608 1947.290039 299.197296 431.170013 301.106598 12537.549805 303.018585 289.380005 305.011414 1398.469971 305.101013 1545.380005 307.075806 13632.740234 309.058105 1701.0 309.107605 313.799988 310.013611 984.0 311.127686 2285.050049 317.012085 617.599976 321.00589 156.570007 321.110413 2086.689941 323.044098 2484.110107 323.111389 10069.05957 329.007812 397.880005 329.138611 756.450012 334.014587 1069.810059 338.009003 1005.469971 339.015503 16839.759766 339.122009 13260.089844 341.09259 3774.01001 343.012909 1335.670044 344.034302 883.950012 349.071991 760.130005 350.108093 427.359985 353.029907 699.140015 354.004395 5157.540039 355.018707 2688.860107 357.063293 3683.580078 357.13269 11533.580078 358.097595 11047.669922 358.599304 2456.98999 366.039307 2722.51001 366.084015 468.040009 367.075714 458.820007 372.0289 720.059998 373.035797 6382.330078 373.143585 1271.699951 375.088989 385.25 377.030396 1318.630005 378.024689 4882.5 379.027893 654.679993 381.114899 28535.300781 383.042206 3901.820068 383.09201 5974.129883 390.039795 597.650024 392.039001 960.0 393.100098 2441.199951 394.034485 7266.959961 395.041504 17299.419922 397.0448 462.119995 397.079498 2311.570068 398.102905 614.630005 400.101715 1026.859985 402.096802 23977.710938 403.051605 779.25 403.142395 985.070007 408.0495 1170.079956 409.0802 771.440002 411.053802 1150.599976 412.0448 62099.128906 418.108704 659.27002 419.114899 1070.689941 432.130188 287.0 436.118286 4693.990234 439.125885 838.119995 446.067108 1003.429993 461.157196 415.950012 463.159607 78673.1875 479.170013 1246.670044 480.185699 5439.160156 483.162109 926.690002 485.162201 5324.330078 487.26001 159.020004 491.13559 3785.22998 491.635803 725.280029 492.654785 1173.089966 498.196686 71046.757812 499.623199 430.600006 500.141388 43763.828125 500.643402 19544.429688 501.17749 7380.459961 503.104187 7138.620117 503.151886 3653211.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007829 PEPMASS=283.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=artemisinin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 INCHIAUX=BLUAFEHZUWYNDE-NNWCWBAJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007829 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007829 SCANS=133 65.037804 2131.060059 67.053299 5381.97998 71.048599 389.679993 77.037903 29760.150391 79.053497 30070.330078 81.069199 16173.179688 83.048302 1943.430054 89.037804 1477.910034 91.053703 139383.375 93.069199 68226.882812 95.048401 15076.589844 95.0849 51025.261719 97.064102 12468.240234 99.043297 3894.030029 103.053596 29173.699219 105.032898 430.100006 105.069298 220974.21875 107.048698 13670.549805 107.0849 74267.132812 109.064201 39135.679688 109.100601 15022.80957 111.043198 4540.589844 111.080002 5904.859863 113.058998 1172.890015 115.053902 202771.4375 117.069199 99186.382812 118.064598 8245.959961 119.048798 5883.490234 119.084999 150209.421875 121.064301 103234.828125 121.100601 78901.4375 123.043602 8065.029785 123.079903 110854.070312 124.051102 8781.099609 125.058899 14056.860352 125.095398 4733.560059 127.053596 36791.121094 128.061493 233223.671875 129.068695 145666.828125 130.076096 57051.53125 131.048599 18744.130859 131.085007 321148.5 133.064301 51996.53125 133.100693 247358.375 135.043594 8266.570312 135.079803 91504.03125 135.116196 37619.28125 137.059006 18398.990234 137.095596 20193.230469 139.037399 917.159973 139.074905 9146.629883 139.111298 48703.691406 141.069397 124945.632812 143.0849 236140.78125 144.056396 17362.419922 145.064194 78524.65625 145.100601 459703.125 147.043396 1052.329956 147.079803 129630.828125 147.116302 36758.359375 149.059204 15162.410156 149.095505 202503.546875 149.132202 52786.5 150.062897 1733.030029 151.038193 1010.27002 151.053894 5323.569824 151.074799 43955.570312 151.111206 267418.75 152.061401 15131.730469 153.051697 4304.950195 153.068893 62849.871094 154.075897 19096.140625 155.0849 102473.578125 156.054901 321.799988 157.064194 27147.720703 157.100494 101899.21875 158.071899 76488.648438 159.079803 272649.9375 159.116394 316510.09375 160.0504 387.519989 161.059494 9839.019531 161.095596 452207.0625 161.131805 13093.169922 163.074707 53723.070312 163.110992 170943.53125 163.147705 40385.601562 165.090302 47977.570312 167.105896 32114.710938 167.142807 816.289978 168.091904 77992.070312 169.064301 4771.109863 169.099106 33288.019531 171.079803 174094.40625 171.116302 8797.0 173.059296 5584.52002 173.095398 384232.96875 173.132004 481350.6875 174.067001 12713.089844 175.074295 27534.169922 175.110397 45801.21875 175.146896 25959.800781 177.0905 159954.421875 177.126907 187511.3125 178.076202 10076.169922 179.106094 147240.46875 179.141907 2294.219971 181.064407 21906.080078 181.121597 61731.949219 183.078094 2559.409912 183.116302 174567.671875 185.095505 20858.75 185.132095 16705.080078 186.102997 40954.480469 187.074905 28674.689453 187.110901 184698.21875 189.090393 285364.875 191.069901 5996.140137 191.105896 236594.15625 191.142502 527107.4375 193.083099 5182.209961 195.079193 8647.709961 195.137695 10527.589844 196.087601 47943.421875 199.0746 7878.830078 199.111099 6812.080078 201.089294 6709.52002 201.126801 795153.5625 203.106003 26038.380859 203.141907 109484.90625 205.121704 255050.46875 207.100693 186423.078125 209.153 769760.1875 210.0896 882.059998 211.111298 162770.484375 213.090393 2563.899902 214.098099 15740.94043 217.121399 3753.909912 218.128998 10035.450195 219.137405 1163764.375 219.272797 1925.199951 222.155807 3036.469971 223.132294 146146.828125 227.104202 582.690002 229.095596 2884.179932 229.121796 726896.6875 232.106995 1235.630005 235.132507 24336.839844 237.109604 1297.26001 237.147903 352821.78125 247.104095 2273.899902 247.132202 1548480.625 247.276398 4094.149902 255.157593 1152.890015 264.080902 577.440002 265.11261 3446.110107 265.142792 1575013.75 265.292114 4097.25 268.262909 15540.370117 END IONS BEGIN IONS TITLE=CCMSLIB00010007830 PEPMASS=233.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=asterolide [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2CC3C(=C)CCC[C@@]3(CC2OC1=O)C INCHI=InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12?,13?,15-/m1/s1 INCHIAUX=OQYBLUDOOFOBPO-SSDMNJCBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007830 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007830 SCANS=134 65.037399 2231.01001 67.053497 4421.569824 77.037804 26753.259766 79.053497 48542.0 81.069199 30273.890625 89.0382 4339.330078 91.053703 187138.671875 94.072701 1400.050049 95.047997 1411.969971 96.088402 5423.22998 97.064102 3107.429932 102.045799 4815.72998 103.053596 52238.921875 105.069397 448247.3125 107.048401 5189.790039 107.0849 55316.660156 109.064598 4709.47998 109.1007 4697.049805 115.0364 1128.089966 115.053902 349903.8125 117.069199 196950.9375 119.048698 8495.240234 119.084999 208977.25 121.064301 42096.800781 121.1007 34789.199219 123.080002 28745.410156 125.058899 3321.560059 125.094902 989.72998 126.045799 4519.790039 127.053703 29841.599609 128.0616 185129.953125 129.069 251629.078125 131.048996 5316.390137 131.085007 739831.125 131.188995 1484.76001 133.064407 298176.28125 133.1008 319746.15625 135.043793 785.549988 135.079803 54228.460938 135.116592 6878.410156 137.059296 19157.960938 139.053894 3656.790039 139.074997 7948.569824 141.069504 233583.6875 143.049606 543.01001 143.084793 187738.890625 144.056396 40757.980469 145.063995 61313.441406 145.100693 815693.9375 145.210098 2236.419922 147.080002 51312.070312 147.116104 107528.59375 148.988907 621.77002 149.059204 5189.649902 149.095703 81275.390625 150.046295 1483.339966 151.0047 1522.459961 151.053299 7815.850098 151.074905 463884.84375 152.061707 79126.648438 153.0009 782.549988 153.090805 4296.75 154.076508 25724.460938 155.085007 176743.671875 157.064194 12407.320312 157.100494 208145.0625 158.071899 37855.910156 159.079895 704724.9375 159.116501 746216.3125 159.231094 2243.439941 161.131393 45436.75 162.065506 688.690002 163.074905 54539.601562 163.111298 7047.330078 163.147293 7556.990234 164.061005 949.700012 165.069305 47221.109375 165.0905 23981.990234 167.084793 169102.21875 169.064804 6830.939941 169.100403 199632.234375 171.079803 44321.039062 171.116196 97494.992188 173.095596 281915.71875 173.131897 67477.242188 175.110306 18650.759766 177.0681 644.210022 177.0905 582327.75 177.128006 9258.580078 177.163498 3958.02002 179.097794 1763.699951 181.100601 13914.709961 182.108398 207914.265625 183.077499 1110.23999 185.095703 109760.8125 185.132095 26025.669922 187.005707 1383.810059 187.111099 112857.78125 187.147598 3059776.5 187.232803 302.769989 187.273697 48923.558594 187.309799 1175.369995 187.356201 2316.580078 187.408203 1806.939941 189.018997 513.289978 189.125 2035.869995 189.160995 110935.507812 191.106201 72663.023438 191.1427 12820.540039 192.080994 681.030029 195.116806 5939.439941 197.132004 585066.875 198.102997 2585.919922 199.004898 381.420013 199.111603 13521.889648 200.118805 106673.3125 202.1259 889.840027 203.107101 1158.619995 204.1138 7382.950195 204.174896 296.230011 205.121399 12193.820312 205.158295 80084.632812 212.143494 376.220001 213.020493 1254.599976 213.126694 17845.449219 213.151306 5498.640137 215.0345 895.590027 215.113098 11533.469727 215.142502 3752861.0 215.277802 56723.589844 215.316406 1717.109985 215.365906 4112.359863 215.4216 3427.73999 215.471405 407.299988 217.050797 406.579987 217.121307 1333.869995 218.128494 2095.73999 227.036804 335.140015 229.051697 1253.810059 230.153702 2789.689941 230.189194 1050.199951 231.1371 7541.660156 233.120407 7878.790039 233.153107 6936633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007831 PEPMASS=653.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=bilobalide [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 INCHIAUX=MOLPUWBMSBJXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007831 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007831 SCANS=135 85.064598 1089.819946 93.069199 4663.350098 103.053398 1041.569946 103.0756 398.339996 105.069298 6777.529785 109.064697 613.429993 111.080002 66703.460938 115.0541 5557.859863 117.069298 3538.389893 119.084999 8572.160156 121.0644 8665.870117 121.100899 8285.830078 123.043198 1879.310059 125.023399 983.969971 125.059402 1164.469971 127.0541 1202.369995 128.061707 12556.69043 129.090607 15420.240234 130.076401 2241.139893 131.048492 2636.060059 133.064301 3058.949951 133.100693 26253.070312 135.043503 12135.269531 135.116501 13969.240234 137.022705 987.22998 139.037903 589.349976 141.069595 1138.880005 141.069702 3846.080078 143.0849 9331.139648 145.064194 3425.030029 145.100693 26924.949219 146.071396 1120.640015 147.043396 681.549988 147.0802 5083.359863 149.059296 103624.8125 151.038605 11389.009766 151.074295 6794.970215 152.062103 1008.169983 153.018005 5263.850098 153.054199 2889.659912 153.070404 2145.419922 155.085098 7695.009766 156.0896 730.190002 157.064301 6996.910156 157.100494 6907.290039 159.079605 8097.060059 160.085007 821.710022 161.059494 10397.870117 161.095795 27962.130859 163.038605 10324.379883 163.074493 6283.890137 163.111298 28320.830078 167.069794 26180.279297 169.065994 312.799988 169.085297 4075.879883 171.028503 899.630005 171.080002 11991.650391 173.058502 1013.190002 173.095596 108472.921875 174.067505 268.089996 175.075104 14830.620117 175.110504 6425.120117 176.079407 2365.639893 177.054398 17859.380859 177.090393 11297.509766 179.069794 9490.660156 179.1064 15054.980469 181.012802 3245.360107 181.049194 4169.950195 181.086304 1125.77002 181.121704 12860.55957 183.063004 940.869995 183.079605 7240.609863 185.059692 1837.050049 185.096207 2035.359985 187.0383 420.730011 187.074997 4327.47998 189.054703 3566.030029 189.090698 105488.796875 191.0336 3203.830078 191.106094 153587.046875 193.085495 3227.830078 195.028702 344.720001 195.064606 15366.459961 197.0448 2460.949951 198.091202 309.149994 199.023499 6896.200195 199.074997 37168.929688 201.0905 54155.941406 203.069901 9923.599609 203.106094 11024.469727 205.0495 9990.370117 205.085403 6813.069824 207.028503 23030.679688 207.065002 19003.580078 207.101105 91146.242188 209.043503 3766.929932 209.116699 41950.230469 211.0746 2201.929932 213.038803 3152.600098 213.054504 451.589996 217.013596 626.23999 217.085495 124578.617188 219.064499 1061.959961 219.100998 60273.910156 221.080597 15108.780273 221.116592 4319.77002 222.118805 955.909973 223.022995 2449.870117 223.060104 15216.919922 223.095703 4414.399902 225.039093 104131.523438 225.075897 14982.950195 227.069305 29588.740234 229.048798 1478.790039 229.085602 33535.269531 231.064697 5166.830078 233.044601 4344.200195 234.049606 224.339996 235.023102 3007.679932 235.0961 287089.0 237.054199 390.100006 237.111496 100639.960938 243.050705 5005.660156 245.080505 140039.625 247.095901 56960.421875 249.075394 7220.850098 251.054703 349667.875 253.033203 1833.209961 253.106705 56532.03125 256.067688 2147.669922 263.091095 195089.375 265.106598 227862.796875 267.085785 2042.319946 269.065613 28580.960938 273.075409 249839.046875 281.101715 153024.109375 283.117188 371494.625 291.08609 298917.59375 299.111786 1073.829956 309.05899 11528.120117 309.096588 4592240.5 309.259003 84919.140625 309.306305 1399.160034 309.365204 2865.919922 309.431885 1954.0 327.065491 25599.390625 327.1073 10440854.0 327.219788 3532.889893 327.274597 233434.046875 327.323395 41903.53125 327.385193 74239.921875 327.452301 64696.769531 327.514099 23451.269531 327.5625 2698.72998 327.623108 15014.860352 327.688202 1506.109985 327.748505 483.429993 332.119202 527.719971 368.134613 2485.48999 372.165405 2846.560059 400.197296 4775.879883 426.17569 3036.080078 434.18219 1004.630005 475.144806 406.51001 524.288513 676.880005 582.348816 265.820007 635.199707 2337.75 653.142212 58698.058594 653.208923 11860193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007832 PEPMASS=753.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=torilin [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@H]2CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)C INCHI=InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1 INCHIAUX=IQWVFAXBJQKUDH-TXCQZRSTSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007832 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007832 SCANS=136 77.038002 1527.069946 79.053497 2034.630005 81.069099 2164.540039 83.048599 2075.340088 91.053596 9087.679688 93.069298 4243.830078 95.048698 366.459991 95.085098 4097.200195 97.064499 1091.959961 103.053398 1604.719971 105.069397 23888.449219 107.084999 13382.320312 107.966797 825.809998 109.064201 2810.840088 109.1007 3563.649902 111.0802 3541.719971 115.054001 8576.959961 117.069603 7510.560059 119.0485 374.529999 119.085197 28393.390625 121.064598 6028.939941 121.1007 9943.759766 123.080101 7034.75 127.053703 2442.5 128.0616 11820.450195 129.068893 11266.379883 130.076599 5699.970215 131.048401 1027.079956 131.085098 16921.460938 133.064499 4365.25 133.100906 55815.640625 135.079895 12791.910156 135.116196 3004.419922 141.069504 6873.910156 142.077194 12807.169922 143.084702 23448.419922 144.056503 606.419983 145.064194 7130.919922 145.100693 40423.738281 147.080002 27435.330078 147.116501 15019.410156 149.095398 6774.25 152.0616 2084.580078 154.075897 313.98999 155.085205 6223.660156 157.064606 1165.439941 157.1008 37332.148438 158.072601 1796.300049 159.080093 24299.089844 159.116501 102152.953125 160.086395 6441.330078 161.095703 142662.09375 161.132004 9537.709961 163.111298 361295.125 168.079407 788.960022 169.100693 4106.330078 171.116196 9171.419922 173.095596 23842.880859 173.132294 21184.339844 175.111298 58612.550781 175.147705 35341.929688 184.123795 2794.100098 187.111496 14844.549805 189.126801 17785.220703 189.163406 51333.320312 199.147598 31339.130859 201.126907 30968.359375 201.162292 1015.01001 205.158295 4049.320068 207.173599 1112.680054 209.114594 45693.929688 217.086594 2507.679932 217.122406 12657.480469 217.158203 1151584.625 217.293304 6816.0 223.167496 1740.810059 225.109802 1531.329956 235.1689 25869.259766 239.140305 43732.339844 262.151398 330.619995 265.179688 280.540009 269.114685 6673.330078 271.064087 1567.130005 273.077515 1731.579956 286.190796 265.170013 288.204987 313.609985 289.147003 4710.040039 293.174286 8677.540039 293.210114 1487.689941 295.222687 436.179993 299.087097 535.669983 299.162109 5153.160156 312.362091 1019.909973 313.141815 3305.97998 317.136505 3646.169922 317.172211 6752.589844 317.210785 892096.1875 317.374207 805.090027 323.219513 5186.589844 333.098785 1871.099976 335.10791 1372.75 336.222595 383.410004 338.343506 407.01001 339.192688 180273.546875 345.203705 2906.280029 355.150604 1034.189941 359.183807 4003.169922 360.185394 637.450012 371.130493 3069.830078 371.182587 6255.549805 373.130188 12693.700195 376.130005 2439.159912 377.231293 23881.570312 381.154602 958.030029 383.244293 1608.079956 387.178101 4759.120117 390.12561 243.800003 391.137207 3509.649902 395.245697 2887.909912 399.138885 1330.099976 399.213989 335404.03125 401.33609 223.460007 403.251404 783.809998 405.226501 3979.590088 413.192596 8337.049805 413.266602 7714.5 415.180206 9028.370117 417.225311 22266.779297 422.287292 340.880005 424.167786 674.789978 426.146698 362.929993 430.153107 619.289978 431.158813 2376.969971 433.152313 16986.410156 441.234192 1483.369995 444.1651 365.190002 445.181 2068.620117 447.199188 4762.850098 452.237915 293.459991 455.23999 1070.540039 457.174805 732.559998 459.167206 1007.359985 459.203308 1603.949951 461.176514 4712.540039 468.218506 1737.550049 473.178589 944.73999 474.181396 136.929993 474.25 180.699997 484.191711 149709.46875 499.139587 538.719971 500.166504 1030.109985 500.269104 233.139999 500.321198 845.349976 503.262787 1755.439941 505.247406 2826.050049 507.267395 4544.02002 525.15979 711.02002 528.214417 115.660004 529.24408 4302.169922 539.132019 2570.080078 549.480713 121.0 550.28833 405.089996 559.246704 1697.660034 562.228577 432.809998 567.129883 1259.300049 569.168518 2317.0 576.512695 314.790009 581.453613 365.640015 584.198303 314.790009 593.383301 787.140015 612.487427 167.929993 615.264709 559.549988 626.799927 161.0 646.28302 660.02002 654.151794 444.850006 654.606323 183.580002 660.3479 536.940002 674.296387 301.149994 680.367126 961.549988 684.657593 257.440002 689.338684 3184.580078 691.337585 2832.330078 693.439026 1687.25 699.487976 413.540009 702.521606 145.960007 704.261719 400.320007 705.363892 964.5 708.685913 110.0 709.312683 3785.620117 716.531982 223.990005 729.382812 17844.480469 733.317017 1197.369995 737.327576 3056.629883 738.328979 655.080017 738.698486 110.190002 740.337219 1229.52002 741.33783 4130.669922 749.350525 3523.629883 751.34613 7339.279785 751.908691 286.399994 END IONS BEGIN IONS TITLE=CCMSLIB00010007836 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aeginetic acid 5-O-beta-D-quinovoside [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@]2(CCCC([C@@]2(/C=C/C(=C/C(=O)O)/C)O)(C)C)C)O)O)O INCHI=InChI=1S/C21H34O8/c1-12(11-14(22)23)7-10-21(27)19(3,4)8-6-9-20(21,5)29-18-17(26)16(25)15(24)13(2)28-18/h7,10-11,13,15-18,24-27H,6,8-9H2,1-5H3,(H,22,23)/b10-7+,12-11+/t13-,15-,16+,17-,18+,20-,21-/m1/s1 INCHIAUX=IJMGPKZDOWELNX-ZJSZOSQXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007836 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007836 SCANS=140 77.037804 2703.870117 79.053596 2900.669922 81.069199 2893.310059 91.053596 16916.419922 93.069504 6726.259766 95.048798 1831.849976 95.0849 6369.310059 97.063904 424.0 103.053596 1930.079956 105.069298 18770.900391 107.048798 887.940002 107.0849 8263.629883 108.056503 521.01001 109.064102 4611.609863 109.1007 6971.899902 111.043198 4118.0 111.080399 1077.540039 111.115997 361.450012 113.059303 876.5 115.053703 8312.719727 116.060799 3527.929932 117.069199 6516.310059 119.084999 31520.390625 121.064301 11730.129883 121.100601 13016.490234 123.079803 14619.410156 125.058601 637.140015 125.095802 1208.819946 127.054001 1525.319946 128.061401 5556.859863 129.069305 10158.549805 131.049103 1196.050049 131.085007 29570.369141 133.064606 1908.140015 133.100601 30117.009766 135.079895 16666.310547 135.116501 4960.850098 137.059097 2322.040039 137.095306 8165.620117 139.074493 892.549988 141.069199 5190.279785 142.076797 4657.609863 143.084793 7818.419922 144.057297 1577.329956 145.064194 6494.97998 145.100601 43064.359375 146.070908 2329.219971 147.080002 12114.570312 147.116196 17230.740234 149.059097 2365.570068 149.095505 10666.360352 151.074707 4316.850098 152.061203 3407.409912 153.090302 1389.22998 154.075394 673.619995 155.069 1690.540039 155.084793 10539.549805 157.063995 1029.589966 157.100494 14703.669922 158.072098 4310.609863 159.079895 31972.330078 159.116302 17298.5 160.086105 7136.819824 161.095398 7607.259766 161.132004 3081.830078 163.074799 37218.730469 163.111404 2290.469971 163.147903 1881.48999 165.090302 23406.929688 165.128006 411.399994 167.068893 528.929993 169.100693 7589.259766 171.079895 3582.449951 171.116196 13196.860352 173.095596 31612.910156 173.131897 24313.419922 175.111099 28035.519531 177.0905 25883.669922 177.126602 1424.22998 177.163498 2142.570068 181.030106 752.75 181.1008 562.719971 182.108398 10518.25 183.113205 1908.119995 185.095398 3295.52002 185.132401 2438.070068 186.1035 4865.290039 187.0569 1707.160034 187.110992 15178.519531 187.147507 70836.109375 189.126694 1871.079956 189.162796 7140.879883 191.106003 4004.959961 191.142502 8804.299805 193.121399 2619.709961 195.117798 643.119995 197.131805 52929.769531 199.111206 909.5 200.118896 7365.040039 205.120697 559.559998 205.158203 20660.910156 207.031693 948.880005 209.154205 527.719971 213.126801 1333.27002 215.142395 337696.09375 227.092697 785.150024 229.087494 288.579987 233.122696 2183.120117 233.153 503230.71875 235.096802 788.960022 239.090897 833.440002 245.119202 1520.790039 248.141205 706.409973 251.163498 121712.007812 255.134796 12921.389648 257.101593 1312.550049 257.171387 1420.060059 260.08551 933.669983 261.09259 2390.5 261.13269 743.900024 262.147491 3110.459961 262.649292 1315.26001 263.127289 1314.560059 269.173889 1926.209961 270.136292 38095.289062 270.638397 11185.179688 271.100006 1967.829956 273.052612 615.710022 273.145386 245201.21875 275.09079 1236.76001 278.007904 1376.880005 278.096008 1095.280029 279.139893 1361.030029 280.095612 174.740005 283.168091 148.100006 286.065186 5857.02002 289.074005 1297.75 289.110413 18530.289062 291.155701 42084.609375 292.023407 649.210022 293.101593 3591.27002 295.187103 1470.400024 297.18399 1076.359985 304.076385 2193.899902 305.083099 3364.310059 306.090515 8267.299805 306.249603 415.859985 307.084808 5351.049805 307.121887 4086.939941 309.096008 16878.640625 310.098297 4572.120117 315.194611 2001.930054 322.085785 13866.150391 325.178192 1536.449951 331.119293 814.390015 333.160614 3145.199951 335.146912 1616.290039 339.1073 1942.829956 342.092285 658.219971 343.162903 1216.910034 343.190399 1557.0 343.666901 316.320007 344.181 2196.810059 344.682892 984.090027 346.086609 1215.859985 349.1315 6491.75 351.088196 666.549988 352.17041 66377.273438 352.671997 24870.990234 353.100311 485.25 360.101593 8144.370117 360.155212 589.820007 361.199402 6814.839844 363.248901 5479.890137 364.096405 9614.719727 365.102905 8726.889648 374.117188 4112.27002 378.111908 17352.830078 379.116302 5640.52002 379.211212 11364.629883 382.054993 435.619995 382.109894 1445.939941 382.258392 595.099976 383.169403 3561.73999 391.122986 461.410004 395.118103 210.460007 396.125702 610.27002 397.221893 9266.620117 401.142303 516.51001 402.113312 542.059998 403.166992 1304.26001 409.131989 968.570007 410.183807 615.159973 415.23349 4586.060059 418.173615 3341.399902 418.675293 1529.140015 419.134796 1668.77002 419.205292 2106.129883 420.240204 769.48999 421.180786 1005.590027 421.239899 12451.269531 425.701202 584.859985 430.160095 321.26001 432.123413 664.130005 432.258911 68162.671875 434.204712 27090.470703 434.706787 10958.55957 437.170288 12737.629883 437.214294 3227398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007837 PEPMASS=325.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=zawadskinolide A [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1[C@@H]2C/C=C(\[C@H](C[C@@H](/C(=C/[C@@H]2OC1=O)/CO)OC(=O)C)O)/C INCHI=InChI=1S/C17H24O6/c1-9-4-5-13-10(2)17(21)23-16(13)6-12(8-18)15(7-14(9)20)22-11(3)19/h4,6,10,13-16,18,20H,5,7-8H2,1-3H3/b9-4-,12-6+/t10?,13-,14-,15-,16-/m0/s1 INCHIAUX=XKDIQABGHTWXMA-IOEUNVDNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007837 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007837 SCANS=141 67.053497 962.280029 77.037804 9719.730469 79.053398 11040.799805 81.069099 8603.650391 83.048103 1712.349976 89.037804 1782.199951 91.053596 76928.632812 93.069099 13437.959961 95.048599 7802.490234 95.084602 5142.180176 97.064201 3488.169922 102.045898 4175.439941 103.053497 14203.820312 105.069298 111321.882812 107.048698 8833.30957 107.084801 14523.419922 109.064201 18035.460938 115.053703 192037.3125 117.069199 147093.6875 119.048698 3361.27002 119.084999 92768.109375 121.064301 45220.671875 121.100403 8741.019531 123.0429 766.48999 123.079903 8247.620117 125.059502 1137.670044 126.045898 6209.069824 127.053703 53617.980469 128.061493 305853.6875 129.068695 198195.171875 130.076004 78534.15625 131.048706 19373.869141 131.067505 978.869995 131.0849 339259.28125 133.064102 17068.820312 133.100494 47979.828125 135.044006 1147.48999 135.079803 15638.209961 135.115799 2729.820068 137.058899 3289.360107 139.053696 6147.410156 141.069397 219069.65625 143.0849 424064.75 144.056396 21208.259766 145.064194 95414.289062 145.100601 822673.125 145.2099 2319.969971 147.079803 94037.71875 147.115402 19086.890625 148.119507 1911.599976 149.059006 5099.899902 149.095398 23567.400391 149.131897 2413.879883 150.046204 2242.620117 151.053696 8156.799805 151.074905 7477.049805 152.061401 56518.289062 153.0504 1316.079956 153.069199 202751.234375 153.090698 1543.400024 155.0849 471273.1875 157.064407 24341.880859 157.100204 206045.21875 158.071899 98293.203125 159.079697 241915.375 159.116104 151763.046875 161.059204 6473.169922 161.095398 88062.40625 161.131805 26318.570312 163.0746 11274.490234 163.110794 16466.230469 163.147705 6619.339844 165.069397 35989.890625 165.090393 8601.290039 167.084503 35117.570312 168.057999 648.090027 168.0923 166576.875 169.0979 43274.289062 170.070099 1559.069946 171.079895 100209.929688 171.116302 143911.90625 173.057999 5945.560059 173.095505 731078.375 173.132004 1134195.75 173.214706 1215.969971 173.251694 7584.160156 174.066895 1705.98999 175.074005 5690.009766 175.109695 28307.839844 177.090607 12370.290039 177.127502 7085.5 178.076508 5187.160156 179.069504 1356.25 181.064301 10784.150391 181.100403 11159.450195 183.078598 7139.430176 183.116196 578440.75 185.057999 467.23999 185.095398 12552.089844 185.130798 30166.330078 186.102997 23363.109375 186.135895 3649.679932 187.0746 10006.849609 187.110703 31931.820312 187.146805 819.570007 189.090393 27884.669922 189.126694 134078.03125 190.093597 1906.280029 191.070099 5651.870117 191.106003 81198.351562 191.142395 58625.789062 195.079605 3432.76001 195.114807 584.880005 196.087402 13576.870117 197.080795 28692.089844 197.132706 657.559998 199.111206 31584.630859 200.082993 485.130005 201.090393 5475.120117 201.126694 845625.0 201.2556 239.119995 203.106003 21935.859375 203.140305 32314.519531 205.084396 2055.159912 205.121704 30767.769531 207.100403 2309.02002 207.137405 4882.850098 209.078796 2073.860107 211.111099 95370.953125 213.124298 2529.48999 214.097504 2895.850098 217.121704 258259.828125 219.137207 462093.0625 221.116302 3780.620117 225.125397 1059.400024 229.095001 4565.169922 229.121704 953192.5625 235.132095 128261.632812 241.122406 589.789978 243.1362 5689.959961 244.139404 496.910004 245.116394 4673.97998 247.094696 7398.029785 247.132202 1692114.75 247.276199 2684.610107 254.246002 1885.469971 255.136703 705.01001 259.132202 1384.839966 261.147705 4256.100098 265.142792 461062.40625 268.262085 247.119995 269.152802 876.710022 271.132507 4486.470215 280.162903 171.880005 282.278687 17159.859375 285.150299 1467.689941 289.142609 20121.109375 299.121887 662.73999 307.15329 213590.546875 315.128693 900.659973 325.111389 1753.829956 END IONS BEGIN IONS TITLE=CCMSLIB00010007838 PEPMASS=325.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=zawadskinolide C [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1[C@@H]2CC[C@]3([C@@H](O3)C[C@@H](/C(=C/[C@@H]2OC1=O)/CO)OC(=O)C)C INCHI=InChI=1S/C17H24O6/c1-9-12-4-5-17(3)15(23-17)7-13(21-10(2)19)11(8-18)6-14(12)22-16(9)20/h6,9,12-15,18H,4-5,7-8H2,1-3H3/b11-6+/t9?,12-,13-,14-,15-,17-/m0/s1 INCHIAUX=OOQGTALDVAAYQA-NLUJDXHUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007838 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007838 SCANS=142 65.037399 949.400024 67.053596 2840.98999 77.037804 14265.629883 79.053497 16884.630859 81.0327 756.809998 81.069099 10501.450195 83.0485 2642.01001 85.063599 460.959991 89.037804 851.940002 91.053596 64665.378906 93.069199 20810.759766 95.0485 7935.140137 95.084801 19325.519531 97.064201 6572.259766 97.099602 954.52002 102.045502 1910.77002 103.053497 11584.480469 105.031898 822.47998 105.069298 91703.882812 107.0485 11361.889648 107.0849 28294.070312 109.028198 301.299988 109.064201 11058.339844 109.100601 6316.009766 111.043503 2853.040039 111.079597 4112.450195 115.053703 103744.5625 117.069199 89363.8125 119.048401 2767.050049 119.084999 63486.390625 121.064301 40857.738281 121.100601 15254.269531 123.043701 7902.299805 123.079803 22314.970703 125.059097 5748.470215 125.095497 3087.439941 126.046204 3273.409912 127.053703 30108.400391 128.061493 177836.96875 129.068604 103354.039062 130.075897 34612.339844 131.048706 12723.429688 131.067596 888.900024 131.085007 222395.828125 133.027893 1185.219971 133.064194 23058.789062 133.100601 58402.480469 135.043304 2907.75 135.079803 35356.519531 135.116104 10400.139648 137.058899 6502.390137 137.095703 10059.570312 139.053696 1647.839966 139.074905 3005.22998 141.069397 122017.4375 143.0849 238823.8125 144.056503 8430.589844 145.064194 53945.039062 145.100601 395594.09375 147.0439 927.440002 147.079697 38991.140625 147.115906 26327.740234 149.059006 16497.279297 149.095596 37123.78125 149.132095 7883.75 150.046005 978.22998 151.037994 1610.660034 151.074905 8243.639648 152.061493 26886.849609 153.069199 87103.492188 153.090393 1896.599976 154.075699 27801.650391 155.048401 2194.830078 155.064606 911.830017 155.0849 209182.5625 157.064194 15351.69043 157.100296 95348.609375 158.071793 22118.890625 159.079803 109055.226562 159.116196 114853.460938 161.059402 6050.240234 161.095398 81378.96875 161.131897 8831.370117 163.0746 10909.05957 163.110901 32168.669922 163.147797 19716.050781 165.068893 21679.330078 165.090103 6144.109863 165.127594 546.359985 167.084503 21620.789062 168.092194 95147.976562 169.064407 7074.609863 169.098694 39631.179688 171.079803 128422.460938 171.116592 26010.029297 173.059402 9956.009766 173.095505 291587.15625 173.132004 325618.6875 175.074203 9064.219727 175.110794 46028.679688 175.146194 10403.389648 177.053101 819.969971 177.090302 18734.390625 177.126801 18154.009766 178.076508 4762.810059 179.070007 2662.48999 179.105392 1682.300049 181.064301 11105.200195 181.100494 9971.150391 183.078796 6469.859863 183.116302 296633.59375 185.057495 856.719971 185.095505 95512.257812 185.131302 21812.310547 187.074905 23162.570312 188.114807 4906.27002 189.090302 82173.09375 189.126907 15114.910156 191.069901 2629.27002 191.105896 93944.523438 191.142593 98655.382812 193.082703 2987.469971 195.080002 3554.060059 196.087402 18465.550781 199.0746 3496.840088 199.111298 25758.800781 200.200104 4421.720215 201.090805 8363.219727 201.126694 610376.0625 201.256699 418.410004 203.106094 22602.759766 203.140305 21063.820312 205.085098 3751.629883 205.121704 23570.390625 207.101196 9654.870117 207.136002 789.820007 209.153198 720.869995 211.111206 110877.546875 213.089493 1132.339966 214.098099 3964.110107 215.104706 2824.350098 215.142395 342.589996 217.121704 23223.25 219.099701 5463.810059 219.137299 691503.875 221.116196 3527.419922 223.132507 1338.140015 229.085907 2857.97998 229.121704 651434.0 229.259506 334.100006 232.107697 540.530029 233.115799 2778.51001 235.132401 8681.339844 237.147903 16057.709961 243.136902 1988.160034 247.035294 924.48999 247.101303 4677.339844 247.132202 907015.0 247.276093 1443.98999 253.118607 1539.109985 261.147705 5364.660156 265.142914 797151.0625 265.291199 464.230011 267.069092 707.039978 271.131805 1782.040039 275.110596 1413.640015 275.610687 311.149994 279.158295 2453.449951 283.122192 977.179993 283.153687 32274.300781 284.114014 386.700012 288.15921 240.279999 289.142303 6755.649902 292.124908 763.75 297.11499 757.109985 303.089813 20336.609375 307.15329 89779.460938 313.102997 240.309998 314.126495 3849.98999 314.627289 814.609985 320.113708 253.369995 323.058502 696.559998 325.110901 4598.680176 END IONS BEGIN IONS TITLE=CCMSLIB00010007839 PEPMASS=297.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=cryptotanshinone [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C INCHI=InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 INCHIAUX=GVKKJJOMQCNPGB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007839 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007839 SCANS=143 109.027702 488.329987 111.043503 1147.0 114.0457 479.359985 115.053902 6271.299805 117.069397 828.929993 121.028503 1627.77002 126.046204 567.619995 127.053299 3042.639893 128.061493 9077.410156 129.068802 5530.879883 131.085602 556.849976 139.054001 5540.100098 141.069595 19463.269531 142.041 3053.149902 143.048706 12465.759766 143.084793 7314.279785 145.064102 1423.01001 150.046204 3888.810059 151.053802 8035.950195 152.0616 63009.75 154.075806 10870.379883 155.048996 7650.930176 155.084793 20046.089844 157.064301 11660.889648 157.100601 8965.950195 159.079697 1193.199951 162.045197 517.049988 163.053802 15685.070312 165.069595 166325.21875 167.047806 974.869995 167.084595 57583.980469 168.056702 4626.890137 169.064301 14558.450195 169.100693 38928.070312 170.071396 5843.890137 171.045105 1662.47998 171.079895 18490.130859 171.115997 2837.51001 173.059692 965.679993 174.047104 710.25 175.053696 1251.300049 176.061905 35996.320312 178.077301 220006.875 180.057007 840.219971 180.090805 32492.619141 181.064407 32583.349609 181.100693 133951.390625 182.070206 7954.859863 183.045105 1152.579956 183.080002 54444.378906 183.116394 16941.640625 184.051498 3343.110107 185.059296 13687.599609 185.095596 62839.660156 187.110992 7658.220215 188.060699 1103.180054 189.069397 41461.621094 190.076294 25658.919922 191.0849 71603.242188 192.057205 1188.420044 192.090897 29619.279297 193.064606 36436.671875 193.1008 218715.6875 194.071503 28035.179688 195.080002 105025.382812 195.115799 51691.371094 196.050903 533.5 196.085098 20375.099609 197.059402 45366.910156 197.095703 163391.46875 197.130905 1555.099976 198.065903 45275.300781 199.037003 730.869995 199.109604 8620.429688 200.079895 2222.820068 202.077393 38688.449219 203.084793 57986.679688 204.091507 52466.800781 205.064804 26296.580078 206.106598 10093.519531 207.039993 668.320007 207.0802 197921.46875 207.116302 21167.679688 208.051804 573.840027 208.124207 87841.0625 209.059799 15467.830078 209.095596 391424.1875 209.1315 65750.757812 209.225906 285.769989 210.066101 3747.139893 210.099594 65601.929688 211.039001 1119.880005 211.074997 94238.796875 211.109604 21480.630859 211.146103 1722.5 212.045303 3371.23999 212.080002 18669.599609 213.054092 21921.859375 213.090393 36392.320312 213.126007 916.950012 213.163605 978.789978 216.081604 2364.98999 217.101105 12125.610352 218.0728 3358.0 218.108398 62250.679688 219.080093 46569.078125 219.115097 37824.378906 220.047195 721.429993 220.085907 14750.040039 221.059402 152331.90625 221.095795 472119.75 221.131805 3688.459961 223.043793 632.909973 223.0746 70446.890625 223.110306 162045.5 223.147797 258017.015625 224.046097 3820.959961 225.053802 13401.5 225.090607 101836.09375 225.125702 4145.990234 226.061707 29037.880859 227.070007 239142.65625 227.106506 23939.859375 227.142807 29970.080078 228.073593 31670.210938 229.085007 47490.910156 233.054092 365.660004 233.095505 25308.380859 233.132095 163160.390625 234.067093 11933.799805 235.049103 963.820007 235.074997 169656.484375 235.111893 34547.480469 235.145905 7177.589844 236.082108 145179.984375 236.119202 273963.21875 237.054001 4220.279785 237.0905 560753.125 237.126404 283614.03125 238.0616 8982.080078 238.096497 305373.84375 239.069901 358563.0625 240.111801 40439.058594 241.085205 175961.328125 241.158997 8869.69043 243.117294 8919.929688 245.095901 6184.540039 246.103607 67881.25 247.110107 39701.371094 248.082993 2329.580078 249.061798 2723.620117 249.090698 410415.65625 249.127594 9531.759766 250.097595 573487.125 251.067795 3719.530029 251.1427 4585604.5 251.241592 696.599976 251.289307 85609.289062 251.331406 3875.300049 251.384995 9222.339844 251.444595 8347.19043 251.498093 1575.680054 251.595001 761.950012 252.076904 7340.100098 253.052399 1404.75 253.085693 293807.90625 253.120804 7558.970215 254.061096 12411.990234 254.093399 2959542.5 254.240295 53538.089844 254.282303 1688.900024 254.3358 2893.340088 254.396606 1461.280029 254.450195 222.839996 255.098297 929181.5 255.138 11559.25 261.127106 276876.0625 263.106506 63263.609375 264.085907 1500.920044 264.114014 750112.5625 264.263702 280.529999 267.070404 2745.179932 267.101288 596206.6875 267.250214 509.600006 268.0755 6352.700195 268.108887 2390600.75 268.259491 23237.0 269.153412 195679.96875 277.122192 16063.700195 279.100006 26769.669922 279.137695 4783883.0 279.291992 77721.75 279.336212 3583.669922 279.392487 8555.030273 279.455902 5825.459961 279.513489 606.669983 279.614594 402.570007 281.116211 40508.488281 282.092285 11210.120117 282.124786 2829532.0 282.279388 32793.640625 282.322693 259.910004 282.378998 511.149994 284.131195 53132.839844 286.061188 239.080002 286.1008 332.600006 287.5737 481.390015 295.567993 307.799988 296.140411 120369.703125 297.0672 19607.970703 297.110199 65030.121094 END IONS BEGIN IONS TITLE=CCMSLIB00010007840 PEPMASS=279.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=dihydrotanshinone I [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C INCHI=InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 INCHIAUX=HARGZZNYNSYSGJ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007840 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007840 SCANS=144 109.027802 1570.699951 115.053902 35764.671875 119.012299 3823.610107 127.053703 1728.76001 128.061493 4973.399902 129.067596 1076.420044 131.0849 2120.76001 137.022995 5686.220215 139.053894 10779.110352 141.069504 304658.125 143.083496 2522.77002 151.053802 7598.560059 152.061493 52390.640625 154.074402 4262.439941 155.048492 1009.840027 155.085098 53697.859375 159.0802 15005.910156 161.038101 1146.420044 162.045105 1741.920044 163.054001 33388.828125 165.069595 447159.6875 167.048996 1004.650024 167.082993 56965.921875 168.056595 3163.429932 169.042099 4061.649902 169.064407 1080038.125 169.183304 9110.160156 174.046494 940.179993 175.053207 1898.540039 176.061905 41100.019531 178.077301 85806.578125 179.048599 3725.590088 179.085007 246076.359375 180.091003 80486.6875 181.064804 5499.97998 181.100494 234862.578125 182.069901 1481.160034 183.116699 5434.629883 185.037704 1509.530029 186.045502 2463.860107 187.053894 89989.320312 189.045303 3711.73999 189.069595 1070105.125 189.195496 6106.439941 190.0495 6840.379883 190.076996 2481775.5 190.204193 38820.738281 190.240005 1510.780029 190.286804 3326.399902 190.339294 2427.840088 192.056793 12853.94043 192.091003 163250.0 194.072205 95966.976562 194.103897 5274.459961 195.043304 6090.600098 195.116394 82423.132812 197.059097 7904.029785 197.123703 339.660004 200.061707 23862.089844 202.077393 625562.75 203.048492 1658.790039 204.056503 7276.220215 204.091797 210840.703125 205.036407 2211.350098 205.065201 42986.179688 205.1008 4362131.0 205.190399 1341.689941 205.233093 105307.828125 205.270599 12229.370117 205.319702 24389.519531 205.373596 20912.369141 205.422104 5141.370117 205.509003 3586.870117 206.104401 881528.8125 207.080002 24094.560547 208.087799 77573.296875 208.117905 9618.480469 209.095703 911524.9375 209.226807 1096.800049 210.067398 2142.320068 210.099197 153600.546875 213.069504 27896.919922 214.076797 42708.800781 215.085098 759329.3125 217.064301 9198.820312 217.099197 51555.320312 218.045395 4101.100098 218.072296 1433735.25 218.207306 4678.419922 220.048706 1713.530029 221.059402 45332.660156 221.0923 7980.419922 222.066803 66097.359375 223.047302 1395.949951 223.074905 423970.8125 223.111496 87218.296875 231.080307 23718.029297 232.087799 114551.226562 233.060898 27100.589844 233.095795 9847293.0 233.191498 7402.439941 233.236893 219770.375 233.277603 37922.730469 233.330002 63082.761719 233.386795 54917.699219 233.438507 22196.109375 233.479095 2701.570068 233.531097 15435.679688 233.585495 1595.859985 233.639099 335.220001 233.919006 389.429993 236.0466 1335.459961 236.082504 67930.328125 236.111404 16090.679688 237.055405 9923.290039 237.090698 1067142.125 237.2314 666.23999 238.060898 6591.410156 242.096497 877.47998 243.080399 37265.769531 245.059402 88438.859375 246.038696 1693.48999 246.0672 674368.5625 246.127396 1697.51001 249.054596 31324.759766 251.070099 503681.1875 251.106293 950861.25 256.11261 4660.009766 259.075409 6549.939941 260.082397 12452.389648 261.053711 36547.800781 261.090912 14309492.0 261.191406 31671.019531 261.240204 343888.0625 261.283813 67396.632812 261.339294 109038.132812 261.3992 93389.882812 261.454315 44660.601562 261.497101 18026.339844 261.55191 36277.28125 261.609802 10489.919922 261.665314 1574.209961 261.814087 1103.890015 262.027802 3965.370117 263.06839 18573.609375 263.199799 171.619995 264.078094 405605.5 264.105194 8164.660156 274.122711 1994.48999 275.00061 488.299988 278.99469 6413.220215 279.060089 47023.71875 279.101593 19464732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007841 PEPMASS=409.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ginkgolide A [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-VKMVSBOZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007841 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007841 SCANS=145 91.053802 2851.139893 93.069298 3025.419922 95.0849 19051.619141 97.028702 393.600006 99.079803 429.079987 103.053902 534.349976 105.069199 6412.649902 107.084999 3074.699951 109.063904 1304.02002 111.043602 883.98999 111.0802 8038.310059 113.095802 13708.219727 115.0541 10587.790039 116.059502 1707.719971 117.069397 5893.97998 119.048798 3673.550049 119.084999 11635.040039 120.0886 771.960022 121.064102 2972.72998 121.100601 4781.299805 123.043701 1494.689941 123.080101 3862.100098 125.023102 857.950012 127.038597 3991.550049 127.053703 4099.919922 128.061707 16485.310547 129.068802 12475.339844 130.076096 2899.820068 131.085007 12513.030273 133.064301 7852.77002 133.100906 6254.779785 135.080002 4387.669922 136.075897 1949.599976 137.022202 861.859985 137.059097 2779.159912 139.053604 1096.76001 141.069794 31463.119141 143.0336 1482.109985 143.084793 26929.929688 145.100601 25451.619141 147.043396 6728.5 147.080093 14340.410156 147.116394 6808.089844 149.059296 3877.060059 149.095398 2579.649902 150.045807 1342.790039 151.038406 1270.949951 151.053604 1709.310059 151.075195 1690.439941 151.075195 1690.439941 152.061798 15848.330078 153.052902 971.030029 154.076401 6696.629883 155.0849 26392.689453 157.064407 15642.25 157.100693 53496.671875 159.0439 6680.22998 159.080002 30131.330078 159.116501 29406.759766 161.059402 20096.699219 161.095901 13414.620117 161.131805 3797.219971 163.038605 8793.410156 163.053894 1513.069946 163.075104 5141.25 165.052994 3706.909912 165.069305 25557.660156 167.0849 22921.689453 168.056305 976.179993 169.064102 14184.589844 169.100601 34385.210938 170.070206 4340.839844 171.043396 5245.589844 171.080002 40732.878906 171.116592 23249.449219 173.059494 18960.109375 173.095505 51018.730469 174.063904 2687.709961 175.038498 10266.410156 175.074997 22689.75 175.111099 20142.900391 176.060806 1572.72998 177.054504 16838.169922 177.090698 5433.830078 177.127197 2904.409912 178.057404 985.01001 178.077301 9809.839844 179.084503 23916.619141 180.091003 6581.100098 181.048004 3591.75 181.064407 12451.320312 181.100601 28431.730469 183.043396 505.880005 183.079895 26927.199219 183.116302 19004.759766 185.059097 20112.570312 185.095596 77124.078125 185.132202 8970.759766 186.063904 2367.23999 187.038193 3921.51001 187.074905 63496.609375 187.111206 69035.40625 187.147705 2655.169922 189.054703 19145.349609 189.0905 42602.640625 189.127106 8087.22998 190.075897 1092.72998 191.070007 9274.969727 192.035904 628.679993 193.048904 4407.950195 193.121796 32857.5 194.072205 1150.130005 194.108307 12473.240234 195.079895 17870.130859 196.086807 6411.959961 197.040497 1011.549988 197.058807 10138.219727 197.095596 63677.261719 197.132095 35970.050781 198.065308 2530.899902 198.1008 14187.889648 199.074997 50493.699219 199.111206 56803.980469 199.147797 18200.689453 201.054306 16760.570312 201.090393 85164.382812 201.126999 12513.459961 202.075394 1605.040039 203.033401 10045.650391 203.070297 35342.121094 203.106003 35029.878906 203.145096 2110.060059 204.0923 1550.349976 205.049301 34430.769531 205.121704 2587.0 206.108597 2689.939941 207.064606 7248.459961 207.080399 8037.669922 207.116196 28503.960938 209.041107 651.349976 209.095703 88149.820312 209.131805 61885.03125 211.074799 27622.769531 211.147995 17042.019531 212.116501 8014.439941 213.054092 18491.359375 213.090607 87642.953125 213.126999 33348.359375 215.069901 45606.308594 215.106094 81126.398438 215.142899 22641.779297 217.048996 21457.480469 217.085693 61686.539062 217.121796 13184.070312 217.158493 9663.509766 218.125504 199.75 219.065506 9933.240234 219.117096 14221.120117 220.087708 3024.73999 221.081497 31917.990234 221.130997 9104.049805 222.102997 33042.378906 223.074493 11284.929688 224.117294 4934.72998 225.053406 9178.839844 225.0905 124707.1875 225.126907 104909.203125 226.130905 15971.320312 227.070099 31584.990234 227.106201 134250.828125 227.142502 143595.15625 229.048798 47471.828125 229.121597 39370.160156 229.158295 14000.150391 231.064606 28194.650391 231.137299 9769.459961 233.044495 7020.22998 233.080795 20885.529297 233.116806 18699.980469 233.153503 1967.640015 235.058197 7321.810059 235.110199 65874.59375 236.081894 1213.660034 237.090607 22429.080078 237.126907 206907.859375 238.057205 286.149994 238.097702 14588.379883 239.033997 448.549988 239.106293 104030.710938 239.142105 45150.71875 240.0728 245.330002 241.049698 6662.75 241.160507 1602.76001 242.125702 6532.580078 243.028397 1313.560059 243.064194 47012.648438 243.101196 86624.601562 243.137497 132884.8125 245.080704 56322.359375 245.117004 38504.140625 245.153 62724.300781 246.084595 4113.0 247.059296 67919.84375 247.132996 6387.490234 247.170395 895.429993 249.075302 397782.28125 249.125107 2319.97998 251.054398 8016.540039 252.113403 1463.329956 253.049606 5997.879883 253.085297 89779.226562 253.121994 422317.09375 254.053207 945.049988 255.100998 56414.238281 255.137405 336495.8125 257.044495 11963.490234 257.117493 38680.449219 257.151794 31845.650391 259.132812 36226.589844 260.063202 2285.620117 261.039612 3227.639893 261.074707 21043.720703 261.111908 38282.21875 261.147797 20363.630859 262.116211 2846.330078 262.151489 2815.679932 263.06131 8215.480469 263.061493 5412.97998 263.105591 132992.875 263.132996 1333.869995 263.16391 2355.800049 265.069794 4868.109863 265.121704 168372.140625 266.092896 3188.800049 267.101013 18702.369141 267.137299 23690.470703 268.068909 400.799988 270.081207 1003.960022 271.060211 27700.929688 271.132507 450796.4375 273.07489 14823.139648 273.111694 196017.15625 273.147888 170245.453125 274.076599 1427.709961 275.054688 29787.289062 275.127411 27712.630859 277.070404 10044.25 277.143188 32426.400391 279.049194 2061.75 281.049408 477.600006 281.080109 16651.550781 281.116791 625813.625 283.132202 446139.4375 284.102692 1855.660034 285.038788 2530.550049 285.111694 31261.669922 285.147186 49560.289062 287.091003 81930.671875 289.070892 34732.410156 289.143097 337877.34375 290.073792 3977.620117 291.099213 67715.21875 293.065796 8498.540039 293.116211 29489.539062 294.085785 1503.140015 295.092102 2739.439941 299.055786 2247.02002 299.090912 16337.839844 299.127411 1590148.875 301.106598 59895.320312 303.049591 9751.080078 303.085907 59981.628906 303.122711 31404.259766 304.157898 1608.849976 305.065399 8017.620117 307.08139 3389.97998 307.116394 59884.96875 307.155609 11671.0 309.111786 495189.96875 312.096802 174.020004 312.130707 17303.130859 313.071899 411.859985 317.065704 56885.910156 317.138 1272252.5 319.093994 26663.039062 319.117798 32749.939453 321.059906 10843.900391 322.1651 605.049988 323.077301 993.039978 327.088806 3716.350098 327.122406 1724545.625 327.287994 157.759995 329.100006 3735.929932 330.102295 235.690002 331.080688 5743.22998 331.117706 84896.953125 332.083405 366.059998 335.076691 8284.290039 335.14859 246199.078125 337.106903 61164.53125 345.133087 3162037.75 345.304108 7545.060059 350.157196 1539.300049 355.066986 1987.119995 355.117401 393290.40625 363.106689 4474.410156 363.143585 1382520.625 363.316406 359.269989 373.128113 1135233.625 382.158691 483.320007 391.138702 622064.3125 409.051605 10324.400391 409.103088 51345.429688 409.149597 26185702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007842 PEPMASS=849.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ginkgolide B [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 INCHIAUX=SQOJOAFXDQDRGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007842 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007842 SCANS=146 105.069298 1181.410034 109.064201 736.830017 113.095802 4938.620117 117.069199 3416.580078 123.043602 309.049988 127.0383 2301.969971 127.053703 2745.719971 130.0755 1508.699951 131.048599 2216.320068 131.085007 4992.660156 133.064194 4067.570068 135.043594 2191.179932 139.054092 744.450012 141.069595 17844.779297 143.048599 1390.030029 145.028107 1578.459961 145.064407 25626.400391 146.105103 1334.310059 147.116501 2332.959961 150.046707 935.919983 151.054398 2429.639893 154.076294 3316.689941 155.047806 1252.680054 155.084702 13978.019531 157.064407 8391.679688 158.104507 3069.5 159.043701 4130.279785 161.022598 1334.420044 161.131805 741.02002 163.038101 7455.410156 163.055298 1431.930054 163.0746 2704.47998 163.110703 1406.619995 165.051804 462.079987 165.069397 15285.870117 168.057205 1040.709961 168.092896 2506.100098 169.064407 6038.029785 170.071304 2351.120117 171.043396 4068.949951 171.116302 8686.219727 173.022995 1300.209961 175.038605 8092.120117 175.111206 8354.450195 177.017899 944.059998 177.054398 16858.410156 178.077103 4996.220215 179.033096 2985.159912 183.079803 17421.25 185.059204 13223.459961 185.095505 44989.839844 185.132202 3976.110107 187.037994 3332.290039 187.075104 33665.71875 187.148102 1542.589966 189.017807 3526.100098 189.054306 12270.080078 189.070801 2223.97998 190.093597 503.559998 191.033096 12863.219727 191.086197 2588.98999 191.105896 5714.5 193.013702 232.279999 193.049393 4314.879883 194.071198 258.049988 195.029404 1033.209961 195.116104 8985.389648 196.086594 3306.290039 197.042404 2074.969971 197.059692 7081.129883 199.038193 6962.790039 199.074707 23077.150391 201.018204 2147.97998 201.054092 16718.300781 201.090393 37274.769531 203.033295 5436.890137 203.144302 487.059998 204.074203 1504.719971 205.012497 1338.869995 205.085403 6127.470215 207.028503 18528.070312 207.079895 4503.77002 207.115906 12048.919922 209.058899 802.26001 211.038605 4884.040039 211.074707 19858.5 213.054306 10271.019531 213.0905 66288.90625 213.126907 13941.200195 214.130997 1750.959961 215.033707 4324.180176 215.069901 25032.970703 217.012604 1028.219971 217.048706 13662.969727 219.028397 5701.899902 219.101593 25828.380859 221.044205 16773.800781 223.023499 1616.339966 223.074402 8341.490234 223.111298 19486.199219 225.052505 3491.600098 227.033707 9826.269531 227.069794 19578.230469 229.085602 85024.453125 231.028397 835.580017 231.064301 15515.349609 231.101105 58176.238281 231.1371 6334.950195 233.044403 8399.879883 233.1539 6118.470215 235.059296 5373.169922 236.081604 909.25 237.053299 1275.849976 239.069107 16047.639648 241.012802 914.219971 241.085602 62530.050781 241.121902 41822.851562 242.054398 1960.449951 243.030807 238.330002 243.064102 19481.839844 243.101105 48668.410156 245.044205 26627.509766 245.080505 42761.0 247.096497 38403.078125 249.039001 3983.169922 249.113602 7172.22998 249.147507 556.469971 251.069595 9616.030273 251.106201 34828.039062 253.049698 2247.669922 255.028503 4179.359863 255.063995 7731.220215 257.044098 8674.780273 257.0802 159402.828125 259.02179 1201.959961 259.059814 14371.580078 259.095703 86395.867188 259.132599 34073.5 261.039093 2107.699951 261.075195 12794.830078 261.111511 21437.640625 261.147797 27157.900391 263.054993 7337.459961 266.093597 875.0 267.06369 5566.02002 269.044312 2080.0 269.080109 27777.980469 269.116913 90627.023438 271.0961 51877.628906 273.03891 39912.5 273.075012 13150.490234 275.054413 21985.369141 275.091003 282059.25 277.031311 1090.880005 277.07019 6186.009766 280.071686 417.269989 280.104797 6414.080078 283.025696 387.320007 283.059814 2705.560059 283.095703 11206.570312 285.075409 38165.0 287.055115 8623.830078 287.09079 49737.441406 287.127411 91367.453125 289.106598 77831.1875 291.049805 7040.02002 293.111786 7162.52002 295.085114 1235.640015 297.038086 631.099976 297.0755 20686.359375 297.111694 150840.578125 299.055115 511.529999 301.034088 13295.509766 301.070404 20745.990234 302.111115 1747.569946 303.085907 47560.050781 303.122314 21398.839844 305.064789 5965.350098 305.101501 320891.5 305.138611 20189.240234 308.158386 518.380005 309.061096 883.51001 311.091003 2284.340088 313.07019 586.849976 313.105286 1379.040039 315.048798 4105.509766 315.085693 23031.539062 315.122314 236396.859375 319.044586 46421.960938 319.116302 15413.469727 321.096588 132103.359375 321.133392 1011.080017 323.075195 1255.920044 323.148285 606.469971 325.106689 149584.40625 329.065002 4518.819824 329.101013 4212.950195 331.081085 2619.050049 333.060211 9363.290039 333.095703 3457.76001 333.132996 119148.976562 335.090393 12096.950195 335.11319 9751.450195 337.055206 68200.4375 341.092499 802.590027 343.11731 316628.46875 347.073212 2439.080078 347.111603 30696.099609 349.091309 3343.070068 349.124603 1381.119995 351.070007 2936.72998 351.106415 3030.580078 351.143311 44371.058594 353.101593 70525.703125 361.091003 4280.990234 361.127899 1356965.5 361.303101 580.400024 369.153107 707.650024 371.112305 249656.90625 379.138702 196700.640625 389.122986 409322.4375 397.148712 1965.349976 407.133606 373025.21875 425.00061 6612.100098 425.042114 6888.419922 425.093414 44331.628906 425.144409 16798490.0 425.271606 11205.290039 425.334991 403754.1875 425.391205 74349.023438 425.4617 126286.429688 425.537994 108379.9375 425.608704 53378.800781 425.663788 15589.269531 425.732513 38975.730469 425.806702 7343.629883 425.882294 1365.180054 426.074585 8770.209961 426.256989 343.029999 426.794006 863.580017 430.160706 1294.449951 443.160004 107394.546875 457.170288 2773.02002 466.171814 3101.98999 470.202087 22403.859375 472.608307 129.800003 484.180695 6460.52002 497.184692 216.789993 498.233704 9713.099609 512.214294 826.349976 524.213806 6988.819824 524.257874 316.790009 529.17572 645.799988 532.219482 2381.179932 560.211609 144.070007 585.233704 1007.299988 594.231873 227.360001 622.322388 569.890015 667.403015 187.789993 680.401123 351.630005 706.417297 1272.920044 835.118286 369.190002 849.205811 51839.820312 849.282776 7508377.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007843 PEPMASS=881.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ginkgolide C [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O INCHI=InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1 INCHIAUX=AMOGMTLMADGEOQ-PYLUGNSCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007843 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007843 SCANS=147 115.053703 1120.22998 128.062103 1267.219971 135.043198 612.070007 139.038193 412.25 141.068497 518.809998 145.064102 1329.949951 147.043594 1308.959961 147.080093 1501.280029 149.022797 4064.919922 149.059601 3024.110107 152.061493 649.109985 155.033096 240.289993 155.085205 317.049988 157.064194 1790.400024 157.100098 813.429993 159.043396 884.190002 159.080505 1049.310059 161.059204 1695.939941 163.0383 2112.780029 165.017807 1954.869995 165.053802 1341.619995 167.032394 675.320007 171.116699 365.940002 173.059006 3785.719971 173.095505 1901.51001 174.063599 350.769989 175.038696 2391.580078 175.074799 8681.759766 177.018494 943.210022 177.054092 21255.460938 179.106293 852.72998 185.059692 4160.060059 185.132706 860.059998 187.038803 2439.449951 189.054001 7575.609863 190.0578 546.630005 190.097794 3062.590088 191.033493 4339.419922 191.069794 3386.290039 195.028397 15477.679688 195.065308 1813.26001 197.095398 634.289978 198.102203 430.790009 199.074097 1386.76001 199.110901 782.590027 201.018295 523.619995 201.054092 11941.25 201.090607 2274.909912 201.126205 1440.859985 203.033295 2119.129883 203.069702 19578.349609 205.048904 24024.509766 207.064697 3480.060059 207.101501 1596.98999 209.044006 2124.679932 211.038605 1697.589966 211.076096 794.619995 211.111496 1958.719971 213.054199 6497.140137 213.126801 6390.799805 214.057404 788.890015 215.033401 3220.48999 215.106293 1343.619995 217.048904 6361.899902 217.085602 2815.0 217.121002 324.920013 218.054596 619.25 219.028107 4001.889893 219.064896 14390.219727 219.1017 1233.459961 220.0345 897.690002 221.044098 5191.02002 222.048706 182.220001 223.024796 643.190002 223.059692 6654.009766 223.110794 2459.840088 227.034103 276.029999 227.070206 1269.310059 227.106201 1509.5 229.049103 22177.099609 229.085205 2326.280029 229.121597 3888.780029 231.064407 21469.410156 231.101105 2593.209961 231.137695 7457.209961 233.044006 38524.070312 233.116898 487.029999 233.151398 495.399994 235.058701 3432.610107 237.038803 6669.939941 237.074097 1742.890015 239.106293 4357.720215 241.086197 659.059998 241.122101 10196.549805 242.124298 1783.930054 243.028595 1967.449951 243.064606 858.070007 243.100296 1649.310059 245.0811 2381.27002 245.116302 1300.719971 246.048706 711.599976 247.022797 1023.640015 247.059601 57895.570312 247.095596 2330.909912 247.132507 2333.879883 249.039307 1645.040039 249.074997 6968.220215 251.054596 45590.820312 251.105698 2048.070068 254.090607 272.640015 255.100906 729.01001 257.044098 24186.410156 257.080811 1907.060059 257.116913 11736.209961 259.059113 5764.939941 259.095093 1066.689941 259.132385 16347.139648 261.039093 17333.439453 263.091095 2042.060059 263.129913 199.929993 265.070007 21548.140625 265.104187 489.23999 267.048096 532.190002 267.100586 8392.070312 270.120209 1258.780029 271.024109 884.98999 271.058807 764.080017 271.095886 1851.349976 273.074707 1437.880005 273.111511 2032.040039 275.054688 53381.46875 275.127289 12289.259766 277.142609 6440.370117 279.0495 35605.859375 279.095306 2993.560059 283.080994 1587.859985 285.037903 1755.650024 285.111786 17347.080078 287.127411 27493.289062 289.033691 3930.340088 289.10611 1833.099976 291.049408 831.909973 293.065186 42593.75 293.102997 829.780029 293.138 3031.810059 295.093414 8320.160156 297.060486 4470.580078 297.110992 6480.72998 299.092102 1425.969971 301.106598 1746.099976 303.049713 8088.339844 303.122406 40348.328125 307.044495 136541.546875 307.117615 1386.030029 311.075806 19964.570312 313.106598 18923.580078 316.126099 800.130005 317.101807 1146.310059 319.117188 1681.630005 321.060303 34315.199219 321.096588 1339.689941 321.13269 45272.480469 323.06601 939.47998 323.091705 4115.689941 324.071014 750.330017 325.054993 355737.8125 331.0448 2443.820068 331.11731 54410.390625 334.136688 832.159973 335.039001 1135.540039 335.076202 2081.070068 335.112396 1179.569946 337.126892 796.210022 339.070709 24055.109375 339.108795 2154.409912 339.143707 2101.590088 341.101593 10322.830078 349.05481 12147.730469 349.127899 111958.046875 353.049988 146794.890625 357.079987 1020.580017 359.112396 40925.210938 362.130402 1085.829956 365.122711 539.190002 366.130707 25063.939453 367.065796 19958.939453 367.138092 82613.296875 369.095612 3063.300049 371.062714 1091.25 377.122894 107054.726562 385.076508 36161.910156 387.107208 15718.320312 395.133392 380671.5625 405.117798 111402.882812 413.144806 2313.800049 423.128815 75911.226562 441.088104 32539.160156 441.139191 9072285.0 441.266388 1348.380005 441.333496 183117.75 441.390198 24139.339844 441.461609 48805.371094 441.539886 40567.710938 441.612091 9097.830078 441.670105 1466.060059 441.737488 5821.669922 441.813293 905.429993 444.234406 319.820007 446.152313 513.429993 459.158112 152823.59375 473.165894 2941.169922 474.168213 497.670013 482.16571 3344.060059 486.196991 23609.699219 500.176605 7785.879883 513.17749 1183.349976 514.22821 13137.919922 528.209717 1175.550049 540.208923 7635.569824 548.213318 2843.840088 576.159973 305.609985 576.209229 416.929993 601.231201 763.580017 610.229919 232.399994 629.283325 466.589996 638.318604 644.830017 683.400085 1203.449951 722.411072 1494.359985 880.893677 1431.939941 881.192383 29615.119141 881.272522 6624750.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007844 PEPMASS=467.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=leosibirinone A [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC(=O)[C@]([C@@]23CC[C@@]4(O3)C[C@@H](OC4)OC)(C)OC(=O)C)C INCHI=InChI=1S/C25H38O8/c1-15(26)31-19-8-9-22(5)17(21(19,3)4)12-18(28)23(6,32-16(2)27)25(22)11-10-24(33-25)13-20(29-7)30-14-24/h17,19-20H,8-14H2,1-7H3/t17-,19+,20+,22-,23-,24+,25+/m0/s1 INCHIAUX=LKSFITIHGZYUMQ-CWAWTUSFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007844 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007844 SCANS=148 67.0532 3710.22998 77.037697 2729.159912 79.053497 4268.890137 81.0326 12248.360352 81.069298 4700.529785 83.048203 800.090027 91.053596 11680.969727 93.069298 8546.469727 95.048599 26129.009766 95.084999 11911.019531 97.064201 1789.839966 103.053703 3205.689941 105.069298 28066.269531 107.048599 5116.819824 107.0849 17555.900391 109.064301 22599.539062 109.1007 9557.129883 111.043297 1184.920044 111.079803 2792.350098 113.059303 622.97998 115.053802 13276.969727 117.069199 8422.719727 119.049202 1408.48999 119.084999 52049.039062 121.064301 23742.949219 121.100601 60300.980469 123.043602 31811.039062 123.079903 23133.669922 123.116302 14813.990234 125.059502 1782.689941 125.095497 2286.469971 127.053902 2863.449951 128.0616 13893.209961 129.069 15722.589844 131.048798 6439.839844 131.085007 20671.529297 133.064407 22551.240234 133.100693 44503.699219 135.043503 801.780029 135.080002 25304.599609 135.116302 35072.378906 137.059097 6116.339844 137.095505 9805.549805 137.131897 5223.759766 139.053406 712.049988 139.075302 2046.959961 139.111893 1944.01001 141.069595 27442.25 143.0849 26581.119141 144.056 680.900024 145.064301 56706.519531 145.100601 50083.179688 147.043594 777.710022 147.080002 38223.03125 147.116394 21038.099609 149.059296 7269.640137 149.095505 22396.349609 149.132095 6290.830078 150.045898 634.590027 151.074799 28364.089844 151.111298 5803.970215 151.147797 1506.780029 152.061493 9193.049805 153.090897 1318.400024 155.085007 34744.410156 157.063904 6828.859863 157.100494 49897.121094 159.043503 961.27002 159.080002 22049.890625 159.116302 69438.34375 161.059204 86154.710938 161.095795 32493.800781 161.131805 14485.429688 163.074402 5310.259766 163.111206 107644.703125 163.1474 3185.840088 165.069199 30105.960938 165.090393 6588.120117 165.126694 10224.820312 167.084793 27657.599609 167.105698 824.140015 168.056702 1073.689941 169.064301 4203.919922 169.100601 41981.011719 170.070694 2000.699951 171.079895 22085.429688 171.116302 77059.773438 173.059494 1561.780029 173.095596 37318.378906 173.131897 73943.609375 175.074402 10011.730469 175.111298 47259.089844 175.147598 149687.578125 176.061203 1169.459961 177.090698 23714.039062 177.126999 32636.320312 178.076904 5941.649902 179.070404 63367.671875 179.105804 1689.47998 179.141907 1896.630005 181.064606 7088.700195 181.100494 48042.28125 181.121704 1649.800049 183.079498 20459.439453 183.115997 41505.828125 185.059402 907.97998 185.095596 50170.429688 185.131897 55250.609375 187.074905 9563.459961 187.110992 36265.910156 187.1474 24645.259766 189.090302 7910.080078 189.126801 45574.570312 189.162903 4140.879883 191.083496 4522.939941 191.106293 5077.22998 191.142502 84880.1875 192.091904 3720.52002 193.084198 9633.910156 193.100693 13114.120117 193.122299 3767.189941 193.158096 373118.0625 194.071503 1325.0 194.108398 7694.569824 195.080002 8331.679688 195.115997 39033.859375 196.0858 4014.02002 196.122299 12982.730469 197.0952 25936.960938 197.131897 205038.21875 198.067093 234.130005 199.074799 3749.629883 199.111099 48880.890625 199.147293 43245.789062 200.080399 891.799988 201.089401 10111.150391 201.126801 59593.769531 201.163193 8630.019531 203.084503 4791.709961 203.106293 9248.179688 203.142502 126811.9375 205.064499 531.559998 205.100693 3105.47998 205.121506 2524.52002 205.156006 5461.77002 206.1082 5728.97998 207.080994 2710.72998 207.115906 25463.339844 208.087402 4074.639893 209.095306 64178.929688 209.131805 42445.75 209.154205 3351.620117 210.136597 7374.899902 211.111099 33917.839844 211.147705 94852.0625 212.081802 1383.089966 213.089798 7455.240234 213.126801 48436.179688 213.163101 28650.660156 215.106003 23588.800781 215.142502 73355.632812 215.1772 1521.170044 216.070999 317.519989 216.090897 1040.52002 217.121506 4085.52002 217.158096 16434.199219 219.078705 1317.97998 219.096802 1003.289978 219.115707 9536.700195 219.137207 19564.589844 219.173203 1219.48999 221.094604 7249.859863 221.132004 31519.490234 221.154099 11672.030273 223.110901 97139.5 223.147705 62385.929688 224.152496 9739.889648 225.0896 2034.369995 225.163406 29499.410156 226.132294 9501.879883 227.105392 21080.070312 227.142395 59293.578125 227.178696 19461.789062 229.121506 14801.209961 229.158295 85543.96875 229.194595 1164.319946 231.100601 3034.76001 231.116501 4228.669922 231.137207 3626.159912 231.173004 7596.919922 232.0849 1572.02002 233.124802 7135.819824 233.124802 7404.75 233.154205 10521.610352 234.102707 793.719971 235.110001 7695.120117 235.146698 59053.160156 235.171097 2741.199951 236.117798 5121.819824 237.125793 27287.160156 237.149597 171464.34375 238.131607 7293.319824 238.167999 10157.169922 239.105103 2831.350098 240.147903 17810.259766 240.184402 557.869995 241.121704 32566.460938 241.158203 139161.4375 241.194504 17711.589844 242.162201 22979.550781 243.102798 391.230011 243.137405 35710.339844 243.172806 11243.299805 245.114807 4101.850098 245.153 6833.439941 245.188995 6811.689941 246.139801 9755.0 247.061096 466.529999 247.096802 879.48999 247.140701 1971.290039 247.169205 22162.570312 249.126694 6450.160156 249.1483 6976.720215 250.134598 16744.0 251.105301 992.599976 251.142105 21672.109375 251.178406 91081.476562 253.072296 2154.75 253.117004 2874.120117 253.158203 142267.21875 253.193405 4699.720215 254.128601 4653.689941 254.283905 1486.329956 255.067093 909.27002 255.137497 28119.070312 255.173599 126035.046875 256.299194 25304.060547 257.153015 20927.339844 259.132294 5305.950195 259.168915 115909.78125 259.2052 2558.560059 261.115112 1060.800049 262.094208 464.799988 263.163696 73196.882812 264.150787 26847.410156 265.179901 1195.150024 267.137299 11546.929688 267.174713 8460.040039 269.15329 36642.71875 269.189392 302093.34375 271.131287 4537.290039 271.168793 86106.65625 272.294098 37506.871094 273.148712 2772.72998 273.184296 73626.898438 275.163696 4236.830078 277.157501 1818.410034 279.173798 521858.4375 282.161194 30144.109375 283.204895 1112.369995 284.294006 11841.519531 285.147491 4914.72998 285.185089 5417.419922 287.163788 80038.507812 287.200104 72354.75 289.109497 1170.719971 289.179413 142496.75 291.055115 238.639999 293.192505 851.5 295.169006 5237.459961 297.153412 7523.549805 297.184296 1926677.75 297.342896 8505.730469 300.195801 3944.810059 301.215088 1946.76001 304.175293 281.579987 306.181396 337.299988 307.084991 594.530029 307.191803 7919.200195 308.2005 1095.439941 311.09079 317.679993 311.201813 5716.72998 313.179504 24984.259766 314.30249 1590.170044 315.15921 5425.779785 315.195099 1447402.5 315.358185 2583.469971 317.105591 1226.680054 318.206696 3090.75 321.183014 15477.490234 325.21579 11182.469727 326.30481 6908.600098 327.192993 1032.849976 329.174103 14822.080078 329.21109 39851.328125 331.190002 37832.929688 332.315399 40317.578125 333.12851 1687.540039 333.628113 245.0 334.2099 2432.360107 334.284393 232.600006 339.194611 74961.898438 343.119812 1884.030029 343.226196 13033.969727 345.167206 1172.959961 346.213104 755.919983 347.113098 1374.400024 347.183899 11118.5 347.221191 187211.796875 349.129211 5168.029785 349.200806 88891.882812 355.186005 2615.790039 355.243805 651.799988 355.244202 464.910004 356.22699 271.859985 357.166809 2289.01001 357.205597 660400.625 358.310303 4068.570068 367.18631 630.700012 367.229706 1813.170044 369.114197 5199.859863 369.203308 73334.296875 373.200897 3986.129883 375.216187 623055.0 377.12851 1351.689941 378.220398 1535.5 378.33371 673.900024 379.125305 553.75 382.123413 322.75 382.176208 143.789993 382.669098 172.729996 383.220001 2525.060059 385.238403 8095.799805 386.120911 1359.079956 387.124512 2479.189941 388.127411 1241.430054 389.124908 3529.949951 389.2323 21938.410156 391.123596 895.51001 391.211914 19384.570312 393.22641 33602.390625 396.220795 411.630005 398.120087 128.779999 399.216705 6287.240234 401.138489 1779.219971 403.140686 20721.029297 403.248596 8542.94043 403.677094 560.059998 406.235596 7609.47998 407.242493 379549.15625 409.223206 28155.669922 415.208496 6000.160156 417.226898 176329.96875 417.710999 199.649994 418.724915 298.109985 419.691803 687.659973 423.147308 1532.280029 424.246002 3938.370117 426.716003 880.070007 429.134399 3707.26001 429.224304 689035.375 431.132996 12975.290039 433.683685 428.269989 434.132202 318.899994 435.164398 1204.640015 435.237915 60978.269531 435.703613 130.0 437.144989 1279.030029 442.142487 490.579987 442.196014 362.119995 443.241486 548.22998 445.191193 8996.429688 445.258911 2093.439941 446.138611 3747.669922 448.697601 335.299988 448.738403 1050.619995 449.147491 2003.140015 449.252502 16834.539062 449.699402 1469.420044 450.135315 1703.060059 452.263092 1524.790039 453.248291 12243.80957 456.225189 12192.879883 456.726715 4540.490234 459.700714 270.059998 460.163605 742.98999 460.206787 1030.390015 460.709412 963.210022 461.162109 5196.399902 461.255096 1662.030029 462.694611 151.339996 463.162598 43153.96875 463.268799 14375.769531 463.713715 7009.089844 465.160004 25925.349609 465.213196 6765.609863 466.256897 4859.740234 END IONS BEGIN IONS TITLE=CCMSLIB00010007845 PEPMASS=1213.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=2-deacetoxytaxinine B [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C INCHI=InChI=1S/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1 INCHIAUX=OBBKIKZFVSBXJQ-QJKHZRRKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007845 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007845 SCANS=149 77.037903 1720.849976 79.053703 2202.310059 81.032898 337.970001 81.069199 1245.109985 91.053802 6482.689941 93.069603 4238.129883 95.085098 3781.929932 97.064003 2716.070068 103.053703 25006.240234 105.069298 44284.160156 107.048599 722.02002 107.085098 5841.390137 108.080498 2639.340088 109.064201 2794.370117 109.1008 3937.719971 111.079597 2445.340088 115.053802 10092.360352 117.069504 5010.350098 119.084999 35254.839844 121.064499 4506.720215 121.1007 7924.950195 123.0802 8463.889648 125.095497 3405.26001 126.046303 588.049988 127.053596 2915.530029 128.061493 14670.219727 129.068695 12002.280273 131.048798 122357.59375 131.085205 16000.049805 133.064301 5111.790039 133.100693 22867.160156 135.080093 10058.0 135.116394 3856.570068 137.095596 12291.849609 139.053894 1753.569946 139.075394 1121.0 141.069504 31685.789062 143.085007 36579.328125 144.056305 813.309998 145.064102 5868.299805 145.100601 27330.349609 147.080002 11588.879883 147.116394 7539.870117 149.059998 345.529999 149.095596 21063.800781 150.046005 1273.449951 151.053497 4031.870117 151.074295 909.77002 151.110992 5429.589844 152.0616 33464.78125 153.090393 2009.109985 154.076096 6505.689941 155.084793 40683.421875 157.064102 5666.140137 157.100693 55448.800781 159.080093 21373.029297 159.116302 23999.800781 161.059494 605.369995 161.095795 30002.029297 161.132004 2686.959961 163.053894 5744.109863 163.0746 1621.959961 163.111099 6382.609863 165.069504 66639.90625 167.084793 33394.289062 168.0578 587.799988 169.064896 2177.070068 169.100494 58454.050781 170.071396 911.890015 171.0802 16652.169922 171.116302 57375.980469 171.148193 1032.780029 173.095596 31905.240234 173.132004 13713.490234 175.074295 1197.290039 175.111298 16685.689453 176.061996 7789.859863 177.090607 5818.459961 177.127808 1915.599976 178.077194 22483.189453 179.084595 34203.070312 179.107193 1294.109985 180.0914 15456.69043 181.064606 4848.290039 181.100494 61584.550781 183.079697 8684.80957 183.116196 51445.671875 185.095596 32301.380859 185.131897 24978.710938 187.053894 2120.530029 187.075699 828.330017 187.111206 28404.080078 187.147598 9582.370117 189.069504 22330.640625 189.091003 2800.01001 189.126801 8996.780273 191.084702 30442.460938 191.106094 13236.480469 191.143204 756.969971 193.100403 48174.519531 194.071793 2165.399902 195.079803 9050.700195 195.116196 96864.609375 195.155396 428.059998 196.085999 3711.51001 196.121201 22053.330078 197.095505 18888.410156 197.132004 54815.980469 199.0746 1423.670044 199.111298 47229.558594 199.147705 14492.570312 200.061295 449.769989 201.089096 2416.620117 201.126801 15481.419922 201.162506 1871.410034 202.077499 13784.80957 203.106293 5623.279785 203.144806 1253.290039 205.064301 382.940002 205.100403 11878.919922 205.121796 2432.120117 206.1082 19049.150391 207.0802 2785.389893 207.116104 66890.820312 208.087494 6410.930176 209.095398 37670.769531 209.131897 118701.726562 210.1362 22183.080078 211.076797 454.519989 211.111298 40721.679688 211.147598 74618.890625 212.083099 370.890015 213.068405 746.719971 213.090393 12611.629883 213.126907 62859.96875 213.162506 8528.759766 215.106506 3545.639893 215.142593 19634.169922 216.090897 7976.430176 217.122192 2351.51001 218.107605 1627.949951 219.080093 2107.449951 219.116196 16556.849609 219.174194 1082.380005 220.123596 13581.709961 221.094803 3958.389893 221.131805 69639.65625 222.102295 8783.259766 222.138397 63181.691406 223.111206 58982.421875 224.116501 13990.570312 224.152206 5935.419922 225.126801 80824.28125 225.163406 29759.960938 226.097702 722.849976 227.105698 16115.589844 227.142303 54615.949219 227.178802 17353.859375 229.099197 1709.400024 229.120895 2646.600098 229.158905 5702.560059 231.115997 13825.379883 233.0961 945.539978 233.1315 7276.620117 234.101898 1434.329956 235.110107 12279.019531 235.147705 50274.0 236.154404 25686.560547 237.127106 63638.550781 237.163193 203079.046875 238.132004 15128.69043 238.166901 35606.710938 239.105499 2646.860107 239.142502 206332.0625 239.177399 17188.179688 241.121704 29525.199219 241.157394 13604.120117 241.194595 26922.900391 243.137207 4078.919922 243.173599 3227.290039 245.110901 715.359985 245.131302 1185.369995 245.1884 226.809998 246.139999 25382.730469 247.1091 408.220001 249.126801 20943.460938 249.163803 10725.959961 251.142502 15300.780273 251.178894 287968.40625 253.119705 1835.680054 253.158401 138027.53125 254.129303 4427.75 255.137604 36978.03125 255.173996 130327.382812 257.153198 38782.46875 259.207794 241.559998 260.155609 217.830002 261.163391 111465.226562 263.142487 4518.620117 264.150299 29795.75 265.119385 556.97998 267.137787 3445.159912 267.174194 24273.419922 269.116608 1709.180054 269.153503 5701.390137 269.189514 402528.03125 271.132111 1976.040039 271.168915 37130.660156 273.148499 17743.330078 273.184998 9668.360352 277.1586 1854.23999 279.092896 2815.629883 279.14389 5676.410156 279.174011 1287770.5 279.327393 641.640015 281.153015 23737.560547 283.1315 885.059998 285.184509 5305.759766 287.164093 3699.679932 287.200287 11061.549805 293.189697 7537.180176 295.168793 6931.959961 297.148804 34695.148438 297.184601 3223462.0 297.343414 39006.011719 297.388885 492.01001 297.446899 583.609985 300.194611 5935.819824 303.174011 4331.569824 311.200592 14228.129883 313.179199 1209.160034 315.19519 295703.15625 320.200104 698.590027 321.184204 21845.929688 329.210693 5485.129883 334.212585 419.799988 339.195007 384829.90625 341.174713 21146.820312 345.171509 1052.819946 357.169098 3109.669922 357.205811 1039801.4375 357.380096 543.960022 358.507904 151.929993 359.184692 44834.109375 367.20639 481.799988 369.183197 3688.0 371.225311 3904.110107 373.180786 3349.449951 375.216309 288479.75 381.219208 5083.910156 387.194885 5720.330078 399.216888 330146.25 409.21521 4986.580078 417.186096 3357.209961 417.227295 1014553.125 417.415009 633.880005 427.226593 31593.820312 445.237305 251207.78125 459.191193 10137.009766 459.238007 2822435.25 459.435699 26294.380859 459.49469 265.390015 469.239105 778.719971 487.248199 88046.882812 505.258789 19230.070312 547.213928 26526.779297 547.269409 5795861.5 547.485779 87930.078125 547.549011 4642.430176 547.627991 13216.629883 547.715515 8499.780273 547.796997 881.059998 547.860413 467.820007 547.937317 618.02002 548.409302 476.48999 549.15802 2153.26001 552.283081 808.969971 607.291077 137335.671875 633.750671 493.140015 638.330505 1324.140015 652.348389 326361.34375 680.380127 2667.560059 681.383423 846.630005 694.362122 783.72998 706.394714 9490.950195 714.366028 3739.209961 737.327576 384.950012 804.471497 1716.719971 808.267883 699.109985 907.61261 162.059998 985.576111 1082.829956 1005.497986 1372.359985 1039.701294 94.0 1065.52063 2892.23999 1213.57251 449254.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007846 PEPMASS=805.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=stevioside [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007846 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007846 SCANS=150 85.027496 19912.990234 91.037697 1585.339966 97.027702 7939.339844 99.043297 876.580017 109.027702 4044.679932 119.084396 1566.449951 121.100304 2572.629883 125.095596 365.0 127.0382 28508.660156 145.048904 134283.28125 161.131805 1481.810059 163.059402 158070.890625 171.116196 1637.089966 173.131897 2900.129883 189.162994 609.169983 191.142303 3144.679932 197.130997 304.920013 199.057404 636.210022 205.069595 744.890015 205.121796 193.679993 207.136795 197.740005 223.081894 355.140015 223.148499 302.619995 227.178497 3802.629883 229.070099 555.099976 231.210403 1110.73999 241.069702 3181.560059 245.153702 747.429993 247.080994 2421.830078 253.070007 4300.549805 259.168213 913.080017 261.027893 479.600006 265.194885 1805.810059 271.080597 16572.619141 275.992096 1516.930054 289.091095 67779.09375 307.102203 5358.930176 318.138397 452.579987 318.642914 232.449997 319.19101 5463.870117 325.078003 3337.25 325.112305 1240583.75 325.277588 2799.0 341.206299 219.270004 341.644897 240.279999 342.138885 1489.579956 343.124908 651.460022 345.237396 1350.949951 347.093994 2447.090088 349.07019 1223.969971 350.23761 598.919983 362.237488 1506.47998 365.222107 202.669998 367.226013 160.479996 376.029602 377.070007 385.132812 3211.120117 394.265594 153.179993 399.168304 1387.790039 399.667603 441.98999 408.670197 191.0 413.262085 662.98999 415.125397 279.459991 422.168213 13285.400391 422.670013 4657.060059 430.653412 137.630005 433.134613 870.200012 451.144287 13135.910156 469.154999 8599.639648 487.115295 1940.329956 487.165405 706296.625 487.365692 213.25 487.666107 242.160004 498.301697 231.960007 503.194885 24438.160156 503.261902 844.669983 503.696503 9409.870117 509.146393 9660.660156 511.180695 590.159973 511.683014 148.0 512.68042 360.0 514.121094 707.690002 514.625305 170.449997 525.113892 596.380005 526.334106 385.290009 532.222595 2441.860107 534.190308 1031.319946 535.19751 3377.909912 536.08551 117.480003 540.076416 8728.089844 550.160278 1122.969971 560.257019 774.719971 565.243225 408.73999 565.746887 286.720001 568.191284 1031.72998 568.690918 591.659973 574.234497 215.619995 576.203674 1620.949951 607.311279 3012.98999 613.197205 11319.730469 619.434875 1968.709961 631.208618 2563.419922 640.454773 505.829987 643.83728 182.330002 646.271484 1104.02002 646.776123 642.440002 647.342224 486.480011 649.218384 550346.9375 649.44751 221.389999 649.717529 837.299988 657.265625 122.330002 657.761597 177.110001 660.358398 1348.449951 662.812622 123.230003 665.313293 2060.189941 665.749023 159.479996 667.231995 589.549988 670.290405 161.460007 671.200989 3800.209961 672.736511 754.929993 673.231201 1902.079956 694.266113 1343.780029 696.244202 17953.039062 699.252991 4714.160156 722.308411 144.0 724.360779 887.549988 724.862488 632.26001 727.299683 2135.330078 727.804993 1218.079956 730.243408 2586.780029 730.746094 1343.359985 738.28833 810.27002 738.787292 230.509995 743.328491 682.030029 743.829773 373.630005 746.777771 199.899994 750.813599 176.050003 751.317505 506.320007 752.597107 252.929993 753.756592 275.929993 754.260376 2696.219971 754.760071 1324.5 757.24469 408.959991 775.250488 3276.540039 793.261719 1664.530029 802.500977 98.059998 END IONS BEGIN IONS TITLE=CCMSLIB00010007847 PEPMASS=277.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=tanshinone I [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C INCHI=InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3 INCHIAUX=AIGAZQPHXLWMOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007847 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007847 SCANS=151 108.080101 3173.040039 115.053497 1842.099976 128.061996 640.640015 139.054306 584.099976 141.069397 18836.529297 150.045898 2743.389893 151.053696 6706.870117 151.111893 264.579987 152.061493 17478.269531 153.0681 7718.0 155.085098 1103.569946 159.079697 716.200012 163.053604 3636.51001 165.069595 22047.119141 167.084396 4865.140137 169.064301 61339.25 174.046097 1029.26001 175.052994 2118.52002 176.061707 67359.671875 178.077194 870195.875 178.199707 7281.169922 181.064606 1802.819946 185.058701 312.809998 187.053696 3272.610107 189.069397 59357.851562 192.056396 1102.630005 192.092194 37886.960938 193.0616 3681.780029 193.100601 513837.84375 193.2276 1227.949951 194.103897 84918.953125 195.079697 1886.369995 200.061401 4358.959961 201.069305 6842.549805 202.077194 121701.15625 203.084503 230881.765625 204.058701 644.669983 205.064301 42308.789062 205.098404 8244.799805 206.071793 122239.898438 211.038696 1550.709961 215.084793 2258.98999 216.056793 1820.930054 218.072205 4437.490234 218.097595 375.01001 219.079895 23734.310547 221.059799 13450.540039 221.095505 288834.40625 222.098907 51961.320312 223.074402 718.640015 229.064499 468.589996 230.071304 1371.560059 231.079895 318753.5 231.172607 236.080002 233.059296 17065.089844 234.0401 829.700012 234.067001 398968.4375 242.0952 663.070007 244.051498 1120.869995 247.075104 8982.549805 248.082703 155589.703125 249.057404 14708.980469 249.090393 4622878.0 249.187103 1008.869995 249.236099 75607.421875 249.277893 4935.740234 249.331406 9534.620117 249.391006 7115.0 249.444397 1136.800049 249.540405 636.859985 250.0242 1238.060059 252.099503 5356.600098 258.066895 807.570007 259.074799 108138.953125 261.054413 7425.149902 262.062012 210152.03125 272.106506 420.329987 275.07019 1772.699951 276.023193 583.590027 276.077515 7169.890137 277.048401 19847.140625 END IONS BEGIN IONS TITLE=CCMSLIB00010007848 PEPMASS=295.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=tanshinone II A [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C INCHI=InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 INCHIAUX=HYXITZLLTYIPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007848 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007848 SCANS=152 115.0541 2136.639893 127.053596 759.23999 128.061203 2377.300049 129.069 2058.570068 139.054199 2343.320068 141.069199 5988.339844 143.048294 2012.369995 143.084702 1810.150024 150.046097 3191.830078 151.053696 8472.910156 152.061493 45127.359375 154.075302 3881.110107 155.048706 1396.359985 155.085098 9788.05957 157.062698 707.890015 157.099899 1074.949951 161.038498 263.019989 162.046295 382.890015 163.053696 15189.580078 165.069397 84315.132812 167.084595 27548.390625 168.056396 1849.060059 169.063904 4156.209961 169.100403 6441.359863 170.073502 2357.679932 171.116196 2499.280029 174.046494 1256.859985 175.053604 2035.359985 176.0616 54409.191406 178.077103 158003.53125 179.084305 182037.890625 181.064301 25215.75 181.099792 17047.060547 183.079895 30338.550781 183.115204 1750.170044 185.057907 235.419998 185.095398 6682.790039 186.0448 371.589996 187.053604 18744.830078 189.069305 210916.6875 191.0849 377133.875 192.056305 2324.5 193.064102 4886.620117 193.099701 88853.84375 194.071701 4281.27002 195.080002 42675.480469 195.116104 11877.94043 196.087006 51884.660156 197.059601 7045.069824 197.131195 3095.199951 199.074203 14755.139648 202.076996 35758.710938 203.084106 45749.230469 205.064407 42513.640625 205.100693 102776.90625 206.072006 127217.796875 206.108307 547113.375 206.239807 1702.329956 207.079697 491138.25 207.113495 124916.828125 208.052704 309.880005 209.059006 6542.370117 209.094498 52572.121094 210.065994 2435.379883 211.074905 18367.140625 211.108093 5087.990234 211.147598 17788.810547 212.0793 2425.100098 213.069504 5392.75 215.085205 48285.738281 216.092407 105751.710938 217.098206 38762.28125 218.072296 19202.359375 219.042496 1221.829956 219.079895 269768.65625 219.115799 12157.849609 220.086899 421509.3125 221.059097 2731.909912 221.131897 474445.03125 222.067001 11479.019531 223.074707 149519.1875 223.110703 18200.339844 225.053497 14454.0 225.089996 45321.878906 225.126694 126781.320312 227.070099 44598.988281 230.109894 1997.75 231.080093 11170.269531 231.116302 221115.875 233.055206 1392.560059 233.095398 128713.023438 234.067093 132739.765625 234.103302 906508.4375 234.243607 1597.199951 235.048294 4151.720215 235.074799 1289424.5 235.213303 656.869995 236.1129 19920.160156 237.053696 11570.339844 238.061401 25866.349609 238.097 49222.238281 239.068695 20408.300781 239.142593 22648.759766 241.102493 480.369995 243.0802 4310.970215 244.087601 28417.449219 245.059296 454.790009 245.094894 24615.220703 247.074905 107973.007812 247.111893 22183.910156 248.082397 341906.15625 249.089401 320294.15625 249.126801 4541585.0 249.225204 480.459991 249.272797 79417.21875 249.314896 1557.219971 249.367493 3387.129883 249.427307 3486.199951 249.481506 636.700012 250.059998 3247.23999 251.069901 239550.765625 251.103806 9463.349609 252.047699 5444.75 252.077499 2345143.25 252.115097 20155.279297 252.138397 1732.089966 252.177002 226.470001 252.222702 6918.089844 255.091095 5391.109863 259.111298 318622.96875 261.090698 104832.570312 262.065704 5725.589844 262.098297 1954116.375 262.246796 10132.049805 264.075592 1240.51001 265.085388 407866.0 266.062592 5190.169922 266.093109 1648458.0 266.242615 2161.5 267.137604 132748.625 269.103302 577.929993 275.105591 31166.730469 277.084808 32946.679688 277.121796 8648276.0 277.225586 3121.919922 277.275696 169879.75 277.320404 25252.560547 277.377197 43347.410156 277.439209 37607.929688 277.495911 12470.509766 277.540405 1218.109985 277.596588 8420.0 277.656006 785.469971 278.022186 1199.170044 279.099487 21528.339844 280.077393 5307.279785 280.108887 1530769.25 280.13681 1687.349976 280.262299 1928.410034 282.115387 30136.119141 288.104401 186.550003 289.109314 556.059998 294.124512 49346.570312 295.091888 37500.648438 295.132599 16421870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007849 PEPMASS=839.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=taxacin [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6 INCHI=InChI=1S/C44H48O15/c1-24-32(59-35(50)19-18-29-14-10-8-11-15-29)21-34(55-25(2)45)43(23-53-40(51)30-16-12-9-13-17-30)36(24)37(56-26(3)46)31-20-33(49)42(7)44(52,41(31,6)22-54-42)39(58-28(5)48)38(43)57-27(4)47/h8-19,31-32,34,36-39,52H,1,20-23H2,2-7H3/b19-18+/t31-,32-,34-,36-,37+,38-,39-,41-,42+,43+,44-/m0/s1 INCHIAUX=QSCIDKJZGZYKSP-KCCIQLONSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007849 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007849 SCANS=153 115.053802 2275.580078 147.079697 4236.290039 151.054001 1637.660034 152.061493 6930.580078 155.048401 631.429993 164.060898 1143.51001 176.061707 5286.430176 187.052597 1078.709961 194.1064 5775.629883 198.063202 416.899994 198.100204 2425.73999 199.146805 300.51001 200.0616 897.400024 202.077698 10955.480469 206.071701 1567.920044 208.087296 6273.919922 215.085098 2955.419922 231.080505 2406.27002 231.174393 427.630005 235.169205 2056.409912 243.117599 8437.740234 263.236786 359.880005 275.142792 4468.759766 277.084412 2820.639893 284.294006 1428.219971 287.164093 605.960022 287.198486 435.420013 287.235107 163.029999 293.15329 9060.639648 293.210388 756.179993 296.294098 24600.539062 298.345001 354.019989 299.06781 1120.199951 301.215515 336.660004 306.123901 266.230011 306.278595 1134.839966 317.159302 867.890015 324.133209 851.109985 342.312988 371.769989 360.247101 604.030029 371.187408 2938.25 377.266388 768.75 384.164703 1560.599976 388.169189 2851.77002 396.358704 570.030029 399.3573 6854.620117 401.283997 649.22998 407.147308 237.880005 410.376495 353.910004 419.281799 512.48999 424.184601 148.639999 425.216003 1448.310059 428.386414 10376.509766 429.320892 703.280029 467.169189 3004.810059 467.350098 536.02002 485.327911 370.440002 498.307587 143.669998 505.326904 842.26001 506.210999 4082.610107 507.334106 353.01001 529.457703 117.419998 530.206604 154.240005 535.232971 3441.070068 537.34729 635.960022 552.22052 3518.199951 553.239014 1964.910034 555.400696 1130.839966 561.343811 455.480011 563.269104 763.25 564.255615 488.519989 565.227112 21007.669922 567.355103 446.220001 575.229919 2447.949951 575.503601 198.539993 577.2453 662.599976 577.383972 5745.870117 589.245178 1687.219971 592.327515 1049.52002 595.253906 3544.929932 605.276428 927.5 607.354126 724.169983 609.233582 1115517.0 609.459595 333.119995 614.313721 341.869995 623.414795 388.209991 631.216187 2822.540039 635.249817 8598.639648 641.314392 5577.200195 645.26709 1610.359985 651.24469 13553.400391 655.275391 2999.139893 663.277771 725.590027 667.444214 236.929993 671.828979 139.509995 674.27002 2392.929932 677.259521 1090.689941 681.2901 1566.459961 691.236694 215430.5 695.27063 17625.0 697.350281 231.199997 709.463623 6860.339844 711.270691 8095.790039 714.311218 609.599976 721.270203 269.640015 731.509277 1127.829956 737.305298 210.320007 755.329102 1827.75 767.305725 2819.429932 770.376709 373.23999 771.744507 213.460007 772.357483 1628.569946 774.199219 150.119995 777.311096 10787.450195 785.357605 484.529999 791.204407 199.669998 794.282715 988.099976 795.296509 3384.530029 797.517517 1896.47998 800.380676 1415.880005 809.342224 748.309998 810.229614 192.929993 815.293884 349.179993 817.308105 6890.680176 819.555786 843.47998 823.315186 12896.110352 828.290222 4299.950195 828.792114 3439.870117 834.333801 781661.5 836.270508 6052.22998 836.781921 11115.049805 839.213989 35486.238281 839.289673 5340181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007850 PEPMASS=854.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=paclitaxel [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-MZXODVADSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007850 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007850 SCANS=154 77.037498 6265.029785 79.053299 2635.790039 105.032898 83127.851562 118.064598 16600.189453 119.048401 3957.72998 121.064301 7436.310059 122.059502 163882.453125 123.0438 1006.0 125.059502 652.109985 133.064194 15941.169922 133.100601 21421.070312 135.044098 1463.430054 137.059097 2019.72998 139.074905 910.349976 145.063995 4832.189941 147.043396 3353.669922 149.059296 11107.410156 149.095703 10162.830078 151.074707 5228.870117 151.111099 8018.959961 159.079803 16984.619141 161.059402 5091.790039 161.095596 20926.5 163.0746 3483.870117 167.069504 3441.27002 171.080002 7749.990234 171.149597 552.320007 173.059601 2051.800049 175.0746 7591.810059 177.054398 10004.450195 177.090607 11536.030273 179.067596 1267.25 185.059006 1224.030029 187.074799 14305.0 189.052399 883.559998 189.090393 6322.759766 191.068604 1624.73999 193.100204 18228.429688 193.121902 3721.800049 194.071899 690.890015 195.063705 3358.159912 195.080307 5089.700195 197.095093 11899.919922 199.0746 3282.610107 201.0896 4281.919922 202.077499 8043.450195 203.070404 3219.850098 203.105804 3496.379883 205.064499 488.109985 205.099899 9188.320312 207.063797 2716.76001 207.080002 6955.169922 209.095001 28654.980469 211.073807 4706.490234 213.126404 10846.230469 215.084702 4396.470215 215.106201 4522.72998 218.072403 931.109985 219.079407 2271.879883 220.126205 7885.490234 221.094193 20108.349609 223.110703 45335.210938 225.090302 16460.210938 230.107605 12573.820312 232.087006 1384.089966 232.122803 2617.350098 233.095306 8899.120117 234.102295 16672.380859 235.074905 423.399994 235.147507 53110.671875 236.117599 4411.589844 237.089294 4880.450195 237.126694 52832.929688 238.131805 11510.490234 239.105499 16671.439453 240.0746 1363.530029 240.101303 516695.375 242.106705 6248.149902 243.102493 4977.160156 243.136993 1395.560059 245.1315 31584.660156 247.1465 9710.360352 248.118805 35939.070312 249.089996 5428.339844 249.126297 68127.773438 251.068893 4282.790039 251.106201 24758.349609 251.141998 36981.851562 253.084595 1337.77002 253.157898 61979.839844 255.087006 7780.549805 255.136993 23633.5 257.115814 7436.919922 258.103699 3005.719971 261.091095 1399.23999 261.126312 17143.039062 263.105499 3604.97998 263.142212 216252.03125 265.157013 27546.679688 266.132904 13662.209961 267.1008 7959.379883 267.137512 106064.648438 268.096405 109285.796875 269.081207 59680.929688 269.115387 25749.939453 269.152588 11754.089844 271.168793 10492.799805 272.293793 4934.25 273.126495 33677.230469 275.106903 480.040009 276.113892 10922.589844 278.048889 1057.640015 279.097198 1853.209961 279.137512 53189.039062 281.116791 5364.149902 281.152893 282919.21875 283.132202 23615.769531 285.111786 5411.589844 285.147705 25867.140625 286.075806 3604.810059 286.106598 1194288.0 286.261505 1058.670044 290.077301 1529.959961 291.137207 228178.78125 293.115906 2400.98999 294.123901 3546.72998 297.147797 41094.710938 299.094086 469.459991 299.163513 117202.921875 301.143707 1876.869995 303.161499 362.200012 305.15271 2044.089966 308.088593 32678.830078 309.147888 636928.6875 311.125702 10122.360352 315.157806 14399.030273 316.320404 27783.259766 317.100708 2785.959961 323.154694 12267.549805 325.179108 561.469971 327.122711 2827.550049 327.158508 626614.9375 328.117615 8293.55957 329.136108 16401.699219 331.118713 451.850006 333.148193 4568.459961 339.157196 4716.399902 341.173706 34760.140625 344.126404 856.030029 345.169006 123271.640625 347.147614 2430.639893 351.1586 46653.328125 357.168701 10247.480469 359.114197 596.789978 363.179504 3298.98999 369.169006 254612.6875 372.122498 16933.439453 377.122803 510.450012 379.151215 620.320007 387.179596 388468.96875 390.132904 45566.089844 395.164795 2328.820068 402.201691 1263.130005 404.1922 1371.660034 405.190308 116712.976562 407.147705 557.190002 412.187714 410.459991 413.174805 23180.539062 421.201385 4944.109863 429.190796 43652.808594 431.185211 97304.320312 445.200104 8050.009766 447.201111 89502.953125 449.195709 142760.03125 450.199188 44846.03125 453.153809 1196.339966 462.154602 577.25 463.211304 1417.0 465.21109 40701.871094 473.195709 79590.859375 475.2276 5306.560059 476.208588 756.710022 480.165009 501.959991 491.206207 285375.90625 509.167908 7649.089844 509.216705 1961170.125 509.424194 2441.080078 522.176575 546.159973 523.232971 7094.680176 533.215515 22493.369141 535.222229 893.25 538.242371 341.790009 540.187927 657.23999 541.190613 190.419998 551.227295 895244.9375 564.237488 13605.400391 569.237915 1393794.125 569.458801 363.730011 576.240479 15984.509766 582.246399 466.959991 594.249084 35839.421875 612.259399 9755.589844 625.128113 846.840027 627.127625 7890.759766 630.270203 15658.299805 636.261292 3872.280029 654.270691 14804.660156 655.254272 284678.34375 672.280518 22425.050781 690.291809 10713.25 698.273315 3465.090088 702.266785 317.109985 714.292419 27809.330078 715.321106 13364.620117 716.28717 38154.179688 726.202393 96.900002 732.301697 164971.59375 750.291321 2444.800049 753.301819 620.73999 758.29657 22849.820312 764.301208 128.649994 776.307007 597398.25 794.317688 144999.921875 816.283813 476.799988 836.328613 349789.15625 843.439697 95.529999 853.782715 933.76001 854.260376 38862.660156 854.338684 6175949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007851 PEPMASS=1213.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=taxinine [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C INCHI=InChI=1S/C35H42O9/c1-19-26(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-15,25,27,30-33H,2,16-18H2,1,3-8H3/b15-14+/t25-,27-,30-,31+,32+,33-,35+/m0/s1 INCHIAUX=BAYHEZUZRPMUDM-RZHPVIQDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007851 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007851 SCANS=155 77.037804 3913.5 91.053703 17766.619141 93.069199 10421.049805 95.048401 369.119995 95.084801 9097.230469 97.064102 1352.469971 99.079697 937.219971 103.053596 29642.169922 105.069298 23901.900391 107.048599 872.719971 107.085098 13240.0 109.0644 4951.850098 109.100502 7166.040039 111.0802 871.27002 115.053902 14561.280273 117.069397 11506.549805 119.048599 2663.669922 119.085098 55027.878906 121.0644 10965.540039 121.100601 19750.019531 123.080101 15489.179688 125.059402 661.039978 125.095596 4681.430176 126.047096 918.940002 127.053703 5072.700195 128.061493 27360.939453 129.069107 30125.849609 131.048706 140070.65625 131.085205 35270.070312 133.064301 6988.399902 133.100693 26068.800781 135.080093 30220.160156 135.116394 5784.299805 137.095505 20694.359375 139.053497 2412.659912 139.074997 1479.569946 139.110397 401.480011 140.061005 416.519989 141.069397 45604.929688 143.085007 77545.34375 145.064301 6306.330078 145.100494 51523.710938 147.080002 15557.089844 147.116302 3409.110107 149.058899 624.960022 149.095505 61992.5 150.045807 1911.650024 151.053802 6410.649902 151.111404 3481.97998 152.061493 26992.439453 153.069107 42058.460938 155.085007 77081.710938 157.064194 5783.450195 157.100601 77481.523438 159.079895 20040.939453 159.116394 27750.449219 161.059494 2351.949951 161.095703 40277.210938 161.132004 5015.359863 163.054092 6053.399902 163.0746 4761.209961 163.111206 12536.099609 165.069504 137308.75 165.090698 7143.569824 165.126297 320.119995 167.084793 77914.796875 168.056595 1061.300049 169.064301 5020.390137 169.100601 111720.25 170.069397 1194.569946 171.079697 14142.55957 171.116302 76656.546875 173.095596 36236.429688 173.131897 14556.599609 175.074402 2448.439941 175.111099 27052.140625 176.061798 13031.799805 177.090607 5345.200195 177.127808 3423.26001 178.077301 46262.960938 178.098007 648.919983 179.084702 79770.25 179.1064 14860.990234 180.091705 41057.839844 181.064697 5072.819824 181.100494 167227.03125 183.079605 12467.879883 183.116196 66251.039062 185.095596 30334.699219 185.132004 26864.660156 187.053406 3975.649902 187.074997 623.390015 187.111298 36894.410156 187.146805 1749.880005 189.069504 39421.199219 189.091095 2716.48999 189.127106 9227.519531 191.084793 60575.511719 191.106201 20045.550781 191.141998 316.290009 193.100403 118643.976562 194.072006 3428.350098 195.079895 14637.160156 195.116196 248177.125 196.086105 4859.870117 196.120605 44635.011719 197.095306 21144.689453 197.131699 39594.691406 199.0755 2134.699951 199.111206 57049.5 199.147507 11844.599609 200.062103 779.929993 201.089096 2962.899902 201.126694 13847.240234 202.077606 35780.320312 203.106094 8883.110352 205.063797 1309.069946 205.100494 72884.046875 205.122498 6727.319824 207.079498 4721.149902 207.115204 109874.367188 208.087708 13382.429688 208.122604 43249.171875 209.095596 75943.34375 209.1315 254906.421875 210.135803 43186.019531 211.076004 1377.219971 211.111099 36989.691406 211.147507 103083.9375 213.069397 1176.170044 213.090195 28586.460938 213.126801 33294.328125 213.162292 8739.169922 214.179001 4102.27002 215.106506 2090.780029 215.143906 1512.650024 217.099197 10789.450195 217.122406 3460.52002 218.071304 464.799988 218.1073 6165.399902 219.116302 50053.171875 220.086395 985.219971 220.122894 27407.640625 221.0952 10743.799805 221.131699 156800.015625 222.102707 24296.070312 222.138107 141795.84375 223.111206 142777.234375 224.116104 27186.820312 224.151993 12343.830078 225.091293 2814.780029 225.126007 33114.96875 225.162994 18886.189453 227.105896 27545.669922 227.142502 99720.5625 227.178696 17131.740234 229.121994 5115.589844 229.158707 1506.459961 231.116104 48032.679688 233.131104 23869.939453 234.101593 3042.340088 235.110596 12586.30957 235.147705 78516.671875 236.118698 16854.400391 236.154694 61725.179688 237.126907 210412.578125 237.163101 364295.71875 238.167007 77907.023438 239.103897 1968.209961 239.142395 124480.46875 241.121704 31280.0 241.158493 11281.730469 241.194504 19007.240234 242.098694 316.98999 243.137299 547.73999 245.131302 5319.350098 246.103806 4439.959961 246.139694 77294.53125 249.126205 31300.970703 249.164001 21533.839844 250.133606 18203.269531 251.104401 4109.120117 251.141205 46819.078125 251.178894 946227.875 253.118698 3062.949951 253.158401 48303.089844 255.137695 45652.261719 255.173904 109514.953125 256.1409 7683.240234 259.147095 1304.670044 260.154907 2666.040039 261.125214 3851.449951 261.163391 290416.125 263.142395 20246.189453 264.150208 68361.820312 265.120911 4756.02002 265.193909 1043.050049 266.158691 338.190002 267.136688 4346.879883 267.174408 18913.640625 269.115997 4394.060059 269.153198 10063.129883 269.189606 301987.15625 273.124695 1611.97998 274.130188 471.690002 275.179596 16544.119141 277.1586 8832.790039 279.089996 3258.360107 279.138306 25299.810547 279.173889 3466746.75 279.275696 189.0 279.327515 20629.460938 281.153015 78178.796875 282.187103 4161.200195 283.131805 5446.470215 283.2034 1062.869995 285.163208 2388.090088 287.200287 7683.080078 288.150208 3484.090088 291.174408 1785.319946 293.189789 41896.039062 297.148499 30551.330078 297.184509 2154200.0 297.342896 1808.619995 303.174103 19301.689453 306.160889 938.219971 309.184906 1088.589966 310.190002 322.609985 311.200287 26072.070312 315.15799 17582.779297 315.19519 187587.6875 321.184509 105431.476562 323.162292 318.51001 329.210907 7619.310059 339.15921 2978.590088 339.19519 1052834.75 341.168304 1878.25 357.166901 3476.669922 357.205688 615042.0 358.295197 525.929993 367.166901 609.159973 375.215088 7509.339844 381.212097 12926.269531 383.234985 974.289978 386.218811 155.570007 399.216705 432594.75 409.216003 5508.540039 417.227203 206934.359375 427.226715 44403.25 441.230286 4600.580078 445.196686 1144.640015 445.237091 9878.650391 459.191986 13125.0 459.237915 4294767.5 459.435913 36795.371094 459.491486 237.649994 459.565491 409.850006 459.64621 195.529999 469.23761 3207.129883 477.249115 794.400024 487.248291 18104.830078 505.259094 1185.02002 529.257629 1084.869995 547.269226 448893.28125 561.286621 608.900024 565.274719 159.179993 589.280823 960.460022 607.290894 145526.59375 649.300598 11998.049805 652.348022 19513.519531 706.397827 1309.27002 714.366089 2523.879883 1065.523926 1101.900024 1213.57251 59334.960938 END IONS BEGIN IONS TITLE=CCMSLIB00010007852 PEPMASS=477.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=taxinine A [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)O)C)OC(=O)C)OC(=O)C INCHI=InChI=1S/C26H36O8/c1-12-18(30)9-10-26(8)21(12)22(32-14(3)27)17-11-19(31)13(2)20(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-18,21-24,30H,1,9-11H2,2-8H3/t17-,18-,21-,22+,23+,24-,26+/m0/s1 INCHIAUX=OQXJKHGIAZCMBX-SOIIJPRYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007852 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007852 SCANS=156 77.037804 9878.75 79.053398 10596.150391 81.069199 9422.889648 83.048698 1223.969971 91.053596 59487.730469 93.069199 29188.089844 95.0485 1750.390015 95.0849 32946.378906 97.064201 1396.619995 102.045403 1576.76001 103.053299 3900.73999 105.069298 84525.992188 107.048599 5333.5 107.0849 37257.789062 109.064201 14877.540039 109.1008 21856.619141 111.079803 20664.550781 115.053703 88879.226562 117.069298 52725.601562 119.048599 2292.340088 119.084999 183443.8125 121.064301 24976.679688 121.100502 41181.050781 123.079903 48850.351562 123.116402 4464.240234 125.059402 949.640015 125.095398 22200.640625 126.045403 2140.98999 127.053596 25157.869141 127.075104 2304.449951 128.061493 147659.96875 129.068802 132380.484375 131.048904 3852.01001 131.085007 194028.8125 133.064301 25309.310547 133.1008 71263.203125 135.043106 407.649994 135.079895 75240.15625 135.116394 15710.910156 137.058807 2450.580078 137.095505 40983.578125 139.053894 8534.150391 139.074905 14507.879883 139.111404 2271.790039 141.069397 284351.34375 141.090195 1244.069946 143.084793 283869.625 144.056198 4969.330078 145.064194 23580.810547 145.100601 298638.84375 147.079803 46988.25 147.116302 47584.449219 149.058594 1805.949951 149.095505 104990.460938 150.046097 10680.269531 151.053604 29532.289062 151.074905 23127.070312 151.111298 13115.209961 152.061493 397050.15625 153.0905 10180.969727 154.076096 99548.007812 155.048996 1324.400024 155.064301 1382.119995 155.0849 453105.3125 157.064194 30206.759766 157.100494 319958.0 159.079803 78960.8125 159.116196 103268.15625 161.059006 3965.75 161.095505 88032.15625 161.132095 14113.150391 163.053894 41721.121094 163.074799 5211.379883 163.111206 54513.128906 165.069397 827940.5 165.090698 12301.019531 165.127396 1713.400024 167.084702 433132.65625 167.106293 5951.25 168.0569 3139.409912 169.064301 57936.289062 169.100494 518826.3125 170.069305 5117.540039 171.079803 72756.9375 171.116196 337761.25 173.095596 165094.265625 173.131805 47321.410156 174.045197 1430.359985 174.066299 317.179993 175.074295 8936.030273 175.110992 68643.78125 176.061707 61001.449219 177.090393 18527.890625 177.127701 8837.75 178.077194 270537.375 179.062393 1362.609985 179.084702 552313.8125 180.091507 260772.515625 181.064499 30513.890625 181.100296 685892.4375 183.079803 214675.625 183.115997 332496.75 185.059204 525.719971 185.095505 167811.859375 185.131805 231629.515625 187.053802 10867.669922 187.074799 1673.23999 187.111099 103031.226562 187.146606 14184.0 189.069504 160469.875 189.091095 12604.849609 189.126907 52902.511719 191.085007 322577.5 191.106293 40760.128906 191.141495 834.97998 193.063599 1252.26001 193.100296 700342.625 194.072403 12298.110352 195.080002 100734.40625 195.115997 910112.125 196.051605 456.320007 196.120804 187796.5 197.0952 96004.828125 197.131393 220123.671875 199.075104 7355.160156 199.111099 241145.359375 199.147507 80609.1875 200.061401 4491.129883 201.089096 15133.349609 201.126602 50491.769531 201.162292 1950.089966 202.077499 205156.15625 203.106094 28826.130859 203.143494 6907.709961 205.064896 5577.009766 205.100403 311037.4375 205.122604 3729.689941 207.080002 23865.339844 207.115799 462259.65625 208.087296 51951.359375 208.122604 205180.671875 209.095306 158510.15625 209.131699 1123614.0 209.263901 297.359985 210.101105 43262.261719 210.1362 236948.5 211.0746 1280.170044 211.111099 179290.546875 211.147202 351395.59375 213.0681 3319.199951 213.089996 28372.699219 213.126602 223754.0 213.162506 33827.921875 215.085297 85048.453125 215.106201 18571.230469 215.142899 20760.289062 217.099899 63732.738281 217.121994 19551.359375 217.158707 322.940002 218.107193 44068.339844 219.080399 15374.459961 219.116104 252816.8125 220.122498 114971.898438 221.095093 18431.099609 221.131607 508655.03125 222.102707 96756.65625 222.138107 237357.296875 223.110992 403015.90625 223.147202 385151.0625 224.082794 530.780029 224.116104 85517.84375 224.152298 77739.296875 225.090607 2642.689941 225.126297 192907.5625 225.162994 150354.234375 226.096298 2695.840088 227.105698 78883.132812 227.142395 302257.09375 227.178802 88500.953125 229.098404 1927.219971 229.121704 27805.710938 229.1586 35279.699219 230.105194 2979.300049 231.078796 933.630005 231.116394 259526.40625 231.172394 639.869995 233.095505 6418.279785 233.131195 96023.328125 234.1017 11409.69043 235.110703 116841.34375 235.1474 432380.125 237.089005 2161.909912 237.126694 592646.6875 237.162994 679660.5 238.099304 685.140015 238.131104 114662.8125 239.105606 10685.339844 239.142105 281107.6875 240.182495 1909.160034 241.121597 128652.773438 241.158493 62969.390625 241.194397 114142.632812 243.101105 32607.240234 243.136902 11875.150391 243.172394 1506.089966 245.131897 5878.140137 245.1539 1096.219971 246.103195 7938.720215 246.139603 277208.0 249.126801 202677.15625 249.163803 32138.650391 251.107895 1879.130005 251.1418 197846.09375 251.178802 2746509.5 251.324203 4259.149902 253.119598 3017.22998 253.158203 112567.59375 254.128601 6142.759766 254.196304 2565.530029 255.137405 274652.1875 255.173798 399095.625 256.111511 377.630005 257.152008 16526.900391 259.14679 1412.959961 259.204498 944.880005 261.126495 15763.450195 261.163208 1045758.3125 263.141998 24415.330078 264.113312 1504.349976 264.150208 257789.5 265.119507 2920.72998 265.194397 9000.129883 267.137207 16385.800781 267.174103 37278.128906 269.116608 5099.459961 269.15329 78461.992188 269.189392 1011247.75 271.168793 3986.189941 272.207794 6554.629883 273.147888 2723.949951 273.185211 10222.240234 275.179993 19603.570312 277.157898 7358.990234 279.094604 5080.350098 279.136902 53498.488281 279.173798 6296402.0 279.327789 64943.308594 279.37439 197.699997 279.490997 383.119995 281.1521 74092.453125 283.1315 2571.959961 283.167603 19249.300781 283.205688 1059.040039 285.150208 1845.449951 285.183197 4936.620117 287.128296 330.160004 287.163788 2758.330078 287.200012 45705.449219 288.150513 1749.380005 291.174713 495.459991 293.189606 78445.710938 297.147186 85951.71875 297.184387 5595249.5 297.343292 46446.789062 298.27359 2066.639893 303.172699 18518.900391 309.184601 20737.509766 311.200195 108843.023438 315.157898 8831.650391 315.194885 752987.9375 321.184296 127576.3125 324.171112 1042.560059 329.174011 5088.990234 329.210693 20955.710938 333.169006 4184.089844 333.207001 1824.140015 339.159088 6695.109863 339.195007 1715739.5 357.167908 77191.601562 357.205505 2319686.25 357.379395 1021.190002 371.2211 3213.27002 375.216187 11658.450195 381.205811 46329.730469 389.228394 145.449997 399.216187 651804.125 417.22699 625831.4375 431.242615 2877.77002 458.795898 193.539993 459.189392 36187.039062 459.23761 11462561.0 459.723206 209.679993 477.248291 233413.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007854 PEPMASS=803.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=taxchinin B [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 INCHI=InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32-,33+,36+,37-,38-,39-,42+,43-,44-/m0/s1 INCHIAUX=CDOYUNMEWKKPNW-VGCGTIBDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007854 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007854 SCANS=158 91.053398 473.950012 102.045998 1054.949951 103.053596 115898.429688 107.084602 400.0 108.080498 688.47998 109.063698 519.830017 115.053596 726.26001 131.048599 556924.8125 131.085602 1163.969971 131.153397 6530.27002 133.0634 10904.259766 139.053101 513.23999 143.084702 3496.540039 145.064407 2417.209961 149.059402 1926.810059 150.046097 297.209991 151.053207 1610.410034 152.061401 9944.360352 155.084702 7713.370117 157.064194 2841.379883 157.100494 2736.540039 159.079697 3898.540039 161.058899 979.590027 161.095596 9486.490234 163.054001 2679.219971 163.074707 604.830017 165.069305 26827.380859 167.084503 5868.169922 169.063797 1333.530029 169.100693 6997.140137 171.079803 3730.439941 173.095596 13631.419922 175.074707 1220.300049 176.061005 4608.830078 178.077301 21093.429688 180.091095 4699.560059 181.064499 2295.449951 181.100494 24337.480469 183.079498 4175.950195 183.116196 17688.449219 185.095703 3896.179932 186.221207 1103.51001 187.053696 1511.689941 187.074905 642.469971 187.110901 1624.209961 189.069504 14937.040039 189.090897 1570.349976 191.084595 14031.280273 192.092407 58608.839844 194.072098 2250.219971 194.104599 5121.430176 195.0802 6063.850098 195.115906 19631.970703 196.086395 2635.969971 197.060699 259.920013 197.095398 10023.849609 197.131897 21628.660156 199.074799 3249.23999 199.111206 5017.790039 199.144608 425.089996 200.061707 578.309998 201.071594 691.890015 202.077606 12292.44043 203.106598 708.409973 205.064407 4278.279785 205.100601 11166.299805 207.079895 2376.199951 207.116104 76012.273438 208.087296 5139.319824 209.095505 40216.359375 209.131393 7598.200195 210.101196 12354.450195 211.110992 35834.519531 211.205902 203.630005 213.089996 2788.600098 213.164093 222.610001 215.084793 5193.689941 215.106506 2022.469971 217.100204 14152.330078 219.079803 4465.069824 219.116104 4807.959961 220.087494 17290.619141 221.093307 9268.05957 221.131699 13734.700195 223.111099 76291.023438 223.147903 12636.799805 224.115601 14191.070312 225.090607 2710.449951 225.126495 76859.632812 227.105698 12956.459961 229.097198 247.089996 231.062302 529.98999 231.079498 950.940002 231.115707 3768.52002 232.123795 8621.870117 233.095596 7057.790039 233.130997 14800.019531 235.111099 229876.1875 236.114899 48461.160156 237.090393 9890.780273 237.1633 18959.730469 238.130798 1730.060059 239.104996 3892.389893 239.142395 5909.439941 241.121506 7918.339844 241.158707 1890.819946 242.104996 1046.290039 243.137207 579.619995 245.096207 13990.400391 245.131195 2267.419922 247.1474 72772.570312 249.126999 28776.539062 251.106094 38374.128906 251.142395 50847.449219 253.121704 336253.9375 255.100601 2789.149902 255.1745 4651.77002 257.093292 4964.089844 257.131714 5149.700195 260.118896 22205.130859 262.096497 167.169998 263.105896 1831.099976 263.142395 31026.039062 264.113098 1672.060059 265.121887 11597.849609 265.157898 179607.59375 267.100586 1215.560059 267.137604 24350.529297 269.116608 26082.550781 269.153503 8034.439941 271.131989 14951.919922 275.142395 200559.609375 277.121704 11397.830078 281.117096 1009.340027 281.153107 22213.210938 283.132111 5061.180176 283.168488 54567.050781 285.148193 4329.220215 289.121094 284.549988 289.158508 865.460022 291.135895 1151.109985 293.118286 3650.889893 293.153015 458411.75 295.13269 101773.15625 298.140808 255.520004 299.163086 2766.389893 301.17981 1237.719971 305.151886 1292.689941 307.168915 13891.299805 309.14801 9212.339844 311.127686 3448.090088 311.163513 289040.0 313.143097 97737.9375 317.114502 8437.349609 317.152405 4319.709961 323.163208 5901.680176 325.179108 12088.049805 327.158997 7452.740234 329.173187 22471.800781 332.157196 1371.920044 335.123413 1237.410034 335.163696 55304.820312 341.173492 5439.109863 343.188995 3644.77002 345.167908 6074.560059 353.173004 496502.90625 353.986298 1321.97998 355.154694 171207.09375 355.980804 652.309998 357.97699 162.830002 365.152893 1112.369995 367.190002 1410.089966 371.184814 150058.0625 373.165009 25527.529297 377.13559 18251.060547 381.148499 1711.420044 381.187103 705.289978 383.165802 16458.939453 383.279388 263.640015 386.15921 308.350006 387.179199 17929.949219 391.205902 946.619995 393.184113 3359.040039 395.143188 1117.390015 395.18631 22988.75 399.309113 811.369995 400.161194 223.660004 401.175415 11234.740234 404.213989 464.0 405.186188 2899.669922 405.260315 6491.040039 411.195587 1322.0 413.195496 145999.28125 415.177887 16097.269531 417.169891 30945.720703 423.195312 16082.599609 427.214508 411.0 427.305298 628.549988 431.206299 77775.179688 433.186096 3113.51001 435.218689 484.220001 437.156708 33466.410156 438.346985 154.660004 441.206207 17944.660156 443.185211 111794.4375 447.118195 264.059998 447.201294 56485.929688 449.286591 11490.959961 453.134186 280.179993 453.230286 706.450012 455.207092 14633.290039 459.216187 14074.049805 459.275604 732.859985 461.198914 4651.27002 463.210205 144.080002 471.214203 303.589996 471.332397 1010.400024 473.216797 244320.875 473.34671 782.460022 478.19339 7485.529785 483.217194 9515.780273 487.225891 367.75 488.358887 631.090027 491.227692 7003.149902 493.312897 18754.339844 497.179291 1781.780029 501.226807 46434.070312 503.206299 168982.046875 511.372803 1748.400024 513.208374 5231.350098 513.251221 2419.5 515.231384 7858.47998 519.237305 77518.210938 525.187988 1828.030029 529.351074 1239.910034 531.29541 1322.180054 531.389587 498.709991 533.23822 130726.84375 543.237427 57113.820312 551.249207 4292.279785 555.22113 9158.410156 561.24823 187529.84375 571.148804 241.820007 573.267517 798.289978 574.264893 3047.72998 575.251404 5796.75 579.258301 8414.05957 585.207275 833.23999 585.249084 1828.0 592.275696 299.380005 597.233521 21171.380859 601.280518 884.809998 603.258606 37784.921875 615.280396 824.289978 619.433472 300.899994 620.305115 287.73999 621.137878 288.959991 621.269409 299868.375 626.258118 770.030029 633.286621 1210.449951 633.299011 1123.050049 635.379395 742.710022 643.253784 13274.589844 643.454285 1076.109985 649.456482 539.929993 650.316284 293.630005 651.280212 113.699997 655.276611 8670.730469 659.178589 732.799988 659.281982 738.570007 663.28009 351934.25 668.286621 229.0 678.262695 702.97998 678.346375 583.719971 681.158325 1413.390015 681.22937 3936.070068 681.291321 1675220.875 681.533081 3626.610107 688.485413 1271.560059 693.347107 1521.48999 693.479126 423.950012 698.316284 861.169983 703.038391 118.540001 703.273193 92577.53125 713.448181 294.679993 715.330505 4343.629883 719.249878 1099.0 722.319702 445.970001 726.348389 1351.22998 731.508606 3168.399902 741.327087 184.539993 763.337524 1867.040039 771.317383 321.01001 779.223206 400.399994 781.343628 308186.84375 787.352173 4489.919922 798.370178 167438.0 800.818176 282.459991 803.250916 7162.410156 803.327209 2126905.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007855 PEPMASS=653.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=acacigenin B [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C/C=C\1/CC(OC1)/C=C(\C)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O INCHI=InChI=1S/C40H60O7/c1-10-24-18-25(46-22-24)17-23(2)33(43)47-32-21-40(34(44)45)27(19-35(32,3)4)26-11-12-29-37(7)15-14-30(41)36(5,6)28(37)13-16-38(29,8)39(26,9)20-31(40)42/h10-11,17,25,27-32,41-42H,12-16,18-22H2,1-9H3,(H,44,45)/b23-17+,24-10-/t25?,27-,28-,29+,30-,31+,32-,37-,38+,39+,40+/m0/s1 INCHIAUX=IXVNNLCMQASQBL-ZNGROYSQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007855 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007855 SCANS=159 95.084702 4586.5 105.069397 3365.790039 107.084999 4488.450195 109.100601 4098.640137 115.053902 2073.580078 117.069504 2018.209961 119.084999 12305.139648 121.1007 6242.640137 128.061707 5132.220215 131.0849 6193.029785 133.100693 5951.560059 135.116501 7904.169922 137.095398 1442.390015 137.131897 1012.450012 141.069702 4600.97998 143.084595 3896.300049 144.0923 428.209991 145.100906 14556.5 147.079803 3885.070068 147.116394 5606.970215 149.131699 4878.990234 152.062103 1997.26001 153.0905 1038.23999 155.085007 3020.590088 157.100693 9880.910156 159.116302 17831.160156 161.059097 1808.030029 161.131805 7971.25 163.147598 8778.860352 165.0905 7793.25 169.100296 4984.149902 171.116302 7528.47998 173.132004 10932.259766 175.074707 1538.780029 175.147293 7169.379883 177.090302 1164.959961 177.163498 4244.330078 179.142593 2571.399902 183.100403 3607.389893 183.116806 7092.299805 185.095795 1480.23999 185.131805 16820.539062 187.1474 39756.28125 189.090897 2568.27002 189.162994 37973.730469 191.1073 563.130005 191.142395 1325.109985 191.178894 75403.789062 193.158997 217.009995 199.147705 34934.21875 201.126801 2746.370117 201.163193 71079.25 203.106094 2880.610107 203.143097 10643.980469 203.178802 25219.390625 205.122101 2076.379883 205.194305 3167.959961 207.116394 291.040009 207.173904 16709.929688 209.132202 2780.75 211.111694 284.420013 211.147797 2869.149902 213.126205 3091.389893 213.163406 14080.759766 215.178802 12846.349609 217.121796 1607.52002 217.158203 14097.849609 217.194305 10414.240234 219.137802 4626.839844 219.174194 3325.550049 219.210205 1308.72998 221.189606 1293.47998 225.162903 3829.73999 227.1427 8404.709961 227.178604 13242.089844 229.121597 2396.02002 229.194305 10397.240234 231.136902 8416.519531 231.210297 1684.390015 233.153595 4392.339844 233.189194 1571.719971 235.204407 850.169983 239.178802 5707.509766 241.194 9430.25 243.136597 2837.27002 243.210297 6913.850098 245.153198 81189.117188 247.167297 8022.52002 247.205399 1858.72998 249.148407 4740.209961 251.177994 3838.120117 253.194504 9516.080078 255.210007 9917.480469 257.153015 2137.939941 257.188812 1744.349976 257.225494 4478.910156 259.16861 7998.459961 259.205505 1427.540039 263.164001 19314.019531 265.194611 2764.669922 267.209686 7161.97998 269.2258 4339.180176 271.168915 3887.050049 273.184113 9413.269531 273.220703 2020.949951 279.210114 1382.349976 281.22641 1164.689941 283.242188 7856.740234 285.184387 8525.360352 287.200104 5431.049805 287.238403 402.399994 293.2258 1932.859985 295.242188 2443.379883 297.184296 8074.419922 299.199707 12981.280273 301.215515 5588.779785 301.250702 671.179993 303.195007 2214.610107 305.216705 1516.48999 307.2453 1743.030029 311.199707 5337.600098 313.21579 7484.77002 319.237488 2954.550049 321.251404 8133.0 324.326202 2812.639893 325.214905 2853.98999 333.261414 2485.459961 334.262085 315.75 335.272308 1249.939941 337.215698 3401.800049 339.231689 8197.980469 347.27301 3479.47998 351.231415 3221.530029 351.268799 629.710022 361.2883 798.190002 365.247009 5953.97998 375.252197 2872.51001 379.246704 6075.990234 380.264313 1210.790039 383.256897 1848.300049 389.319794 55276.898438 391.33551 86654.039062 392.27179 748.27002 393.275085 9798.910156 397.348206 242.699997 407.331299 240397.046875 417.314789 15479.269531 425.341187 112209.703125 435.3255 612755.875 438.501404 896.619995 453.292389 5626.600098 453.336212 1406009.5 471.34671 323290.4375 571.416199 797.820007 578.868103 207.490005 582.350708 349.799988 599.423828 6869.47998 608.440308 341.690002 617.420227 24088.349609 631.43158 57852.21875 635.430725 137291.328125 648.429871 851.580017 653.441284 494939.875 END IONS BEGIN IONS TITLE=CCMSLIB00010007856 PEPMASS=473.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=alisol B [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O INCHI=InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 INCHIAUX=GBJKHDVRXAVITG-UNPOXIGHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007856 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007856 SCANS=160 79.053497 2040.719971 81.069099 2524.48999 91.053596 4497.919922 93.069199 4598.910156 95.084801 7436.560059 99.079903 609.52002 105.069298 11308.900391 107.0849 12391.040039 109.1008 10968.860352 115.053802 1677.699951 119.085098 20559.830078 121.100601 22700.369141 123.116402 7129.810059 127.0532 330.579987 127.111603 293.809998 129.068893 3445.97998 130.076706 1454.880005 133.100601 29239.470703 135.079803 6085.790039 135.116394 16146.589844 137.095795 7131.399902 137.131805 2472.060059 141.090103 1035.439941 145.100601 35990.320312 147.116302 30825.330078 149.132294 7075.560059 151.111206 7723.259766 153.127106 1387.949951 159.116302 42715.851562 161.132004 23968.939453 163.111298 35473.070312 163.147705 7299.930176 165.126907 24500.599609 173.095703 7399.759766 175.147797 21079.339844 177.126602 18285.539062 177.162903 5313.459961 179.142303 4793.870117 189.126999 10223.549805 191.142502 10169.379883 191.179001 3151.669922 198.136902 2366.530029 201.1633 50908.539062 203.142502 26846.310547 203.178604 7337.009766 205.158203 59569.449219 207.172806 4095.719971 208.122894 1085.280029 213.163406 37247.058594 215.142593 30309.529297 215.178802 12848.089844 217.158096 32954.078125 217.193802 1130.599976 219.173706 37622.359375 221.188095 1096.02002 227.178802 7234.450195 231.173798 35628.660156 231.209503 185.679993 233.189194 4883.870117 237.185898 2289.070068 239.178696 12817.110352 240.270493 196.479996 241.194199 7653.069824 243.211197 1622.150024 244.1427 347.350006 245.189102 5720.75 249.185394 2296.469971 254.248505 349.700012 255.209106 7434.169922 256.157288 1141.859985 256.660004 482.809998 257.189392 14390.969727 257.226196 892.77002 259.205292 2329.090088 261.223389 362.850006 267.209808 8272.070312 268.264008 190.399994 269.226593 2810.439941 271.1315 794.369995 271.204498 10644.860352 273.223907 2064.850098 279.2099 13927.570312 281.226501 7061.02002 285.259308 213.610001 291.209808 7093.160156 293.104706 544.590027 293.225708 6556.25 295.242096 8676.339844 297.148193 2130.419922 299.236908 3753.689941 303.231812 3457.419922 305.225708 3398.780029 307.242798 3770.389893 309.22049 21639.419922 311.236603 15185.980469 313.252411 7254.089844 315.268585 1258.02002 318.232086 207.190002 323.236115 10569.330078 323.272797 14070.860352 325.253387 4820.669922 326.377991 3466.360107 327.266998 1050.52002 328.199097 356.040009 333.26001 2644.199951 337.290405 2902.27002 341.246094 5269.930176 341.282806 99336.90625 347.273285 21173.5 353.283813 20663.5 355.263489 15073.070312 360.35849 878.400024 361.2883 1953.869995 365.208191 3797.459961 365.283386 490687.78125 367.26239 13505.759766 369.241608 24112.130859 379.262299 41587.238281 379.300201 14619.849609 383.294006 671360.4375 387.252594 7999.259766 396.261688 7801.120117 397.273499 86173.523438 397.311707 22385.279297 401.269012 16846.189453 401.308289 8584.429688 408.304504 242.720001 409.273499 8257.910156 409.3479 4009.939941 415.322205 39531.679688 419.329712 42442.238281 427.284912 18047.179688 427.357605 875.659973 428.391602 860.409973 429.309814 1411.550049 431.280304 40508.371094 433.310089 14882.070312 437.340698 163079.734375 444.383301 367.880005 445.299408 2197.629883 446.39801 136.130005 449.264008 8398.629883 449.305115 61954.980469 451.320007 109669.84375 453.298004 54134.859375 455.274811 6999.410156 455.351105 260910.828125 471.251495 7241.350098 471.344208 39354.378906 473.362396 880361.375 END IONS BEGIN IONS TITLE=CCMSLIB00010007857 PEPMASS=515.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=alisol B 23-acetate [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O INCHI=InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1 INCHIAUX=NLOAQXKIIGTTRE-JSWHPQHOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007857 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007857 SCANS=161 67.053101 1241.0 77.0383 2061.080078 79.053497 5503.459961 81.069099 8514.480469 83.048698 839.030029 83.084801 556.330017 85.100403 646.960022 89.059097 28556.529297 91.053596 13770.919922 93.056099 1659.280029 93.069199 16926.789062 95.084999 23033.550781 97.064301 43876.421875 97.101196 1249.459961 103.053902 663.219971 105.069298 43207.089844 107.084999 70223.617188 108.080704 6487.209961 109.064301 1287.310059 109.1007 39871.589844 111.080002 4296.299805 115.053703 5948.299805 115.074997 978.109985 117.069397 7389.27002 119.085098 63959.320312 121.064598 1627.569946 121.1007 63949.421875 123.080002 12764.629883 123.116402 36191.171875 125.095596 21592.539062 127.053703 1576.670044 127.111198 5872.350098 128.061707 11654.759766 129.069 5541.529785 130.076202 2685.860107 131.0849 21972.519531 133.100403 147704.125 135.080002 13715.089844 135.116394 54608.671875 137.095596 13765.990234 137.131897 4675.040039 139.111298 3042.48999 141.069595 14902.339844 143.085007 27974.970703 145.100693 169205.3125 147.079895 3539.090088 147.116302 102058.21875 149.095795 27312.609375 149.132202 27114.949219 151.111099 89889.9375 151.1483 1580.430054 152.061493 5341.390137 153.126404 2996.969971 154.075897 1025.650024 155.085098 12076.669922 157.100601 80919.617188 159.116394 266817.90625 161.095795 16149.110352 161.132004 105179.773438 163.111404 71715.710938 163.147598 21413.570312 165.069504 3361.129883 165.126907 17618.410156 165.1633 760.219971 167.085098 2183.100098 167.142502 1855.910034 168.091705 682.200012 169.100693 21930.570312 171.116501 100873.359375 173.095306 1511.5 173.132004 87664.226562 175.111404 40152.429688 175.147705 80074.976562 177.126602 55751.949219 177.1633 26443.759766 178.077393 766.51001 179.142303 7884.680176 181.101105 4351.97998 183.116394 27521.109375 185.132004 47758.78125 187.111496 5043.049805 187.147598 194645.578125 189.070404 492.769989 189.127197 16864.470703 189.163193 107805.359375 191.142593 34061.859375 191.179001 18887.769531 193.100403 2078.780029 193.158203 17644.949219 195.121307 73127.46875 199.112198 1193.680054 199.147507 299366.15625 201.127396 10929.19043 201.163193 562350.9375 203.142593 42186.699219 203.178497 65629.71875 205.158295 215219.734375 205.194901 1218.22998 207.117401 3774.040039 207.173798 75492.796875 209.132095 13399.799805 211.147507 53665.308594 213.125504 1965.51001 213.1633 318706.9375 213.220795 1092.660034 215.1427 23630.679688 215.178696 62974.910156 217.158096 78243.257812 217.194794 5734.620117 219.173798 421157.15625 221.136307 27713.189453 221.187805 7151.589844 225.163498 43101.871094 227.142303 2831.649902 227.178802 69206.023438 227.236298 1619.02002 229.158203 23565.539062 229.194199 11272.400391 231.173904 167180.375 233.130402 832.859985 233.189102 28736.859375 235.145493 3780.600098 235.168701 49339.800781 239.179001 33308.929688 241.157196 10503.400391 241.194397 38738.359375 243.173904 22228.470703 243.210999 4367.060059 245.1539 411.649994 245.189301 21368.519531 247.145996 1040.52002 249.161102 8931.379883 249.184799 13137.19043 251.141998 378.880005 251.179001 22841.890625 253.158295 1423.26001 253.194702 47363.640625 255.173706 13726.099609 255.210297 15883.860352 257.189606 22167.179688 257.224792 3869.610107 257.248108 4226.470215 258.226196 592.690002 259.2052 14264.5 261.184204 36450.421875 261.223389 1003.73999 265.162415 3940.090088 265.194397 34133.460938 267.172485 3823.570068 267.210297 58867.378906 269.189697 28136.859375 269.225891 19343.300781 271.205109 29117.960938 271.263092 8483.540039 273.183899 6960.640137 273.221893 7911.899902 274.2276 1281.140015 277.194214 11963.330078 279.204498 49097.890625 281.189789 3499.780029 281.225891 32963.03125 283.205505 37913.738281 283.241089 5987.129883 285.220795 29714.009766 285.256805 990.390015 287.23819 7327.72998 291.201202 30616.529297 293.185303 599.820007 293.2258 44299.578125 295.205811 13706.049805 295.241699 33403.191406 297.221191 31048.589844 297.257507 4587.830078 299.161987 725.820007 299.236908 18911.669922 301.215912 2264.300049 303.212311 1364.369995 305.225494 8969.490234 307.204315 2263.629883 307.241913 14753.330078 309.18869 1788.160034 309.220215 38954.109375 310.260895 1446.900024 311.243103 377884.5 313.214203 1182.050049 315.231415 1916.109985 315.28949 10542.719727 317.225311 3597.570068 319.240601 15129.570312 321.220001 3446.469971 321.256989 100417.179688 323.236694 35830.5 324.275909 1968.089966 327.200592 32999.671875 327.23349 3077.830078 327.268005 34554.808594 328.270905 7645.029785 329.246887 17955.589844 331.263306 6373.990234 333.256897 25660.199219 334.260986 5937.75 334.308197 359.309998 335.236908 6096.0 335.272888 8644.849609 337.252411 110271.15625 337.290192 1676.47998 339.231812 1379.640015 339.267792 867152.8125 340.271301 246798.890625 341.243011 2146.25 343.188202 803.039978 343.264008 1323.400024 345.248688 15649.400391 347.2724 45478.828125 349.252289 15764.0 350.291901 843.51001 351.2677 177447.34375 353.212891 619.039978 354.286896 15490.75 357.241394 1368.680054 357.278595 943649.75 360.265991 2070.530029 361.250092 975.179993 361.288788 13380.370117 363.267487 70323.929688 365.283508 883864.0625 367.259094 2043.650024 368.2995 3799.919922 369.238892 2833.98999 370.281891 3123.179932 371.22699 19161.330078 373.276611 579.210022 375.303406 411.109985 376.273499 1161.719971 377.283508 43125.28125 379.259003 3629.590088 379.299194 199551.265625 381.278992 87595.578125 381.315613 939.820007 383.294006 374257.125 389.279388 356.51001 391.298401 813.349976 391.338806 3081.399902 393.278015 2747.280029 395.293091 10664.700195 395.331512 6410.850098 397.309692 18993.660156 399.267212 13239.099609 401.316498 158581.21875 405.315613 370.179993 407.293213 1063.5 409.271515 499.980011 410.350494 4617.490234 411.28891 3702.659912 415.25351 8170.100098 415.298004 2653.98999 419.288788 6103.830078 419.330688 1943037.0 419.516998 322.359985 422.386108 49081.890625 423.321991 1193.060059 425.305908 3346.050049 427.363312 1130.72998 433.309906 5152.890137 437.042114 136.070007 437.298401 9270.849609 437.341187 3026706.5 437.533691 837.97998 439.335999 117403.59375 440.324005 19874.449219 443.290405 9358.849609 447.317596 543.559998 449.305115 873.72998 455.351715 277799.84375 459.280701 3061.360107 461.341797 9473.070312 465.329102 1714.209961 466.407593 166702.140625 466.407806 126111.257812 467.314209 1216.25 476.434601 347.049988 479.35199 1037294.4375 493.331604 12560.599609 495.346893 31970.929688 496.821014 203.139999 497.36261 1704158.25 497.5672 332.75 498.365814 697886.3125 501.360107 4500.410156 507.346313 372.820007 509.327515 365.309998 509.404999 120368.703125 510.432587 213995.28125 515.318176 72692.640625 515.37323 14429647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007858 PEPMASS=529.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=alisol C 23-acetate [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O INCHI=InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1 INCHIAUX=KOOCQNIPRJEMDH-QSKXMHMESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007858 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007858 SCANS=162 81.069298 1844.640015 91.053398 1858.849976 93.069298 3612.77002 95.084702 4265.060059 99.079597 548.469971 105.069199 14749.5 107.084801 9560.349609 109.063904 1642.310059 109.100601 25607.439453 111.080002 2085.899902 115.053902 2510.0 117.069 2457.459961 119.084801 17653.679688 121.064201 3934.080078 121.100601 21821.710938 123.079697 9944.360352 123.116203 4767.029785 125.095299 9301.629883 127.053802 593.630005 127.111099 1818.680054 128.061401 3668.840088 129.068695 1869.699951 130.076508 762.219971 131.0849 8319.379883 133.100601 26807.439453 135.080093 7892.080078 135.116302 13109.179688 137.095596 7241.700195 137.132202 716.830017 139.074295 544.890015 139.111099 4922.669922 141.069504 9981.849609 143.0849 10029.269531 145.064499 1705.640015 145.100403 22887.0 147.079895 7203.700195 147.116196 22843.199219 149.095398 13409.419922 149.1315 7572.589844 150.046005 232.490005 150.135605 483.350006 151.053894 772.719971 151.110992 8777.990234 151.147293 943.820007 152.061798 6194.540039 154.076706 919.119995 155.0849 8028.200195 157.064301 973.289978 157.100403 24820.820312 158.072998 361.329987 159.079895 14802.790039 159.116196 29925.900391 161.095398 48023.300781 161.131897 22971.490234 163.074799 1448.160034 163.110992 21610.550781 163.147705 4799.620117 165.069199 6119.060059 165.090607 3676.23999 165.126694 29435.810547 165.164597 315.790009 167.084305 3349.530029 167.142807 774.130005 169.100494 24665.910156 169.123795 675.109985 171.079498 4309.209961 171.116196 51615.5 173.095505 22222.619141 173.131805 35306.300781 175.074402 9281.120117 175.110992 48999.199219 175.147202 13018.919922 176.061707 1418.709961 177.0905 22829.179688 177.126495 14096.129883 178.076096 2347.199951 178.166397 256.549988 179.105896 14993.959961 179.142197 1458.050049 181.1008 6273.310059 181.121902 3363.780029 183.078003 577.02002 183.116196 24957.009766 185.095505 8944.05957 185.131699 43820.78125 187.110901 17246.099609 187.147293 64604.570312 189.069199 2694.379883 189.090195 5291.02002 189.126801 18659.449219 189.162994 27602.019531 191.082596 693.73999 191.106201 2941.290039 191.142303 58909.171875 191.177795 1174.040039 192.090302 1438.300049 193.100296 4212.259766 193.121994 1916.349976 193.157898 7071.430176 195.116302 19935.580078 197.095093 2581.629883 197.131699 30977.859375 199.111206 10095.44043 199.147293 134080.140625 201.126801 61068.550781 201.162796 35166.570312 203.106094 6150.759766 203.142303 29270.789062 203.178207 2004.310059 205.100601 1078.839966 205.121597 3678.649902 205.158005 60221.570312 207.1008 3932.719971 207.116806 9444.120117 207.137405 976.450012 207.173492 43856.878906 209.093597 1582.839966 209.131195 19917.880859 209.155502 825.650024 211.111099 7873.629883 211.147293 25902.679688 213.126602 58722.691406 213.162796 41714.820312 215.085495 703.859985 215.142197 57617.660156 215.178604 7990.319824 217.121597 3195.97998 217.157806 84334.46875 219.1371 4805.040039 219.173294 28734.320312 221.132202 18055.400391 221.153595 2108.929932 223.110901 1999.869995 223.147507 40614.179688 225.126602 14720.080078 225.163101 17429.560547 227.142303 111067.34375 227.178696 10199.360352 229.1577 74728.796875 229.194199 708.72998 231.137207 7400.149902 231.173599 39223.238281 233.129105 1284.47998 233.152603 40569.140625 233.189407 3697.580078 235.167999 95572.78125 237.126694 3964.129883 239.142395 25919.25 239.178696 29608.009766 241.157898 46219.980469 241.194397 3834.350098 243.137695 4399.709961 243.173294 31861.830078 243.211807 383.0 245.152802 179801.8125 245.188797 3324.290039 247.167694 28938.529297 249.126007 594.280029 251.178497 28203.800781 252.147507 2754.800049 252.182495 6030.120117 253.158005 27204.099609 253.194 11884.009766 254.162094 5628.029785 255.137207 2136.360107 255.173599 19871.310547 255.210297 5208.759766 257.152802 13587.410156 257.188812 14941.639648 257.223114 452.959991 259.168304 48118.671875 259.204987 819.690002 261.184601 2420.379883 263.140106 1849.930054 264.183197 2639.459961 265.157898 46547.789062 265.194214 23912.419922 266.198486 2280.290039 267.209991 8832.55957 268.177612 4700.140137 269.153015 1789.280029 269.189209 28104.539062 269.226807 1295.050049 271.167908 8122.160156 271.20459 7537.330078 273.158997 2341.330078 273.183594 9504.599609 273.222412 1645.959961 274.167694 666.090027 275.177795 12591.30957 277.158112 3688.870117 277.193787 20832.509766 279.173401 12153.709961 279.209991 4308.060059 281.189087 54118.621094 281.22641 1157.339966 283.16861 11994.299805 283.204712 86293.523438 283.23941 200.039993 288.179108 571.950012 289.158997 998.200012 289.194702 4798.72998 291.173004 4436.200195 291.2099 4897.970215 293.18869 32101.0 293.225891 2936.719971 295.16861 1516.650024 295.20459 39226.921875 295.243408 727.200012 297.183105 5083.620117 297.21991 21290.259766 299.199402 45010.269531 299.238495 928.77002 301.214691 28206.269531 303.1745 2357.159912 303.211212 3452.469971 305.187897 5380.040039 305.226013 5901.330078 307.168396 788.320007 307.204712 17455.789062 309.183594 3388.679932 309.220398 54596.429688 311.19931 9869.669922 311.236786 16811.330078 313.21521 19649.779297 313.253906 650.0 315.23111 1457.599976 317.188599 2781.110107 317.2258 4289.129883 319.201294 4261.649902 319.241913 3729.129883 321.185089 1250.660034 321.221191 20076.490234 321.258514 2662.290039 322.225586 3375.899902 323.198486 4011.01001 323.235992 8094.27002 325.214996 80193.453125 325.252808 10433.0 330.228699 206.949997 331.201599 1406.180054 331.241699 1126.089966 333.220093 7049.580078 334.266388 353.529999 335.235992 96795.976562 335.27359 1072.439941 338.257202 8047.359863 339.230988 22154.140625 339.267792 19280.599609 341.209686 2697.560059 343.228607 2588.919922 345.217712 2545.459961 345.256409 12661.459961 347.236389 62347.0 347.273987 2468.459961 349.213013 3594.409912 349.290985 542.210022 351.23111 38727.558594 351.268799 15431.240234 353.207611 1372.050049 353.246704 227463.75 357.248291 637.650024 359.235992 4567.319824 361.252106 18326.740234 363.229614 18210.890625 363.267395 170789.125 365.247009 47071.699219 366.287292 3292.820068 367.262207 80689.546875 368.266602 8373.790039 369.241608 14313.429688 370.284485 559.049988 371.258514 22479.75 373.28949 10909.459961 375.268005 26433.650391 377.246704 61719.480469 377.286499 2318.399902 379.262299 118773.773438 381.237488 3868.73999 381.278015 462650.65625 382.281586 79170.242188 383.256714 5305.620117 387.2547 1399.910034 389.283997 22837.570312 391.26181 16901.580078 391.298798 97459.46875 393.278992 35900.910156 395.257385 684930.0 395.299194 608.669983 400.292389 6851.580078 401.268799 11267.070312 405.314301 97212.351562 407.295502 38937.171875 409.309296 179951.609375 411.289001 93292.578125 413.227997 1426.550049 413.268097 1020358.5 415.23999 9345.94043 415.28421 5433872.5 415.528015 297.709991 415.598114 241.139999 418.293304 18496.890625 423.325287 202568.1875 425.307404 8546.830078 427.319885 33538.78125 429.299408 577110.4375 433.309509 2121923.25 433.50119 2751.600098 434.31311 871923.25 441.33551 170221.109375 442.246185 337.070007 450.33429 3376.699951 451.213013 8291.459961 451.273193 68121.53125 451.320312 18563346.0 451.516602 332989.9375 452.076691 2172.389893 452.200104 3531.389893 452.451111 640.109985 452.57489 979.780029 452.810486 1072.069946 452.929993 517.859985 453.012299 494.119995 455.33371 3618.649902 457.294189 45764.589844 469.279785 40871.351562 469.330902 9842798.0 469.463104 364.950012 469.531311 122636.867188 469.816711 368.350006 469.955505 541.840027 470.265503 19187.240234 475.268494 292.01001 475.321411 15495.679688 477.335785 6016.950195 480.816101 300.859985 487.341797 49924.238281 492.354706 909.950012 493.330597 238649.375 495.345612 147327.984375 510.356598 30114.509766 511.291901 3542.100098 511.341492 2457243.5 528.978516 1240.680054 529.291992 175292.515625 529.352295 35017764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007859 PEPMASS=945.719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=alphitolic acid [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O INCHI=InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 INCHIAUX=PFCVZKFJHRCLCC-PGOIBATFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007859 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007859 SCANS=163 105.069099 951.919983 133.100296 2722.290039 143.084595 242.119995 171.116196 1068.150024 173.131805 1610.699951 177.162994 9058.040039 189.163498 10662.580078 197.132401 317.799988 199.147903 1789.97998 201.163101 4393.109863 203.178894 22183.650391 205.158295 16092.259766 205.192596 952.070007 207.173492 7250.939941 213.163193 4177.310059 216.184097 485.98999 217.194305 1389.359985 221.190201 223.279999 223.168198 744.570007 225.163895 1111.400024 235.169601 578.900024 239.179001 2677.449951 241.194305 10121.730469 243.210602 1662.609985 249.184204 8922.459961 255.210007 4986.790039 257.224091 883.450012 259.169098 7203.560059 259.208801 300.119995 271.242004 1609.140015 273.185089 661.0 285.184692 1819.26001 287.200287 6324.600098 295.242889 899.940002 299.199493 2346.379883 341.247986 1376.300049 365.320587 689.26001 379.335602 7589.47998 391.33551 37584.050781 409.346008 395134.34375 419.330414 2329.5 425.341309 26899.130859 427.356415 114872.992188 437.341187 289083.25 455.351807 212722.546875 473.362396 600657.5625 475.368805 31984.660156 479.369904 1173.560059 483.8255 331.609985 490.388092 1590.180054 492.337585 456.640015 495.344604 53893.0 501.8396 647.130005 536.361816 127.300003 546.452209 259.0 597.446716 272.850006 721.020081 779.280029 729.014526 2056.689941 736.999573 962.630005 740.497681 641.450012 740.994873 375.420013 899.714905 5433.580078 909.695984 6776.470215 927.707275 105988.671875 945.718323 757960.6875 END IONS BEGIN IONS TITLE=CCMSLIB00010007860 PEPMASS=945.719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=azukisapogenol [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O INCHI=InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34) INCHIAUX=VVWRIMSHBALFKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007860 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007860 SCANS=164 67.053398 964.429993 136.119705 2153.560059 165.091507 226.589996 165.162094 999.869995 167.142502 241.820007 169.026001 524.119995 169.101196 504.109985 175.112 1100.930054 179.142807 338.890015 187.036301 484.420013 244.262695 285.529999 248.172607 1769.199951 258.156708 183.369995 261.221191 6581.919922 269.190491 1967.619995 278.247314 1867.569946 301.141113 2012.660034 308.293915 15635.0 317.283691 506.98999 319.114594 394.290009 321.258698 2661.169922 323.236389 628.710022 325.214813 4620.100098 329.283997 971.960022 347.194 527.73999 348.286194 3233.330078 349.289093 10906.839844 369.238586 4301.830078 384.209015 386.73999 394.3526 570.960022 399.314911 7031.870117 413.267487 4990.259766 428.359589 2760.659912 443.285095 3530.409912 457.295105 4130.540039 459.327087 10094.610352 477.20871 187.5 480.373291 260.98999 481.365997 2826.100098 484.310089 487.519989 492.319305 414.790009 492.824005 338.570007 501.320709 5096.0 501.82489 396.130005 518.422424 6412.620117 521.233398 229.190002 521.832397 778.0 522.332825 325.279999 530.356873 1287.75 536.372192 143.970001 540.539429 121.120003 545.345276 2962.199951 546.44928 1588.130005 553.427002 547.76001 555.402588 2600.290039 567.444824 225.910004 569.418091 5342.700195 575.28717 1131.319946 581.453186 1370.98999 584.375305 200.979996 587.394226 500.640015 588.892883 123.93 589.370972 2895.149902 595.468994 1196.52002 599.429077 3886.159912 604.394287 665.26001 611.470581 891.48999 613.44519 13786.269531 617.450989 2929.330078 625.478271 983.280029 633.398804 1281.22998 638.384583 1510.060059 639.495483 1983.829956 641.47821 5735.049805 669.506714 3386.379883 683.524292 2022.640015 685.504517 5456.149902 699.518616 933.159973 701.498413 23728.560547 713.534973 1600.939941 719.479187 962.929993 719.983215 1018.190002 727.548523 1605.839966 729.531677 3044.820068 735.990723 513.590027 737.003174 1116.930054 738.0 7815.100098 740.457581 360.390015 740.999695 350.200012 743.547913 795.059998 750.604126 748.119995 754.636902 1653.109985 755.638123 450.049988 758.562927 538.669983 770.60791 110.339996 771.576416 2072.290039 775.540771 2136.840088 788.580688 487.529999 789.551819 7312.390137 801.585022 910.580017 815.60321 1297.23999 817.583679 8414.980469 825.313171 284.459991 831.593811 1054.709961 833.577209 12557.459961 836.569275 585.400024 845.615479 1705.47998 851.661804 1329.469971 859.624573 884.369995 861.60968 6012.040039 865.668701 3352.360107 870.577209 876.679993 876.645325 342.470001 891.624512 897.289978 897.703308 171.380005 904.665222 465.549988 906.641785 2409.550049 909.697327 2084.5 912.622192 501.359985 919.663879 477.640015 921.629272 10010.950195 927.706787 25334.679688 945.718384 1838436.375 END IONS BEGIN IONS TITLE=CCMSLIB00010007861 PEPMASS=487.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME="7,8-didehydrocimigenol" [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O INCHI=InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=VFWGQUZLHBLDFF-OSIIPQMASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007861 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007861 SCANS=165 67.053703 754.909973 77.0373 636.549988 79.053497 2586.040039 81.069397 3520.060059 91.053596 5711.819824 93.069298 6400.700195 95.048599 864.77002 95.084999 12997.519531 97.0644 2750.850098 97.100502 890.219971 105.069397 12369.719727 107.084999 15371.650391 109.064201 2989.449951 109.1007 18461.619141 111.0802 2495.72998 113.095398 1078.890015 115.054001 5480.560059 117.069298 8109.990234 119.085098 19115.789062 121.064201 1764.959961 121.1007 21948.859375 123.080101 21110.589844 123.116402 10276.209961 125.061096 262.890015 125.095703 10954.269531 127.053398 1819.410034 127.111298 2511.550049 128.061401 10991.480469 129.069107 11001.379883 131.085205 17750.060547 133.100693 20988.359375 135.080093 8118.649902 135.116394 9688.519531 137.095596 11872.129883 137.131897 1531.609985 139.053696 1312.26001 139.075104 6612.060059 139.111404 7851.450195 141.069504 16852.830078 141.0905 1604.359985 143.085007 19369.830078 143.1064 1621.670044 145.063507 546.030029 145.100693 31864.070312 147.079697 3266.790039 147.116302 25224.490234 149.095505 15720.400391 149.132004 12719.839844 150.046097 944.0 151.053802 2743.439941 151.0746 461.410004 151.111298 10405.05957 151.1474 644.700012 152.061295 21978.990234 153.126602 1794.930054 154.076599 3358.600098 155.085098 28122.869141 155.1064 1818.01001 157.100601 39598.238281 159.0802 3130.699951 159.116196 60723.25 161.095703 7401.97998 161.132004 23134.669922 163.054001 4295.540039 163.074905 391.190002 163.111099 5091.140137 163.1474 4028.429932 165.069595 30840.740234 165.091202 2406.780029 165.127197 7954.569824 167.084793 14455.730469 167.105896 3030.189941 167.142502 1905.589966 168.091995 4650.859863 169.063202 847.960022 169.100494 35137.410156 169.122299 5607.350098 171.079407 3553.530029 171.116302 44850.738281 173.096207 7196.879883 173.131897 38560.488281 175.110992 22563.369141 175.147598 14022.740234 176.061905 6262.350098 177.090393 1087.880005 177.126801 19963.580078 177.163101 1770.780029 178.077194 27260.990234 179.106094 2050.429932 179.142105 3564.439941 180.091507 5206.160156 181.062897 873.869995 181.100494 32395.869141 183.078995 954.969971 183.116196 44375.820312 183.138794 651.150024 185.095398 6197.470215 185.131897 57837.628906 187.053497 2660.600098 187.110794 7779.819824 187.147507 46021.328125 189.069504 19327.740234 189.126801 10559.040039 189.162506 6016.209961 191.084305 15706.429688 191.1427 6275.060059 193.100494 22132.220703 193.121597 21306.269531 193.158203 1042.75 195.079803 1666.300049 195.116302 44000.71875 195.137497 94817.859375 197.095505 3759.449951 197.154602 2267.689941 199.111206 9662.839844 199.1474 53659.75 200.061005 2446.219971 201.126801 17016.560547 201.162994 33874.308594 202.077301 25052.910156 203.142807 17892.160156 203.178299 3034.879883 205.100296 15161.070312 205.121597 706.840027 205.158203 10682.820312 207.116104 33005.429688 207.140198 1652.449951 207.172104 272.200012 208.086899 722.719971 209.094894 3011.090088 209.131805 55631.691406 209.155106 505.079987 210.102005 562.51001 211.110199 6642.22998 211.139496 90376.929688 212.134201 4073.959961 212.151703 9366.269531 213.069 2507.820068 213.127197 12248.919922 213.162903 39296.308594 215.084595 12351.339844 215.142502 15636.650391 215.178604 17248.269531 217.099304 8828.679688 217.121796 1472.23999 217.158005 17701.800781 217.193497 2072.98999 219.116104 13927.280273 219.137299 11411.200195 219.173798 14963.950195 219.210297 638.440002 220.123001 7164.509766 221.094406 2114.580078 221.132095 33072.089844 221.154495 8833.94043 222.137405 8499.089844 223.111099 4761.799805 223.147598 53736.851562 225.126694 10570.209961 225.162903 45420.429688 226.077194 4523.200195 227.142197 19007.050781 227.178604 35793.929688 228.091507 2890.449951 229.098907 4492.25 229.157501 22647.630859 229.194305 19388.519531 230.104996 2192.060059 231.115707 9165.19043 231.173904 13192.759766 231.209595 1603.650024 233.095703 371.299988 233.132095 31152.179688 233.154404 5389.680176 233.188995 1367.660034 235.108307 1972.27002 235.1465 45912.71875 235.171402 1660.310059 236.152298 11587.450195 237.126297 6867.109863 237.162094 114621.070312 238.167007 22664.109375 239.085007 1633.550049 239.142303 16748.189453 239.178604 75144.65625 241.100601 3078.98999 241.158203 20205.769531 241.194199 158332.0625 243.1138 4479.819824 243.137299 751.799988 243.173798 18849.699219 245.095001 272.859985 245.131195 7905.450195 245.153702 9830.990234 245.189499 15413.919922 246.139297 5491.140137 247.108704 777.030029 247.147507 26233.730469 247.169403 10387.990234 247.204697 4254.77002 248.153305 8414.040039 249.126099 2450.340088 249.162796 111052.789062 251.142593 15674.209961 252.095306 1247.640015 252.182404 9870.410156 253.157898 31190.349609 253.194199 29209.880859 255.113693 1080.02002 255.173294 113917.671875 255.210297 31407.070312 257.131012 4085.47998 257.152893 5070.009766 257.189209 60280.429688 257.2258 1445.390015 259.111115 419.440002 259.1474 20790.560547 259.169312 7751.330078 259.204895 215731.484375 261.163086 33152.28125 262.167786 8607.139648 263.1427 6338.02002 263.178192 48139.570312 264.182709 8321.599609 265.158112 23891.669922 265.194305 115134.976562 267.173187 29627.990234 267.209686 40330.980469 268.176697 3936.179932 269.153198 4375.259766 269.189209 36273.101562 269.229401 1511.47998 271.144897 5103.799805 271.167603 31002.189453 271.204895 8511.830078 273.183197 130196.617188 273.221313 24312.050781 275.140106 1058.589966 275.199402 147431.53125 276.181 10626.519531 277.158386 19266.279297 279.173706 57434.109375 279.2099 38917.460938 281.152802 578.130005 281.226593 5565.009766 282.193298 4249.029785 283.168488 9041.790039 283.204895 91314.382812 283.241486 689.119995 285.183105 55634.53125 286.185486 4221.419922 287.201813 5617.740234 289.156097 1964.26001 289.193512 60787.929688 290.164795 798.679993 290.1987 16555.619141 291.174011 19445.990234 291.209503 71049.351562 292.214386 16908.210938 293.152191 889.099976 293.189209 44077.28125 293.224701 27790.359375 294.192902 9122.290039 294.229706 5472.529785 295.168488 7030.850098 295.204803 32574.660156 295.243988 2375.800049 296.209015 4916.240234 297.183685 17194.669922 297.220398 27148.310547 298.224487 3250.320068 299.19809 13581.870117 299.245209 586.25 300.184692 2714.27002 301.193787 22732.220703 303.173004 4611.580078 303.208496 39289.71875 304.213593 7475.930176 305.189087 28614.490234 305.225098 34046.019531 306.229401 5468.910156 307.167603 632.77002 307.20459 76809.476562 307.242096 17883.150391 308.20929 19330.349609 309.184296 11937.019531 309.220093 112251.078125 309.257812 3284.459961 311.198792 36904.160156 312.252197 1484.23999 313.21521 11433.620117 314.196198 2414.719971 315.206787 18017.240234 316.216095 1496.469971 317.189514 6661.379883 317.225403 72837.21875 318.229797 18027.460938 319.203705 27867.380859 319.241089 45078.808594 320.246399 9096.620117 321.184113 3078.659912 321.220703 90783.632812 321.259094 7518.049805 323.198608 20604.230469 325.214905 141291.75 325.253998 10835.0 327.198792 4479.290039 330.203796 1193.97998 331.203491 25321.970703 331.240997 32980.839844 333.219604 27238.890625 333.257904 31011.699219 335.199005 5427.5 335.236206 283853.03125 337.213898 27457.220703 338.258087 13476.169922 339.230896 19549.880859 341.212402 23474.939453 343.233002 157505.9375 345.218506 10986.959961 345.256012 34455.589844 347.235596 25953.419922 347.275299 13000.950195 349.2146 66053.757812 349.251709 47545.988281 351.268707 40025.46875 353.246704 66901.976562 354.214691 329.149994 355.227997 17518.820312 356.220093 917.929993 356.278595 180.25 357.252197 27761.869141 359.235596 37145.53125 359.274811 22006.640625 361.250885 488589.90625 363.228699 19303.210938 363.308685 1111.180054 364.2724 36061.078125 365.24649 23174.140625 367.223206 20351.449219 369.283112 6017.959961 371.27359 26304.970703 373.243286 30636.619141 374.229889 1854.23999 374.253296 1441.119995 374.292908 2941.610107 375.267212 116967.0 377.24649 81106.90625 377.321198 20365.609375 378.288391 15049.0 379.223297 1871.829956 379.26239 698901.875 379.303009 3096.360107 381.237091 10236.009766 382.281403 32257.710938 385.235809 22880.730469 387.260712 3882.929932 387.304199 123882.828125 389.28421 92194.226562 391.262512 18880.859375 393.278412 104472.960938 395.257812 67220.523438 395.332001 3445.570068 396.302002 1419.150024 397.231293 1881.939941 397.274811 664396.75 399.244385 2354.969971 400.290588 5284.799805 405.275696 2874.600098 405.314606 273042.3125 407.295197 100195.507812 409.272186 6561.149902 411.288788 249212.171875 413.267609 7555.339844 415.297913 807142.375 416.162201 215.440002 418.285187 2211.060059 421.311005 8756.179688 423.284485 2289.090088 423.325195 171494.921875 425.305908 13650.669922 427.284698 13329.459961 429.299896 46753.738281 433.265411 10929.459961 433.309509 3875648.5 433.501709 27580.089844 433.556702 266.359985 433.631104 280.390015 439.320587 7330.899902 441.335693 19309.429688 447.288788 2208.070068 451.221008 7072.970215 451.267487 48373.800781 451.32019 14552781.0 451.451508 3064.290039 451.516693 308507.75 451.574707 50973.328125 451.647614 93590.296875 451.726013 77255.882812 451.798706 26346.990234 451.855988 5709.640137 451.926208 19373.220703 452.002411 2924.429932 452.076294 1258.47998 452.187195 3422.820068 453.1008 610.400024 456.339508 870.02002 458.343201 749.700012 459.345795 2866.469971 469.230103 10505.19043 469.275299 39762.039062 469.330811 14188481.0 469.464203 2294.100098 469.531311 278133.25 469.590302 47795.289062 469.664398 89137.476562 469.744598 70440.257812 469.818695 22507.160156 469.877594 5087.890137 469.948792 17135.099609 470.025696 1813.920044 470.107391 1315.390015 472.207703 724.440002 483.309509 2391.219971 487.290314 21091.339844 487.3414 6885356.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007862 PEPMASS=583.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME="23,24-dihydroisocucurbitacin B" [M+Na]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O INCHI=InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19,21-22,25-26,35,38-39H,11-16H2,1-9H3 INCHIAUX=BCSNGCDMERUCFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007862 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007862 SCANS=166 124.999298 298.630005 150.1362 224.729996 157.064194 758.039978 186.221802 413.190002 209.153503 1211.23999 229.193802 1327.75 231.062103 399.410004 247.241501 2388.459961 258.278015 730.380005 267.108704 351.109985 270.278503 2559.030029 292.213196 946.23999 300.130615 255.080002 317.137085 4383.47998 318.30011 3669.25 323.0849 661.330017 330.191711 348.630005 332.315002 978.150024 357.16571 456.769989 361.2341 22675.359375 367.113403 912.419983 375.175995 384.570007 391.267395 1324.780029 393.202087 989.23999 399.143402 326.679993 409.276489 1296.890015 417.192413 433.730011 425.2146 2005.670044 431.242401 11116.639648 435.249695 2575.98999 451.2836 4724.680176 453.220001 3925.52002 458.299713 172.139999 468.283997 32658.890625 469.175903 219.779999 471.273499 1693.719971 487.308899 9762.30957 505.279907 1426.199951 507.327393 1459.310059 513.240112 1599.300049 519.211914 637.5 520.286072 4755.779785 520.793213 3269.590088 523.30249 443304.59375 525.19519 175.399994 527.259583 1883.910034 529.798706 926.5 530.779602 193.940002 533.311829 14029.209961 536.221924 662.440002 537.2276 2242.77002 543.292114 1803.51001 543.292786 3889.790039 545.311707 13858.469727 550.630493 121.900002 553.276306 3377.070068 555.231079 1054.780029 557.240417 2124.600098 559.234009 1151.709961 562.348083 1024.689941 563.240784 398.700012 564.345093 504.450012 566.233093 129.539993 567.29248 27995.119141 567.346619 3318.929932 570.3125 1598.47998 571.286377 2424.090088 573.425171 589.969971 578.368103 176217.390625 583.203674 1702.680054 583.32373 1222875.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007864 PEPMASS=469.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=glabrolide [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O INCHI=InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 INCHIAUX=SSHDNSCEQSPWIM-FVTWEACWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007864 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007864 SCANS=168 91.053497 798.52002 95.084801 4538.080078 107.084801 3908.72998 108.079597 1083.699951 109.100502 6045.390137 115.053596 832.280029 119.085098 6855.850098 121.064301 509.470001 121.100502 7655.779785 123.116203 8280.230469 124.999496 1301.680054 125.095497 323.529999 128.061203 1855.23999 131.085007 1809.699951 133.100601 7380.080078 135.080002 2528.179932 135.116394 8019.0 137.0952 503.339996 137.131897 3595.47998 139.111099 2058.360107 141.069199 2012.599976 143.084793 1642.22998 145.100906 10060.230469 147.116394 7375.029785 149.095795 2554.040039 149.132294 3343.790039 152.061203 1434.030029 153.069107 915.200012 153.126907 278.600006 155.0849 1795.609985 157.100601 6122.279785 159.116196 11740.679688 161.095505 3454.47998 161.131699 8265.910156 163.111496 1153.27002 165.069901 3215.169922 165.127899 320.899994 165.162994 282.630005 167.084793 1058.810059 169.100494 1939.849976 171.116302 7358.209961 173.132095 35018.609375 175.111206 2806.469971 175.147507 25997.080078 177.126205 868.780029 177.1633 24386.490234 178.076706 2591.389893 181.099899 1042.97998 182.107803 535.909973 183.116501 2589.709961 185.098206 524.669983 185.132095 4879.290039 187.111496 1447.930054 187.147705 20362.710938 189.126495 2536.469971 189.1633 27273.939453 191.179199 3844.850098 193.100494 457.450012 193.121002 833.539978 195.116104 2473.530029 197.131897 8194.700195 199.112106 1055.959961 199.147507 11039.459961 205.122406 1592.209961 207.173706 2828.969971 209.132004 2626.679932 211.147903 7893.379883 213.127197 5603.629883 213.163193 6837.939941 215.142502 15418.570312 216.181396 325.049988 217.122101 2275.590088 217.158005 21445.800781 219.137405 8345.139648 221.153107 2520.0 223.1474 2447.709961 225.163193 6943.029785 227.142395 3122.97998 227.178894 6510.950195 229.123901 240.710007 229.1586 4381.97998 231.062302 2941.929932 231.173996 4677.850098 233.117401 1937.469971 233.153 29896.650391 233.189499 2247.25 235.168701 6906.040039 237.163696 2614.219971 238.166595 764.960022 239.179092 5868.870117 241.121704 967.780029 241.157806 4054.169922 241.194702 5966.259766 243.137695 3947.48999 243.173599 2837.909912 245.152802 3229.120117 245.188904 1973.699951 247.133194 4125.549805 249.162598 1626.410034 251.178802 8971.530273 253.195099 4462.859863 255.173904 5111.569824 257.152802 5687.22998 259.13269 6345.02002 259.169006 6389.370117 261.148102 37356.589844 263.179901 2226.669922 265.194489 7450.629883 267.173706 1746.410034 267.2099 10649.080078 269.152588 1622.47998 269.189392 11778.950195 271.169006 15364.950195 271.2052 3505.620117 273.148193 5368.72998 273.183899 14860.179688 275.164001 20573.609375 281.188904 2716.76001 283.168091 5091.830078 283.205292 5925.040039 285.220612 12914.419922 287.199707 28901.380859 289.179688 40488.03125 293.189209 307.230011 293.2258 1958.900024 295.17041 1598.609985 295.205597 2575.830078 297.184509 17413.460938 297.220886 1897.630005 299.162506 6715.629883 299.199799 10963.959961 299.237793 1254.339966 301.179413 29652.529297 301.215607 3127.76001 303.195312 4323.569824 305.228394 605.97998 309.184601 3336.060059 311.199707 57789.859375 311.236694 4267.509766 313.17981 4874.790039 314.219208 2541.870117 314.340698 805.580017 315.195007 351454.90625 319.23761 208.460007 323.19931 4247.810059 323.237305 984.309998 324.324585 642.22998 325.214813 14649.599609 325.252197 1730.040039 326.341614 580.840027 327.078094 1548.640015 327.194885 60562.96875 331.242188 2511.429932 335.200195 2727.830078 337.215393 4888.450195 339.23111 8867.759766 341.21051 16453.619141 345.257507 937.25 347.273987 814.309998 349.215607 3347.25 349.251801 2311.189941 352.23291 721.219971 353.210388 1667.119995 353.24649 4058.389893 355.226196 26540.910156 360.362701 286.070007 361.289398 723.330017 363.1409 612.289978 363.231689 5818.959961 365.246796 5615.129883 367.263 2147.76001 368.230713 1384.459961 369.280609 1917.900024 369.383514 336.799988 371.25769 5772.620117 374.362305 2673.439941 377.320587 851.97998 378.250092 1558.01001 379.2612 4009.689941 380.184601 287.329987 387.304504 15142.330078 390.253601 1062.579956 391.262787 13798.0 405.273804 1526.969971 405.314514 65468.398438 409.272888 5430.540039 410.311615 821.099976 423.325897 31113.519531 434.313385 53781.800781 444.281311 295.170013 458.296204 831.219971 459.271698 913.840027 469.22641 55921.808594 469.275909 80620.632812 END IONS BEGIN IONS TITLE=CCMSLIB00010007865 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=glycyrrhetic acid [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007865 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007865 SCANS=169 81.069099 962.619995 93.069397 1473.73999 95.0849 4979.419922 105.069298 2244.129883 107.084999 3184.02002 109.1007 2478.040039 119.085098 5575.689941 121.028 877.559998 121.100899 4371.680176 129.018005 386.019989 131.084503 639.219971 133.100601 5813.560059 135.116104 6141.990234 137.131805 310.480011 139.074493 1961.98999 147.116104 4087.820068 149.095596 1569.390015 151.111801 343.600006 153.090103 1636.599976 157.100403 2184.129883 159.116104 3379.340088 161.131805 4734.799805 165.088501 511.700012 165.126999 223.220001 169.099594 281.190002 171.115997 2438.300049 173.0979 414.859985 173.132294 9409.30957 175.111496 2579.97998 175.147507 36467.699219 177.127594 1251.170044 179.106293 1557.01001 179.142303 1640.73999 187.111298 262.809998 189.127106 2193.969971 189.163101 58048.519531 191.178604 21580.150391 193.121597 429.23999 193.158005 1514.02002 195.116196 495.429993 197.130997 1098.849976 199.147598 6931.200195 202.165894 272.809998 203.142395 3524.820068 207.031296 1819.359985 207.138596 575.659973 207.173706 4483.439941 209.188507 1029.219971 211.148102 1867.76001 213.126205 917.940002 213.162994 3874.070068 215.1427 3622.639893 215.178894 4662.160156 217.158203 36898.988281 219.173996 8736.969727 221.152802 6150.549805 223.063202 422.26001 225.124405 415.350006 227.141495 850.440002 227.178696 4086.879883 229.158401 1787.380005 231.138199 690.679993 231.173599 2821.800049 233.152496 994.030029 233.189102 1897.150024 235.168701 144141.84375 240.150803 977.210022 243.173492 1258.670044 245.153198 12279.400391 245.189804 6800.430176 247.131302 570.409973 253.193893 4246.77002 255.174194 5167.649902 257.150208 444.170013 259.168091 2346.72998 259.204803 2177.73999 261.184387 2402.25 263.163788 10297.879883 263.199707 1484.51001 266.25351 338.820007 266.998505 731.51001 267.171204 980.119995 267.210297 2834.820068 269.226196 1791.280029 271.205109 17916.25 273.184204 8457.429688 275.163696 2762.860107 277.178986 3905.469971 281.050903 5415.149902 281.187408 1275.569946 283.225098 2013.109985 285.184296 4943.890137 285.219604 3622.080078 287.237091 486.98999 288.203308 356.75 289.179504 2274.98999 291.195404 5518.629883 299.064697 153.059998 299.199707 6491.72998 301.140594 60221.210938 309.220703 593.919983 311.197205 3844.25 313.178314 1067.650024 313.214813 3829.550049 315.195312 2255.669922 315.231415 2310.600098 317.210693 51828.679688 323.236908 915.150024 327.194611 3976.570068 327.249908 27057.640625 329.211304 3177.139893 331.187897 1098.969971 331.226501 2831.580078 339.194092 1087.449951 341.208313 669.109985 341.248413 6520.279785 345.278412 326.600006 347.194214 1726.650024 349.292908 1695.869995 353.208801 4114.209961 355.070099 1815.579956 355.224487 4642.740234 359.255798 7659.620117 365.248596 630.340027 365.317993 595.0 380.338287 184.75 381.239594 284.269989 386.293793 988.77002 387.214386 5910.700195 389.319794 13455.349609 393.316895 5663.799805 394.403198 164.0 403.30011 8099.390137 407.330414 42986.589844 408.334198 14988.599609 412.41391 223.130005 415.301697 41505.691406 421.309814 43182.160156 426.343811 24263.980469 431.294891 1201.780029 433.308594 391.709991 435.325287 49518.621094 439.320404 344857.9375 449.30481 6159.660156 453.33609 317158.28125 457.292603 15735.740234 465.404907 316.76001 467.316406 41568.628906 469.331207 200349.9375 471.293915 26826.779297 471.346893 6128760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007866 PEPMASS=1037.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=jaligonic acid [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O INCHI=InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20+,21+,22-,25-,26-,27-,28+,29+,30-/m0/s1 INCHIAUX=OWODMVTTWPVWQA-COFJZONBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007866 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007866 SCANS=170 91.053497 1686.0 95.084602 3249.199951 105.069298 8953.490234 115.053596 1807.97998 117.069 1295.410034 120.088097 525.799988 123.079903 487.320007 123.116501 1055.329956 125.095596 1909.290039 128.061798 4101.779785 130.076706 1478.030029 131.085098 16805.880859 135.079895 319.869995 137.095703 546.75 141.069702 2261.929932 147.080307 478.899994 148.119797 1555.349976 149.059601 386.040009 149.094894 1228.26001 149.132004 4895.970215 151.111099 906.619995 152.061096 1271.890015 159.079193 598.22998 159.116302 55428.730469 163.147598 5049.600098 165.069504 1074.800049 167.085007 463.380005 169.100693 9640.5 175.110794 1645.089966 175.147507 46105.019531 179.106094 890.460022 181.100601 1258.449951 189.127197 2467.110107 191.142502 4470.140137 193.121902 9740.219727 195.115997 1788.540039 197.132004 12757.490234 201.163193 79749.179688 203.142593 13060.240234 205.121796 4990.350098 207.115005 579.969971 207.137497 4489.180176 212.150497 1111.77002 213.126602 1703.050049 219.137299 58839.910156 221.152893 12103.480469 221.187302 709.969971 223.147705 4057.139893 223.169296 3239.550049 225.162994 5534.899902 227.179199 19263.640625 229.194595 1905.869995 231.173904 27344.619141 231.211395 491.709991 235.167999 8861.320312 239.178894 8395.490234 241.120499 573.320007 241.158798 523.52002 241.194199 9964.120117 243.137695 7396.819824 243.210495 394.279999 245.116592 1133.640015 245.153198 63506.730469 245.189194 1471.030029 249.184998 3114.360107 250.166397 294.679993 251.179398 4628.470215 254.197998 1441.290039 255.137405 1671.910034 255.209198 1388.670044 257.15271 7760.129883 257.189514 2296.969971 259.132385 2387.399902 259.204803 2744.209961 261.183502 1710.969971 263.126892 1265.98999 264.184906 696.190002 265.194489 18726.980469 269.152893 3180.48999 269.225098 621.669983 275.128693 1110.829956 275.200195 1046.050049 277.143188 25541.830078 277.195007 5751.529785 279.158203 2811.530029 279.209595 6340.540039 281.225494 3908.139893 283.168915 5235.680176 285.184113 9272.139648 289.144989 831.890015 290.2005 353.040009 292.214905 614.369995 293.189514 885.880005 294.230988 355.920013 295.167511 2084.800049 295.204315 1708.630005 297.18399 3493.830078 299.199493 6865.120117 303.156891 2133.610107 303.210297 2389.47998 305.2258 3023.080078 306.178101 1041.48999 307.204803 528.140015 315.224792 1300.22998 316.16449 154.880005 317.174286 4228.839844 317.224792 5882.290039 319.191895 1507.26001 319.241913 1076.380005 328.234711 957.460022 330.179413 535.320007 334.26059 938.01001 335.198608 2607.899902 341.175415 262.869995 341.210999 1560.420044 341.245209 1027.359985 343.189697 2622.27002 343.241608 1143.150024 345.206909 2944.47998 345.258301 927.190002 349.288513 795.890015 350.219086 553.890015 351.230591 2356.939941 353.210388 1862.550049 353.246399 2190.22998 355.189911 2934.110107 362.292206 3182.070068 363.232086 8441.929688 363.303711 8194.830078 365.245911 1829.109985 367.224487 568.210022 370.210999 402.130005 373.288605 111555.203125 377.247009 3439.72998 379.261902 9972.389648 381.241089 3110.219971 381.312988 1744.959961 383.273499 941.669983 384.223602 2468.699951 391.257507 1269.280029 391.299194 311210.96875 395.222198 2933.399902 395.29541 3385.120117 395.329193 859.630005 397.236115 6658.069824 397.308594 165.289993 401.283386 15750.370117 408.298004 19736.359375 411.319885 5130.759766 417.278992 7730.299805 419.294312 443587.5625 422.311401 2698.600098 425.267487 20821.619141 425.305511 19956.839844 427.318695 2512.600098 429.277191 1762.060059 435.289398 27392.789062 437.260498 2288.280029 437.304901 484439.21875 440.284607 1083.890015 440.322601 2830.800049 441.299805 7469.939941 453.299988 132746.703125 455.315002 89474.757812 457.322693 6182.330078 465.299988 670163.9375 471.310791 98017.0625 483.310699 752184.5 486.322388 5548.850098 487.306305 9556.459961 497.323792 6717.939941 501.274292 3745.889893 501.321289 1154223.875 501.526794 859.780029 515.783813 230.479996 519.331909 112829.460938 521.250793 459.230011 523.292603 1212.589966 525.340271 586.97998 529.786987 215.460007 531.294373 5206.450195 533.311096 9799.610352 536.355103 9372.879883 538.302185 1339.130005 538.80542 1649.890015 547.808594 1642.780029 564.389709 16201.209961 579.361816 1147.73999 592.420593 18608.320312 595.472778 135.160004 606.400085 1794.150024 618.401672 3398.73999 626.406616 2242.110107 628.42157 127.900002 703.943115 155.100006 706.488281 158.139999 711.435791 105.629997 711.923584 138.160004 717.515686 285.25 725.938904 150.889999 726.950684 219.0 732.44043 334.209991 732.937012 203.570007 739.928223 388.779999 746.936279 110.839996 748.929871 761.27002 755.468201 1205.01001 756.954285 313.470001 761.958374 193.949997 763.934814 101.059998 764.447021 403.179993 764.946228 409.899994 770.48407 689.919983 770.946594 879.359985 771.575012 602.099976 773.551819 638.219971 774.585205 393.079987 775.938599 103.400002 778.441772 296.670013 779.960022 408.5 780.476379 252.690002 786.948425 157.0 788.950623 312.440002 789.481628 2072.419922 789.982971 1456.930054 797.463623 1136.599976 797.972473 1130.48999 800.602783 2071.969971 845.611816 107.059998 861.609497 190.570007 889.605408 397.059998 908.619019 131.509995 919.613586 392.390015 935.603882 2742.52002 940.614014 81.860001 947.603882 371.839996 948.518372 107.0 951.63739 266.089996 953.616089 3934.98999 965.612915 3365.300049 971.62677 4840.910156 979.560181 234.479996 980.566589 634.140015 983.624207 8791.429688 989.633728 1780.859985 991.65448 3636.22998 994.670593 347.779999 1001.636292 23536.759766 1005.634888 719.320007 1007.646179 8158.0 1019.646179 115130.90625 1021.106689 210.729996 1023.610596 1056.51001 1026.553589 173.059998 1029.615967 1330.130005 1030.113403 272.929993 1032.118896 113.459999 1035.639526 2598.300049 1037.564941 8149.470215 1037.657349 2973282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007867 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=liquiritic acid [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-IDZWEYSVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007867 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007867 SCANS=171 81.068901 1175.890015 93.068901 3510.929932 95.084801 6952.259766 107.084801 5035.589844 109.100601 2252.219971 119.0849 17979.390625 121.064201 1091.689941 121.100502 6742.660156 129.019897 555.549988 131.085007 1422.030029 133.100403 5782.02002 135.116501 9308.280273 137.094803 536.909973 137.131393 838.630005 139.074997 7377.509766 141.091095 349.950012 143.0849 1378.449951 145.100296 4685.589844 147.115997 5258.169922 151.111206 1009.280029 153.090607 1149.589966 157.100693 3697.100098 159.078796 237.820007 159.115997 4149.910156 161.131699 6121.25 163.109497 272.730011 163.1474 1860.869995 165.090607 944.659973 172.118103 366.26001 173.131805 8937.089844 175.110703 2242.47998 175.1474 117618.5 177.127594 1047.540039 177.162796 9482.129883 179.105804 2148.48999 179.141907 1865.310059 185.080002 650.409973 185.131699 1230.959961 187.147598 3585.060059 189.126404 1346.780029 189.162994 190229.546875 191.178696 44381.839844 193.158096 5870.950195 197.131195 795.390015 199.147598 10854.950195 203.141998 4748.470215 205.158295 733.400024 207.031403 1371.930054 207.137299 437.119995 207.173706 10485.469727 209.131302 270.309998 209.189301 1392.27002 211.147202 2815.810059 213.163193 4609.02002 215.142807 7610.580078 215.178802 13515.650391 217.157898 131321.15625 217.193802 978.030029 219.173004 23515.580078 221.152893 14092.459961 225.163696 1442.810059 227.141907 532.070007 227.179001 3988.52002 229.158096 1466.319946 231.173706 3433.280029 233.188797 5278.779785 235.168503 529084.8125 239.178604 916.590027 241.158707 231.339996 241.194107 2636.52002 243.136902 540.049988 243.173492 1446.180054 244.216095 479.730011 245.153 40773.941406 245.189301 9448.570312 248.9879 242.929993 251.178802 267.600006 253.194504 4147.549805 255.210007 1698.420044 257.1521 347.109985 258.193787 260.839996 259.166107 3097.919922 259.204712 5913.169922 261.147797 2294.149902 261.183289 1873.02002 263.163605 12342.150391 263.199402 4982.25 265.019897 640.719971 265.194794 941.51001 266.998199 590.929993 267.2099 6829.919922 269.189606 967.280029 269.226196 1842.880005 271.205109 29658.949219 273.221405 1476.670044 275.163605 5105.970215 277.179413 5276.009766 277.215088 1180.069946 281.050507 4168.790039 285.220306 8858.769531 287.199707 2539.649902 287.236511 357.529999 289.179199 5072.549805 291.195312 5190.27002 297.220093 1252.469971 299.19989 8830.639648 301.178986 802.320007 307.23819 175.919998 309.2565 392.549988 311.198303 1471.709961 313.215393 5083.830078 317.210297 77683.226562 323.23819 347.209991 325.254089 246.699997 327.140991 944.150024 329.2099 3707.840088 333.255798 2112.689941 337.252594 358.100006 342.252594 138.910004 345.241608 974.75 347.27179 249.679993 351.268585 573.190002 355.06839 1005.719971 360.2612 424.799988 363.302887 145.100006 365.246399 959.080017 365.282715 700.570007 379.263611 1602.619995 379.33429 674.169983 389.319397 34005.609375 393.277893 805.73999 395.294312 809.969971 398.278809 236.679993 407.329987 161323.78125 417.313904 4534.459961 425.34079 199796.125 435.325195 156054.03125 453.335693 1086835.5 471.290588 70677.742188 471.346588 23500784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007868 PEPMASS=945.718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=mesembryanthemoidigenic acid [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]1(CC[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]2C1)C)C(=O)O)CO INCHI=InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26+,27-,28+,29+,30-/m0/s1 INCHIAUX=CZWBKSDPBWNHGO-DPJNYECVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007868 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007868 SCANS=172 98.983498 2117.51001 107.0849 3718.830078 117.069504 1205.01001 119.084999 21825.580078 134.103394 448.859985 135.116302 7651.350098 145.100494 8997.129883 147.116196 8664.110352 159.116196 13945.790039 161.1315 10310.629883 163.147293 11186.169922 165.127304 783.039978 169.100296 529.130005 173.131805 6947.939941 179.106293 985.299988 179.142502 2680.590088 181.1203 472.790009 187.147507 17711.910156 189.162903 28574.529297 191.142502 3550.76001 191.178604 225707.046875 197.132507 812.190002 201.162994 44788.539062 203.178497 62407.511719 205.158096 4386.959961 205.193893 8589.629883 207.136398 1138.48999 207.173203 4552.910156 209.117493 1121.209961 213.162903 5876.009766 217.194397 24423.220703 219.137405 2187.639893 219.173492 28628.189453 220.213196 321.149994 221.188599 3775.540039 225.147202 1377.52002 225.161499 1270.089966 227.178299 3503.610107 229.194504 8896.759766 231.136902 311.040009 231.210205 6778.470215 233.152893 3634.360107 233.188797 2560.439941 235.205307 526.919983 238.150604 435.779999 239.172302 1802.439941 241.193893 2665.179932 245.152802 4978.189941 245.189407 4258.709961 245.225098 6704.209961 247.168503 16307.679688 247.204697 6519.580078 250.999695 292.589996 251.163803 6625.200195 253.193893 2156.73999 257.189209 1025.689941 258.229095 186.550003 259.204987 2941.860107 261.220703 6984.939941 263.16391 6741.910156 265.179199 44373.441406 267.208893 1612.72998 271.166992 273.440002 271.2052 2046.609985 272.293091 493.309998 273.184113 1506.839966 273.221497 1359.079956 275.164215 1335.920044 277.179413 8077.970215 281.224701 817.880005 285.182098 439.589996 285.220703 1425.849976 287.198212 639.679993 289.179901 1720.069946 291.194885 9944.799805 299.199493 774.849976 301.177185 799.210022 302.185699 1402.660034 303.194611 3581.899902 307.231903 1121.0 311.192505 229.449997 313.25351 878.340027 316.318909 423.579987 319.228394 2358.800049 325.252899 561.200012 331.226288 4243.040039 333.243408 1073.680054 337.252014 341.070007 343.226105 1276.969971 346.245911 421.23999 347.258789 667.450012 357.241608 2406.639893 359.256714 4235.700195 376.258392 31161.300781 386.277405 440.609985 391.335388 19252.179688 395.329102 1147.410034 398.349213 4355.200195 409.345795 133700.875 411.288086 1624.530029 413.306793 975.27002 425.34079 18781.529297 427.356293 120655.84375 430.370209 655.140015 437.340912 20169.960938 455.351501 1715427.625 455.547791 1099.869995 471.346497 582837.9375 474.365204 69174.8125 483.832703 146.770004 518.420227 2849.100098 546.450928 1299.449951 572.432495 396.399994 580.43811 355.309998 707.482605 7875.549805 708.023682 2263.310059 709.536011 529.890015 754.635498 588.340027 881.694519 228.75 891.684326 441.059998 899.715881 1707.060059 909.695679 12878.650391 913.69397 2655.149902 925.689087 1621.670044 926.640198 1298.640015 927.706909 148937.46875 943.197693 292.390015 943.701904 200696.3125 944.202576 50025.550781 945.717407 1456192.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007869 PEPMASS=477.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=panaxatriol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-UXZRXANASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007869 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007869 SCANS=173 67.053299 1924.949951 77.041298 588.710022 79.053497 3769.47998 81.069199 12589.860352 91.053596 4844.22998 93.069298 5171.72998 95.0849 16376.299805 99.080399 4019.540039 105.069199 13373.05957 108.088203 1119.030029 109.1007 99179.851562 111.079597 1495.560059 111.116402 481.859985 115.053703 2662.01001 117.069504 1702.51001 119.0849 25840.759766 121.1007 19032.480469 123.116302 34583.949219 127.111198 65822.890625 128.061493 3620.169922 129.068893 2135.959961 130.076096 598.77002 131.085007 6174.160156 133.100693 31126.640625 135.079407 1399.290039 135.116394 18655.519531 137.095596 2103.76001 137.131607 3455.429932 139.111099 1999.160034 141.069595 4773.790039 143.085403 5146.359863 145.100601 28244.380859 147.116302 36660.410156 149.095398 1218.48999 149.132202 14954.339844 151.111099 7269.740234 151.147995 1365.540039 152.061493 2866.709961 153.126694 1020.23999 154.075806 440.619995 155.084702 3558.199951 157.100693 9563.05957 159.116394 32198.640625 161.096695 684.390015 161.131897 41626.511719 163.111496 3359.610107 163.147507 20406.150391 165.069702 3106.48999 165.126907 2483.149902 165.1633 893.25 167.085205 819.130005 169.100403 6623.350098 169.121796 409.640015 171.116302 13834.5 173.132004 28604.710938 175.111298 1655.609985 175.1474 24448.730469 177.126907 3891.73999 177.163193 10858.530273 178.076508 1956.400024 179.142197 4464.779785 179.177994 541.320007 181.1008 1945.75 183.116196 8184.439941 185.131805 19971.910156 187.110703 629.409973 187.147507 102621.203125 189.126602 2577.209961 189.163101 75144.328125 191.143005 3135.060059 191.178604 13506.19043 193.100403 455.089996 193.158096 2001.839966 193.195007 533.369995 195.116104 3588.629883 197.132202 9737.099609 199.1474 20169.630859 201.126602 1006.659973 201.163101 34290.121094 203.1427 8479.019531 203.178802 94288.703125 205.158096 24219.199219 205.193604 6517.259766 207.173706 83023.28125 209.131607 4803.620117 211.147202 11562.209961 213.163193 26325.109375 215.142105 1369.369995 215.178802 74655.507812 217.158295 6877.97998 217.194504 151740.125 219.173599 8318.910156 219.209198 8891.570312 221.131699 440.549988 221.189499 7710.180176 223.147095 5775.620117 223.169006 1590.76001 225.163193 13691.879883 227.178696 21803.609375 229.157898 2153.909912 229.194595 20975.439453 231.173996 7717.930176 231.210098 10568.160156 233.189499 29208.679688 233.224792 1579.47998 235.147598 374.23999 235.204895 4429.569824 237.163101 8001.430176 237.221207 679.25 239.178894 19672.029297 241.156601 751.820007 241.194397 34215.921875 243.173599 3122.620117 243.210098 22737.669922 245.189697 7355.080078 245.225906 13887.450195 247.205093 1588.550049 249.162506 549.599976 251.179092 8356.009766 253.194504 26143.189453 255.173599 2262.449951 255.210007 36162.269531 257.189514 16094.360352 257.2258 27262.869141 259.205109 28899.509766 259.240997 10127.889648 261.220795 5036.5 261.256104 646.429993 263.236694 773.72998 265.194794 9513.429688 267.210114 23761.130859 269.190002 3682.429932 269.2258 36409.261719 271.204987 16557.310547 271.241211 28539.070312 273.220886 21457.560547 273.256592 11026.150391 275.235992 2502.25 277.21579 2026.109985 279.21051 14211.379883 281.225891 39331.761719 283.2052 5083.459961 283.241394 33082.0 285.22049 15673.490234 285.256592 9507.290039 287.236511 12228.519531 287.272186 3354.429932 289.214813 1128.25 293.2258 23719.470703 295.241089 47333.890625 297.220612 8232.459961 297.256897 31069.179688 299.236206 27255.189453 301.252014 15227.769531 304.2995 11078.370117 306.234192 564.799988 307.241089 9095.299805 309.257294 23904.199219 311.236115 18692.929688 311.272614 31130.289062 312.276093 8570.0 313.251892 50882.890625 315.230011 600.429993 316.271088 1938.77002 317.247101 2017.51001 320.245789 630.359985 321.256714 37150.519531 325.252106 5688.299805 325.287994 6378.350098 327.267609 21554.820312 329.24649 2993.050049 331.261902 5213.870117 335.272614 68823.453125 340.308411 1223.619995 341.283295 11415.490234 343.259003 568.02002 343.317596 4963.279785 345.2771 4702.959961 347.270508 8052.660156 349.288391 88480.4375 350.291687 33320.679688 353.321899 791.390015 355.296814 5860.22998 359.292694 851.22998 362.29541 1075.540039 363.141998 133.889999 363.303986 12899.719727 365.319702 40566.589844 367.299011 184629.8125 371.294006 7446.629883 377.318298 1832.459961 379.336609 5927.5 381.314514 7733.509766 382.354889 268.630005 383.330109 56796.128906 385.309906 35281.710938 390.327209 1943.699951 395.367004 5432.709961 397.307709 1842.420044 397.347809 3745.060059 399.325104 7964.350098 401.343414 3071.840088 405.310394 1947.98999 405.351105 821642.8125 413.377991 558.960022 415.358795 348.450012 423.32019 7422.350098 423.361694 2110717.75 423.5513 6039.149902 441.328613 7337.290039 441.372314 1867236.875 441.56601 2773.01001 445.224091 575.200012 447.241302 578.900024 455.313599 8974.389648 458.790894 119.099998 459.267914 3591.75 459.335205 18129.0 459.383087 3405591.5 459.581207 31105.720703 459.636414 389.790009 459.712494 571.890015 459.791809 454.859985 459.86441 322.579987 467.350403 1390.280029 467.390198 477.339996 472.310699 291.309998 473.260895 1169.530029 475.269104 3602.73999 477.293304 13646.080078 477.34079 31529.560547 477.393799 10866886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007870 PEPMASS=1033.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=phytolaccagenic acid [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC INCHI=InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 INCHIAUX=YAGYBNOEVSEGSL-HGDAMUQJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007870 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007870 SCANS=174 91.0532 1347.01001 93.069099 1563.140015 95.084602 2425.72998 98.983398 2210.300049 105.069199 4127.049805 107.084801 3536.97998 109.100502 2450.939941 115.0532 1559.76001 117.068901 890.530029 119.0849 6964.0 121.100601 4992.399902 123.116402 1353.459961 128.061203 2359.110107 129.068695 1325.5 131.084793 5649.02002 133.100494 9514.480469 135.079803 558.580017 135.116501 3422.679932 141.069504 2073.600098 143.084793 2803.439941 145.100601 11753.110352 147.116104 12191.650391 149.131805 6214.660156 151.110703 328.170013 155.085297 1014.309998 157.100494 5250.359863 159.116196 22087.289062 160.119598 2748.939941 161.095901 558.150024 161.131699 15739.379883 163.074707 757.419983 163.110596 1422.140015 163.147507 6451.689941 169.100296 2378.52002 171.115906 7325.049805 173.131699 33232.710938 175.110504 1318.76001 175.147293 19232.470703 177.126907 1702.589966 177.162994 12792.599609 179.142395 672.289978 183.115097 1270.02002 185.131607 11242.990234 187.147293 89003.773438 189.126099 2876.0 189.162903 68037.523438 191.1418 1242.810059 191.178207 9336.040039 193.121307 1333.400024 197.131699 1919.550049 199.147003 6700.930176 201.126495 1270.829956 201.162903 20814.939453 203.142105 2954.959961 205.121307 501.279999 205.157898 26534.390625 205.193695 793.369995 207.137207 9621.629883 207.173401 44086.851562 211.146805 1893.920044 213.163101 13131.419922 215.142303 8247.129883 215.178604 15772.349609 217.119598 315.940002 217.157501 3012.379883 217.194 5294.459961 219.136993 7206.490234 219.173401 9380.040039 219.209 353.25 221.152695 8647.150391 223.168198 1674.77002 225.163101 2227.070068 227.178696 5452.22998 229.029999 166.470001 229.158005 1300.800049 229.194397 4264.600098 231.061996 2489.780029 231.136597 2384.98999 231.173599 7304.859863 231.209106 1054.140015 233.152496 22230.119141 233.189194 5155.240234 235.168198 13374.929688 235.205505 610.73999 237.183701 3524.080078 241.194397 6701.629883 243.173203 764.830017 245.152893 7744.310059 245.188507 2256.25 247.168304 174187.9375 253.194107 3254.02002 255.210007 4152.25 257.151611 1345.819946 257.189514 914.380005 259.168304 6076.279785 259.204987 2492.209961 261.183685 7254.850098 263.201904 1093.380005 265.192902 1617.25 267.210205 4884.109863 271.167999 1355.640015 271.203186 911.059998 273.183807 4702.439941 275.162994 565.109985 275.199402 3843.879883 277.214691 605.039978 279.1586 1586.030029 283.205688 454.829987 285.221191 1576.530029 289.072906 1362.839966 289.153992 913.22998 289.214996 4254.359863 291.1586 3658.949951 291.231201 630.109985 293.174194 13769.160156 293.226807 1135.130005 295.240906 1725.380005 297.183289 449.869995 301.216003 1782.959961 303.230408 1113.119995 305.174591 1743.910034 305.225311 1426.079956 307.190094 1314.27002 307.240204 1006.700012 309.257111 1936.670044 312.359894 685.799988 315.230896 2521.610107 319.187897 1256.76001 319.240814 4802.029785 323.237488 561.599976 327.230896 5249.629883 333.256287 5017.870117 335.220886 297.25 337.211212 585.75 337.250214 1129.670044 339.23111 3698.620117 342.372314 550.690002 347.272186 1117.22998 349.287415 1048.640015 351.230408 896.719971 351.26709 1244.01001 353.246002 2282.949951 355.264496 2044.849976 359.220001 3233.780029 361.28949 747.559998 365.244995 1932.22998 365.318909 3713.27002 367.259613 1059.329956 369.239105 5609.970215 372.347595 190.300003 373.235504 2185.300049 375.303406 51406.421875 379.2612 7497.439941 381.239807 1236.199951 385.288513 781.030029 393.313995 280902.40625 399.251312 4307.859863 403.299011 6369.549805 409.308807 4400.660156 411.250092 2452.209961 411.324799 55317.910156 421.309387 62917.421875 425.268188 1434.209961 425.34021 19320.220703 435.247986 1387.339966 435.324707 169756.1875 439.319794 29295.630859 443.323303 3321.879883 445.311401 4005.159912 453.292908 2938.899902 453.335388 907835.875 453.531311 193.919998 457.291901 2859.25 463.320587 17713.429688 467.316406 7989.609863 469.330505 51137.230469 471.345886 240380.78125 472.349487 87706.453125 481.330414 648434.125 486.333008 882.630005 493.400787 619.830017 495.345703 7099.899902 495.388702 619.01001 499.29361 3348.860107 499.341003 938444.4375 499.546204 223.100006 507.303589 1052.079956 509.278687 875.5 510.25589 414.619995 511.376312 1247.23999 513.390076 261.320007 514.794189 191.270004 517.351501 305831.3125 519.291626 1237.48999 522.319824 575.030029 523.374329 1860.869995 527.261902 1516.459961 534.273193 423.690002 534.378174 104750.539062 536.826172 495.450012 539.333313 384856.03125 539.403076 915.460022 541.393616 743.820007 553.422119 1978.73999 555.256592 1294.25 555.307373 9710.44043 562.409302 12727.679688 567.441406 459.140015 573.271606 4574.490234 576.446472 2219.780029 577.383606 10863.480469 580.267029 597.869995 581.453003 2517.26001 590.440186 3157.560059 596.286072 1168.890015 596.473022 823.849976 598.454773 602.0 604.441406 1151.97998 609.481506 486.309998 612.467285 183.270004 613.442688 3325.23999 614.297729 973.25 616.428284 2962.050049 624.424377 1181.77002 625.478699 1768.099976 629.368713 785.840027 639.494812 2335.97998 653.508484 611.590027 657.367676 1742.390015 657.469177 5463.0 689.389221 9244.419922 697.535706 944.090027 714.534912 1241.439941 729.531921 1364.77002 744.555481 989.559998 757.559021 1376.040039 770.592224 397.309998 771.973999 174.630005 772.589783 1914.319946 785.982483 401.5 794.487793 1034.530029 794.995117 1583.550049 798.005676 1754.170044 798.624329 3985.22998 805.534973 908.630005 806.039612 761.090027 810.972473 141.699997 839.567993 7413.600098 841.001892 156.039993 891.623413 564.02002 903.654785 1004.690002 909.654175 2346.909912 917.661926 425.290009 935.655212 588.539978 953.678284 1161.52002 965.655518 6396.430176 971.694885 3064.969971 979.666687 1428.280029 989.437622 257.350006 989.706726 178529.5 997.673218 3871.530029 1001.669922 11822.860352 1008.693481 652.330017 1015.685486 40511.320312 1025.187256 97.0 1031.661621 12860.80957 1033.696289 1758096.875 END IONS BEGIN IONS TITLE=CCMSLIB00010007871 PEPMASS=1065.69 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=phytolaccagenin [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC INCHI=InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 INCHIAUX=CYJWWQALTIKOAG-FLORRLIPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007871 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007871 SCANS=175 79.0532 556.27002 95.0849 2848.139893 105.069397 5420.299805 109.1008 3080.75 115.053902 3342.02002 119.085098 9039.259766 121.1007 4166.529785 123.1166 1094.319946 127.053703 805.880005 128.061707 5101.350098 129.069 2923.610107 131.085098 8673.120117 133.100693 10080.860352 135.079697 815.01001 135.115997 3195.129883 142.076706 2668.449951 143.085007 7560.580078 145.100601 39140.429688 147.116302 14136.969727 151.111206 355.559998 152.061493 2754.100098 156.092102 2476.780029 157.1008 18537.699219 159.116196 51407.179688 161.095901 2692.399902 161.131805 25082.080078 163.075195 1452.910034 163.1474 5423.700195 167.084702 332.200012 169.100693 6706.97998 171.116394 31739.289062 173.131805 91194.90625 175.147598 43488.089844 177.126907 2694.129883 177.163406 10693.150391 179.083405 291.25 182.106506 475.320007 183.116104 3890.48999 185.132004 61455.789062 187.147507 344218.71875 189.127106 5201.47998 189.162399 25220.349609 191.000793 7083.399902 191.142395 11238.469727 191.178894 5819.709961 192.979294 2415.73999 193.099792 391.450012 193.158295 3325.139893 195.116302 2411.550049 197.132004 9422.719727 199.110992 1060.97998 199.147507 77188.34375 201.127197 5341.890137 201.163193 38447.910156 203.142502 28202.300781 203.178497 6693.319824 205.158203 41577.929688 205.194 655.830017 207.031799 31260.160156 207.137695 7972.180176 209.010696 4714.410156 209.132507 3719.959961 210.990906 386.440002 211.147598 8565.700195 213.126205 1760.780029 213.163193 47379.378906 215.142395 8687.55957 215.178604 12170.679688 217.158203 12429.05957 219.137604 10272.719727 219.173904 18872.509766 221.153107 50911.980469 223.063797 1345.339966 223.168701 11789.839844 225.042999 3873.320068 227.179001 15043.209961 229.120804 515.609985 229.158005 5242.640137 229.193497 2151.469971 231.137497 9539.25 231.173996 13892.610352 231.210297 1125.670044 233.153107 45996.140625 233.190094 3375.879883 235.168304 11818.419922 239.178604 8098.049805 241.194504 3748.820068 244.142395 336.549988 245.153 45784.359375 247.168594 145203.890625 247.240997 1065.310059 249.183304 4591.049805 251.178894 6252.540039 253.194901 8393.490234 256.299713 469.440002 257.153198 6292.660156 259.132202 1088.719971 259.168701 30763.560547 259.2052 1539.02002 261.184113 6638.77002 262.140015 1040.329956 263.178894 3961.679932 265.194489 16047.570312 267.209808 8594.209961 270.278595 8635.820312 272.170288 338.670013 273.184204 21261.189453 277.143188 1482.76001 277.193207 3890.969971 279.210297 3043.830078 281.225586 1710.599976 283.205414 3141.350098 284.171906 156.639999 285.183594 3374.820068 288.289093 109585.796875 289.142792 1276.150024 291.158813 9585.580078 293.175507 4466.430176 293.225494 2626.870117 297.184204 2044.810059 299.19989 3634.030029 301.214203 1848.0 303.21109 1899.430054 305.174103 2719.459961 306.230194 322.350006 307.19101 1428.630005 311.200409 12895.839844 315.2323 817.969971 317.226013 4293.450195 319.189911 2853.5 323.197998 1727.160034 325.215607 46228.070312 331.192505 1310.290039 332.245911 211.320007 335.235992 1994.300049 337.21521 2323.439941 339.230713 8101.689941 341.246307 3346.030029 348.275909 646.859985 349.214294 1593.280029 349.252014 1827.430054 351.231201 2544.350098 353.209595 2031.359985 353.246613 3743.280029 355.22641 2610.899902 361.288696 48883.820312 367.224609 935.909973 369.205994 772.22998 369.278992 562.309998 371.221191 32266.630859 373.288696 92514.867188 377.245697 4006.73999 379.299103 41664.328125 383.272797 1955.98999 385.237091 34385.050781 389.283295 4566.939941 391.257904 2750.360107 391.299011 345638.15625 393.274902 5859.359863 395.168213 573.51001 395.295685 2241.919922 397.236206 2497.830078 399.251587 4225.27002 401.28241 15357.919922 407.294098 15624.620117 409.309814 95354.617188 410.239899 497.119995 411.251007 1583.810059 412.325806 932.969971 419.294495 65690.210938 421.309601 217257.625 424.327515 4396.77002 425.3078 3308.780029 431.294312 5738.209961 432.298492 1175.369995 433.309814 345454.0 438.308502 13888.150391 439.280212 12216.709961 439.319611 77227.546875 443.293213 604.469971 447.290802 1359.51001 449.304993 31765.599609 451.320312 560624.5625 454.337494 5301.279785 455.316711 13792.200195 459.311096 218.809998 461.304901 29752.789062 467.315399 199831.75 469.330811 345692.21875 472.344086 1438.949951 479.315491 678107.5 485.326202 252084.015625 493.330505 360.380005 497.326111 1122123.25 515.288086 3027.719971 515.33667 1301691.875 515.542725 136.729996 518.346619 6206.470215 526.359192 335.339996 529.354309 2951.050049 530.825989 1037.859985 531.331421 8290.299805 533.347595 138182.4375 535.275391 467.059998 536.356812 647.679993 543.268372 2483.73999 543.317017 2495.590088 543.817017 1023.849976 548.329712 469.380005 550.268921 313.299988 561.338989 4718.029785 578.405212 11273.290039 579.353394 6403.160156 592.269409 656.700012 600.434998 116.010002 606.436401 6733.060059 620.419312 870.530029 632.4151 1238.530029 640.419922 1629.650024 714.53418 159.220001 730.524902 655.309998 755.411011 283.420013 774.499817 386.440002 796.990295 1131.890015 809.482483 694.47998 810.505981 2134.719971 811.004517 2320.370117 812.611328 151.800003 816.627197 463.070007 817.469727 1039.439941 817.981506 473.089996 826.47522 181.179993 826.964172 273.429993 963.63501 1549.930054 965.651917 1983.060059 981.649719 2626.949951 993.648804 1927.640015 999.652405 2983.550049 1009.678284 447.26001 1011.656006 5135.799805 1017.661987 4920.069824 1021.700806 343.540009 1027.65625 420.269989 1029.666382 9581.320312 1035.671875 2285.219971 1047.677246 68919.773438 1053.162842 200.259995 1057.592773 249.210007 1063.670898 11917.269531 1065.189453 766.090027 1065.6875 2618009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007872 PEPMASS=521.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=platycodigenin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O)O)C INCHI=InChI=1S/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19-,20+,21+,22+,23-,26+,27+,28+,30+/m0/s1 INCHIAUX=APTNOIWSCDBIAS-PCHRGASXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007872 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007872 SCANS=176 91.053596 1310.410034 93.069199 1894.01001 95.048103 682.440002 95.084801 4089.469971 105.069298 4039.350098 107.0849 4090.879883 109.065002 499.470001 109.1008 2066.949951 115.053497 1495.560059 117.069 797.340027 119.084999 9972.769531 121.100502 2114.860107 123.079597 1252.599976 123.116203 1183.719971 128.0616 1538.369995 131.0849 5203.689941 133.100601 7041.950195 135.116302 2663.689941 137.059402 404.420013 141.069305 1216.890015 143.085098 4027.939941 145.064194 422.920013 145.100601 14510.769531 147.116196 5461.939941 149.132004 2682.379883 151.111298 355.570007 157.100693 6582.799805 159.116104 12476.650391 161.131805 7270.899902 163.147507 3885.219971 165.069702 1541.0 168.088501 520.5 169.100098 5394.740234 171.116104 8243.629883 173.131897 14471.589844 175.147507 9517.080078 177.126602 2174.399902 177.162994 4034.22998 178.076294 433.160004 179.142197 2072.51001 182.107895 642.150024 184.121002 850.309998 185.131805 10741.089844 187.147507 56370.351562 189.126694 8264.589844 189.162903 10747.160156 191.142593 6076.089844 193.121796 7896.310059 193.158096 1002.97998 197.131897 7976.189941 199.1474 17867.279297 201.162903 20814.060547 203.142303 81540.617188 203.178604 3326.419922 205.1577 16010.69043 211.147202 8484.429688 213.162903 19649.849609 215.142502 16599.789062 215.178604 7109.52002 217.157898 20746.730469 217.196198 647.700012 219.173294 4467.180176 221.153198 2430.169922 223.148102 3416.370117 225.162994 5293.370117 227.178696 8172.02002 229.158203 16955.029297 229.193604 1905.040039 231.137894 5825.379883 231.173492 14259.669922 233.153107 8759.730469 233.1884 1427.040039 235.168701 2047.650024 237.162796 4118.779785 239.178696 7407.22998 240.143799 569.640015 241.194 3945.219971 243.173706 6231.089844 243.209595 989.01001 245.153107 5083.160156 245.188904 2791.580078 247.168701 6153.620117 249.184204 1572.180054 253.194107 6539.919922 255.173706 3108.73999 255.209503 2086.929932 257.189209 3918.780029 259.168091 4538.72998 259.203705 869.869995 263.174408 3191.790039 265.194214 2299.52002 266.25 852.780029 267.209686 4809.5 269.225494 1240.430054 271.204895 2551.159912 273.18399 3423.790039 277.183807 5566.160156 279.209808 3715.219971 280.149994 549.47998 281.225311 4940.830078 283.205292 3217.610107 283.241089 717.0 283.667786 1732.01001 284.170502 905.929993 287.19931 981.700012 291.206909 3747.699951 291.657806 3725.780029 292.159912 1430.430054 292.673187 691.539978 293.224915 958.109985 295.242096 1226.02002 297.220398 3035.310059 297.258606 299.390015 299.19989 3173.27002 299.237305 1497.619995 300.662292 3935.98999 301.161987 1466.209961 305.225189 2473.719971 307.20459 2679.550049 307.241699 8702.099609 309.220215 3496.330078 309.667603 1234.560059 311.236908 1091.810059 313.253296 357.049988 320.24939 178.279999 323.272491 2783.02002 324.199707 144.520004 325.214386 3484.820068 325.252197 7618.02002 327.230988 5302.129883 330.22821 267.959991 335.235992 2292.060059 335.272797 776.27002 338.216492 226.759995 339.268494 4090.25 343.236389 1220.449951 345.252991 3585.709961 347.236694 2151.040039 347.273407 5055.27002 352.236908 293.790009 353.246307 8864.759766 359.274689 4170.410156 365.284485 7116.339844 369.278687 6031.819824 370.246185 999.400024 371.258301 10112.389648 373.287598 11691.820312 377.285492 4091.26001 379.225403 3804.25 379.299286 4773.759766 384.289703 2310.25 385.278503 27403.519531 391.299286 26693.320312 393.277496 5003.689941 397.310486 1274.73999 403.298798 93250.578125 409.309998 15905.049805 411.287415 11869.379883 421.309387 157668.8125 425.230896 5242.529785 430.253906 134.190002 431.293915 31445.779297 437.304688 21381.089844 439.320099 52614.339844 442.338806 2669.100098 443.24231 8383.860352 449.304413 116482.289062 455.207489 1599.22998 455.315002 1286617.75 455.511993 556.460022 459.34259 1167.420044 461.254608 4373.120117 467.314911 206825.484375 469.294586 27717.349609 485.211304 2984.52002 485.325592 1351499.625 485.528595 1024.310059 487.305786 92031.59375 498.288086 2284.23999 503.336212 981124.5625 503.542389 189.960007 506.360809 6659.850098 509.318115 829.23999 521.346924 767970.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007873 PEPMASS=1033.7 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pokeberrygenin [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC INCHI=InChI=1S/C31H48O6/c1-26(2)21-10-11-30(6)22(28(21,4)17-20(32)23(26)33)9-8-18-19-16-27(3,25(36)37-7)12-14-31(19,24(34)35)15-13-29(18,30)5/h8,19-23,32-33H,9-17H2,1-7H3,(H,34,35)/t19-,20+,21?,22-,23+,27-,28+,29-,30-,31+/m1/s1 INCHIAUX=XINANDRKNJRDBH-KSJJSBHMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007873 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007873 SCANS=177 79.053596 976.070007 91.0541 2659.100098 93.069 1945.810059 95.084801 3561.699951 98.983498 4342.560059 100.075302 3518.840088 105.069397 4839.02002 107.0849 3407.340088 109.100601 2773.060059 115.053703 1831.890015 117.069099 1261.040039 119.085098 7548.720215 121.100502 5979.149902 123.116203 2085.23999 124.999397 1518.969971 127.053398 304.179993 129.0681 1470.5 131.0849 8216.759766 133.100693 11970.990234 135.116394 4186.22998 141.069901 3069.969971 144.091705 794.280029 145.1008 14486.330078 147.116394 15476.780273 149.131897 5317.330078 151.111404 866.570007 152.061401 1577.72998 156.092697 765.51001 157.100494 4618.470215 158.107193 1557.560059 159.080002 499.290009 159.116394 28626.730469 161.131897 14845.209961 163.075302 1309.959961 163.110901 1559.949951 163.147598 3677.370117 165.127106 786.309998 169.025299 1058.969971 170.107895 1243.319946 171.116501 10587.820312 173.132004 39832.449219 175.111404 1949.719971 176.151306 1561.439941 177.163498 11385.900391 179.142593 1237.349976 183.115906 2104.949951 185.097198 351.220001 185.132004 14243.019531 186.221802 381.480011 187.110504 1432.099976 187.147507 107552.5 189.126495 3572.709961 189.163101 73034.1875 191.142502 1938.359985 191.178101 8426.089844 198.184906 31150.789062 199.147202 7524.220215 201.163101 16819.060547 203.178802 9041.469727 205.158203 28907.669922 205.194199 866.559998 207.137497 7363.220215 207.173798 53647.03125 211.110199 721.73999 211.147202 3081.209961 213.127502 1274.26001 213.163101 15081.540039 215.142593 10004.669922 215.178696 12537.009766 217.121704 577.190002 217.194504 5647.930176 219.173904 10907.230469 219.210403 673.140015 221.188004 710.179993 223.169006 3071.090088 224.201706 219.050003 225.163605 1895.869995 227.034302 294.279999 227.142105 657.23999 227.178406 5109.459961 228.230896 1344.099976 229.123199 965.619995 229.194702 3258.790039 231.137695 3942.409912 231.173904 8677.959961 231.210693 1302.47998 233.153 28687.960938 233.189697 5562.410156 233.225403 1174.349976 235.204697 1939.849976 237.184204 4069.110107 241.194504 6065.189941 242.247101 511.089996 243.173492 1000.409973 243.210495 3829.110107 245.153198 11835.780273 245.189606 3658.100098 245.225494 3420.060059 247.168701 239526.109375 249.147995 2146.639893 253.194794 3427.919922 254.246597 361.970001 256.262604 5758.580078 257.077393 1405.569946 257.225311 550.130005 259.168701 7629.850098 259.204987 2954.100098 261.184509 4681.160156 263.200409 1171.27002 263.235992 4574.839844 265.140198 626.98999 267.170288 1624.680054 267.209991 3894.550049 269.153809 466.880005 270.239899 291.290009 271.168488 2051.340088 271.205292 1065.829956 273.1492 707.330017 273.184204 4649.129883 275.163788 1102.369995 277.216614 1343.75 279.092499 295.149994 279.159698 3270.439941 280.263092 6687.209961 281.226013 1124.589966 285.184601 2614.669922 285.220703 1327.72998 289.074097 285.0 289.153198 2402.610107 289.215302 2607.070068 291.158905 5921.5 293.174896 19600.019531 293.226898 2971.159912 296.294403 39154.269531 297.183807 1477.359985 301.104614 1306.839966 301.138885 246.740005 303.230896 840.710022 305.174896 2488.780029 305.224792 2071.449951 306.279297 384.170013 307.190704 1740.780029 311.198608 2363.97998 311.293793 73953.84375 313.214203 3554.659912 315.231415 1415.530029 319.115692 1468.449951 319.190491 1820.72998 321.256195 1489.119995 323.196411 964.919983 325.161591 8877.120117 325.2146 3590.709961 327.193695 1129.680054 329.246887 551.619995 333.204407 2170.199951 333.257111 3413.27002 335.273895 1422.969971 337.286987 569.869995 338.339508 579.070007 339.231293 2335.290039 340.236389 193.369995 341.247711 1157.069946 342.3172 298.600006 343.188995 3258.199951 345.130188 855.76001 345.206604 1367.97998 347.223297 1167.130005 347.2742 1296.540039 351.229889 2633.209961 351.269592 1157.26001 353.209412 1668.530029 353.247192 2745.100098 356.282288 298.079987 356.352112 229.860001 357.205292 865.659973 357.259796 2814.159912 358.365997 191.600006 359.221893 2321.610107 361.235901 1364.97998 365.169189 836.200012 365.246307 2396.610107 365.319092 3527.199951 367.223999 966.179993 368.233795 11033.650391 371.220093 8228.150391 375.258606 505.790009 375.304108 49865.808594 379.262207 9747.099609 381.242706 3183.709961 383.220886 799.390015 385.236389 1986.050049 385.292999 912.75 387.213989 2834.159912 387.25589 1823.01001 389.238007 649.969971 393.200989 2466.669922 393.239288 1037.589966 393.272308 3408.23999 393.314606 298317.4375 397.236694 1270.359985 397.2742 603.5 399.252106 3647.820068 399.357788 10664.0 400.257904 430.540009 403.299591 6658.200195 405.228302 611.429993 405.278107 2010.859985 407.167908 524.419983 407.253815 822.23999 409.269501 2039.319946 411.252502 9905.620117 411.325012 56689.011719 413.229187 646.590027 416.376587 189.029999 419.251007 736.030029 421.267212 1265.709961 421.309692 74094.90625 423.247406 799.659973 425.221405 874.549988 426.343689 2563.560059 427.282715 1461.26001 427.321808 3868.189941 429.258392 767.090027 430.388611 67436.679688 431.29541 1155.430054 433.187012 600.299988 435.250488 4350.939941 435.325195 202220.96875 439.243805 569.219971 439.280396 2961.350098 439.320496 32643.970703 441.262085 995.669983 441.298309 3950.649902 443.274292 2305.050049 443.317902 6642.549805 446.397308 216.880005 449.305511 3983.350098 451.277191 1614.050049 453.257996 2877.699951 453.293793 7502.930176 453.335999 1024654.5625 453.532715 235.389999 455.277313 22929.009766 455.316589 77116.578125 463.321198 19254.929688 465.299103 6612.060059 467.315002 20098.289062 471.268402 1818.949951 471.338715 453593.46875 475.267395 2338.5 477.261292 1627.26001 479.274292 2472.300049 481.285614 5665.629883 481.330994 837184.0625 483.267303 1124.400024 484.316406 7631.930176 485.285492 2589.719971 487.302185 6205.080078 487.342896 12043.540039 493.245392 432.390015 493.2901 1551.609985 495.354889 2752.360107 497.242798 378.829987 499.295197 9061.700195 499.341614 1266635.875 499.548004 581.190002 503.293701 1589.910034 504.363708 416.230011 507.416504 491.320007 509.246704 995.669983 509.325104 1083.380005 511.303406 8224.990234 511.375305 1506.839966 515.294617 2063.48999 517.350281 486427.8125 521.240417 586.549988 521.291321 1205.209961 527.818176 282.540009 533.364929 16080.450195 534.378479 67309.882812 535.304016 1870.290039 536.827698 136.279999 537.430115 576.72998 539.246399 1005.570007 539.333923 162434.546875 539.404419 512.219971 543.331421 22411.199219 550.627319 2832.340088 551.297485 3147.560059 553.301697 9632.740234 556.313171 1070.920044 557.313416 1533.849976 559.273621 544.580017 561.3125 1184.670044 562.40979 11840.669922 563.324402 1980.849976 565.349426 1474.969971 567.440613 582.469971 573.27417 5481.52002 575.361511 19845.619141 576.275391 369.709991 578.269226 391.5 580.267883 174.190002 581.453918 1648.119995 583.285278 1107.449951 585.295593 650.309998 587.393127 2358.570068 589.372314 3841.560059 590.440674 4527.740234 597.340088 2334.540039 603.382202 1603.26001 604.424683 2441.669922 605.37738 1522.73999 609.370972 5056.810059 613.367676 1137.369995 613.444519 14231.969727 614.298523 419.100006 618.438782 285.660004 619.432129 783.200012 624.430481 1982.910034 637.402527 4655.25 649.371277 1105.01001 651.372314 2826.360107 654.504211 111.129997 655.49353 636.049988 661.38623 444.109985 662.485291 381.98999 663.407288 1775.780029 667.382202 839.719971 669.510315 1726.72998 673.468689 257.970001 685.499329 2195.360107 687.479004 7492.72998 695.397217 1777.619995 697.533691 258.73999 699.520386 746.659973 700.410828 464.230011 706.502625 304.380005 713.418396 734.669983 713.535706 4818.450195 724.421326 694.390015 729.42041 596.349976 739.44342 1659.819946 741.450012 5987.680176 745.523621 23760.710938 750.531006 426.429993 755.388672 375.040009 762.549316 482.600006 763.497986 5096.72998 770.590881 1081.47998 771.575623 3815.22998 773.442078 844.929993 774.570923 643.890015 781.511475 779.700012 783.525208 503.369995 785.47467 4610.390137 789.549072 22051.429688 796.608215 7433.100098 797.519409 7279.830078 806.038391 462.470001 817.477173 415.149994 820.564026 2309.699951 826.460022 233.320007 839.571472 3157.899902 841.534729 5829.089844 845.610474 1132.469971 859.630615 1358.300049 863.588806 2623.459961 873.532715 1353.699951 882.606384 380.029999 883.580505 1565.900024 885.566589 2737.429932 894.62677 1211.670044 905.635376 1974.22998 907.616821 1973.780029 908.624207 1918.719971 913.6073 750.700012 915.705811 345.899994 924.627014 1820.5 926.548584 131.550003 927.601624 1028.98999 929.592102 2176.290039 933.667297 689.080017 937.505127 366.230011 938.656616 1049.339966 946.599304 658.030029 963.677124 821.109985 971.650024 1064.560059 979.676697 2229.51001 991.617676 325.079987 997.677795 7241.350098 1002.67572 543.969971 1003.688721 7265.439941 1006.703491 297.350006 1015.68573 72326.328125 1021.575317 233.630005 1021.711426 390.450012 1023.712891 344.809998 1024.165894 162.779999 1025.195557 558.900024 1025.56311 548.940002 1025.63623 384.48999 1033.697876 2848823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007874 PEPMASS=1001.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=serjanic acid [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[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]2C1)C)C(=O)O)C(=O)OC INCHI=InChI=1S/C31H48O5/c1-26(2)21-10-13-30(6)22(28(21,4)12-11-23(26)32)9-8-19-20-18-27(3,25(35)36-7)14-16-31(20,24(33)34)17-15-29(19,30)5/h8,20-23,32H,9-18H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27-,28-,29+,30+,31-/m0/s1 INCHIAUX=BZXSGMYHHGCPEN-RUUKHNDOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007874 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007874 SCANS=178 93.069298 1186.670044 95.084999 3610.320068 105.069504 2935.0 109.100998 3454.199951 115.053398 1574.97998 119.0849 4213.970215 121.100601 6769.47998 128.0616 2560.790039 129.069107 1382.969971 130.077194 232.610001 131.085297 5129.549805 133.1008 5312.77002 135.116302 4882.990234 141.069305 2298.780029 143.084793 2599.909912 145.100601 5785.540039 147.116394 7353.129883 149.131897 5653.839844 155.085693 369.679993 157.100601 3434.840088 159.116302 18417.029297 161.132095 10746.509766 163.075394 1207.76001 163.147598 15174.870117 169.100601 1022.099976 171.116394 4147.5 173.132004 32600.060547 175.1474 9946.910156 177.163101 2698.800049 185.132095 9681.129883 187.147598 70899.546875 189.127396 519.289978 189.162903 11793.480469 191.178894 110932.421875 197.132004 1077.410034 199.147507 4424.009766 201.163406 8778.179688 203.179001 32262.009766 205.158295 578.549988 205.194305 8461.620117 207.137497 6290.189941 213.163406 7424.009766 215.143295 3373.080078 215.178894 19420.589844 217.1586 466.540009 217.194595 16049.589844 219.137299 9369.269531 219.210098 2015.51001 221.153 4479.209961 221.189606 3018.76001 225.163101 953.690002 227.178894 2820.689941 229.194702 4693.620117 231.137299 1855.640015 231.209702 2635.469971 233.153198 33431.289062 235.168594 12604.879883 241.194305 2503.209961 243.172699 782.809998 243.210007 2235.580078 245.153107 12883.389648 245.189499 470.350006 245.2258 1828.380005 247.168701 125017.15625 247.204407 984.219971 255.174194 676.51001 255.210205 2088.899902 257.22641 1113.109985 259.168915 6632.330078 259.206604 840.900024 261.184113 6048.069824 263.195709 350.410004 267.171906 755.200012 269.225494 3547.850098 273.184296 23411.289062 275.200012 16026.580078 279.158203 1359.680054 281.173615 1632.77002 281.226105 1268.130005 288.204315 646.859985 289.215698 6303.950195 290.220001 1772.099976 291.158997 6686.759766 293.174713 7449.72998 301.216309 1686.040039 305.174011 1986.949951 315.230713 2090.179932 315.268402 565.840027 319.190399 8400.589844 327.242798 5633.040039 333.204803 3188.610107 335.223297 1139.530029 341.247009 4559.330078 367.26239 1822.140015 377.320007 60684.71875 381.277191 1173.689941 387.252899 5365.919922 387.303894 967.609985 389.267487 1582.819946 395.330414 131776.65625 405.314514 5927.72998 409.311615 539.969971 423.325714 32378.769531 437.341095 288594.0 441.335205 3111.23999 448.328003 331.079987 455.351898 490697.0 465.336212 27063.779297 479.350891 2385.600098 483.300415 6759.459961 483.346893 1811859.125 483.549286 2597.199951 501.357391 388898.9375 507.36969 297.709991 515.342712 2724.050049 518.383911 171527.21875 520.304321 527.559998 523.339417 335603.5625 529.353699 729.609985 540.316711 1783.290039 542.383606 359.019989 546.416016 9194.620117 574.444397 1579.25 608.431824 551.47998 782.629517 2655.959961 849.612 170.309998 983.697571 42262.898438 985.658691 6974.839844 986.705383 1855.650024 1001.708313 1642770.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007875 PEPMASS=917.759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=soyasapogenol B [2M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O INCHI=InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 INCHIAUX=YOQAQNKGFOLRGT-UXXABWCISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007875 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007875 SCANS=179 115.053299 1448.959961 165.069107 233.139999 183.116898 1255.959961 197.131195 2471.389893 239.177795 4539.299805 263.201904 281.519989 271.205292 7500.589844 271.205597 7587.779785 321.255615 2167.080078 339.303589 2399.929932 339.304596 3081.179932 367.299011 5556.870117 377.320007 991.809998 378.324097 196.179993 441.372314 1337759.125 899.748413 25061.550781 917.758911 1610199.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007876 PEPMASS=489.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=tormentic acid [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O INCHI=InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=OXVUXGFZHDKYLS-BLIWDXROSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007876 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007876 SCANS=180 89.058502 411.309998 105.069397 1259.22998 107.084801 1536.189941 109.100601 1421.390015 131.084396 1559.150024 133.1008 4082.969971 135.080597 402.279999 135.116104 2420.330078 143.083694 375.0 145.1008 3412.199951 147.115997 3663.850098 149.094894 570.859985 149.132095 2136.47998 151.112106 275.690002 159.116196 3936.129883 161.094894 294.470001 161.131897 2656.73999 163.110992 1435.52002 163.147507 4267.390137 173.132401 2812.919922 175.110504 409.450012 175.147507 5558.77002 177.163193 6709.22998 179.141907 276.369995 185.131699 2364.899902 187.110703 664.440002 187.147507 12784.360352 189.163101 9923.769531 195.115601 371.179993 199.112 357.200012 201.126205 1337.75 201.163193 25139.550781 203.142502 3668.290039 203.178604 17451.589844 205.158203 26806.25 207.173004 2052.689941 213.162704 3589.570068 215.142807 2286.050049 215.178406 3999.580078 219.173798 3543.290039 221.188202 388.040009 223.168701 5651.339844 225.102798 701.039978 229.158707 1837.650024 229.194504 2151.629883 231.062393 2969.870117 231.173599 2338.790039 233.153107 2595.300049 233.190094 948.450012 241.158005 738.080017 241.193893 2277.649902 243.210205 2490.030029 245.189407 1122.359985 247.168793 9940.290039 249.183807 2338.219971 251.164902 6291.47998 255.210007 4597.47998 257.225708 2959.610107 263.198914 1290.869995 269.225586 3368.669922 271.240601 370.119995 273.221497 844.469971 275.088409 2832.310059 275.199585 1039.339966 283.205902 1841.01001 289.215912 2647.820068 299.235107 289.920013 300.202209 234.270004 301.215393 6811.200195 303.230988 4488.470215 307.240692 1085.670044 312.361511 472.980011 315.230896 3176.429932 321.252991 1054.540039 323.236603 880.809998 325.213013 4890.209961 329.2435 984.650024 333.255402 907.289978 335.236786 624.080017 339.229401 4232.47998 343.187805 3676.199951 344.140808 358.690002 347.257812 11072.740234 359.252014 4173.589844 361.286102 443.579987 363.302887 346.420013 366.252991 596.039978 373.272705 12037.910156 375.303894 2133.47998 379.335602 826.650024 385.286499 1882.130005 389.319489 10238.05957 393.275787 1096.150024 393.313507 6127.52002 394.206604 493.079987 399.24939 3786.0 403.298492 7070.540039 405.315491 3150.75 407.329803 67878.851562 409.308411 7386.589844 413.265686 9327.620117 413.306885 884.5 417.315308 795.280029 419.293793 2726.070068 421.309814 27149.230469 423.32489 13748.19043 425.21579 1088.040039 425.300293 3836.669922 425.34021 40560.429688 426.343994 15982.370117 427.283203 3106.01001 431.29361 300.25 435.247314 3128.070068 435.324585 31075.839844 437.303711 8039.399902 439.320099 46196.199219 443.271088 2119.899902 443.308685 5268.27002 443.351288 841327.625 443.544586 264.649994 449.305298 1677.030029 451.320312 2960.040039 453.335602 37784.820312 455.31601 33431.148438 457.330688 90531.65625 459.179993 282.850006 460.270691 288.769989 467.315796 11504.019531 471.346008 104510.117188 481.29071 4425.02002 485.326202 10734.070312 489.356598 536682.5625 END IONS BEGIN IONS TITLE=CCMSLIB00010007877 PEPMASS=485.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=evodol [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C(=C6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C INCHI=InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1 INCHIAUX=SNGHLUWTFLYPMT-JPRNBFAHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007877 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007877 SCANS=181 115.053703 521.51001 135.116394 296.399994 155.069305 744.869995 161.059402 15960.950195 161.0952 1973.599976 163.074799 2303.689941 163.111298 1064.089966 165.0905 2232.139893 175.075394 5093.799805 187.039093 241.559998 187.0746 6791.02002 188.0784 664.130005 189.0905 10093.639648 191.105804 2557.879883 199.147705 634.559998 203.106903 2134.100098 207.100906 3396.399902 225.113403 2202.780029 226.078796 671.869995 231.173706 878.97998 240.232101 2328.310059 244.262497 1500.569946 249.113403 3488.879883 254.2099 543.030029 259.170013 1525.569946 260.121887 356.399994 263.141388 1265.640015 265.157898 1113.949951 268.107697 2374.780029 269.152893 931.929993 274.138092 792.450012 279.140289 3861.129883 280.10611 913.380005 287.163788 7016.27002 288.289215 23793.949219 292.144806 1373.52002 305.153198 3450.659912 307.168396 6468.390137 308.137512 543.320007 315.13559 2421.669922 317.152191 6289.910156 323.164612 6767.180176 333.148987 4394.939941 335.164093 20987.130859 337.177094 918.679993 339.159485 10103.660156 343.154785 3541.75 345.147888 3721.51001 349.181091 1070.109985 351.159607 14681.950195 353.174713 60733.769531 361.167694 33944.808594 362.144592 1096.089966 369.169891 4499.310059 370.174896 662.77002 374.154388 356.459991 377.174988 8531.410156 379.153809 5956.180176 379.191711 2980.879883 380.158203 1116.439941 381.169403 254114.421875 384.184998 880.559998 389.157898 10470.709961 395.14859 26044.060547 395.188599 9862.099609 397.164307 41007.179688 405.169098 10950.089844 407.148987 12739.070312 411.180511 19290.820312 421.164612 4705.700195 423.180115 77455.007812 425.160004 57429.550781 439.175293 100729.46875 441.190704 547358.5 443.171387 24583.330078 444.197205 1462.75 449.1604 15381.360352 457.185608 163867.8125 459.166412 13309.490234 485.133514 6352.459961 END IONS BEGIN IONS TITLE=CCMSLIB00010007878 PEPMASS=471.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=limonin [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-MSGMIQHVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007878 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007878 SCANS=182 95.0121 836.320007 105.069397 2883.26001 107.048302 724.200012 115.054604 425.799988 129.069 318.609985 131.084793 367.980011 133.064301 3590.310059 135.080307 661.169983 145.063797 419.809998 147.079697 844.349976 147.115601 612.22998 149.095505 260.459991 159.079895 1245.75 159.116302 687.48999 161.059402 53165.101562 161.095596 559.47998 163.075897 389.529999 165.069504 1086.819946 169.064499 516.960022 169.099899 720.5 173.058701 744.409973 175.074997 2933.199951 175.111298 875.01001 178.076996 680.140015 183.115707 567.909973 185.059097 1267.869995 185.095795 1008.849976 185.131195 305.420013 187.075195 6649.379883 187.111206 778.929993 192.092407 220.160004 193.156906 902.530029 195.079803 775.25 197.095703 3747.639893 201.090103 2078.919922 202.077393 751.650024 205.049698 1963.640015 207.136597 228.630005 209.095703 908.690002 211.074905 792.059998 211.111603 1356.939941 213.051407 678.76001 213.090393 4604.529785 215.1064 3308.110107 215.142395 282.799988 217.085693 653.580017 217.120697 374.320007 219.136505 481.329987 221.094803 920.190002 221.132202 607.099976 223.111893 1244.829956 225.090195 1304.349976 225.125595 1092.72998 225.162506 258.619995 227.106094 1290.380005 227.141495 543.179993 229.085007 595.789978 229.121307 1407.27002 230.247696 2132.97998 231.063599 1764.030029 233.0952 1011.130005 233.132202 577.119995 235.111496 1433.800049 237.0905 697.359985 237.126495 1253.579956 239.1064 988.929993 239.143097 724.719971 241.121597 940.940002 242.246597 1958.160034 243.1017 811.859985 243.136795 953.960022 247.109207 1676.219971 249.090302 633.48999 250.129395 403.0 251.106003 2917.550049 253.121704 2565.139893 253.157806 518.76001 255.138199 1227.51001 259.113495 584.609985 259.168396 772.119995 261.09079 437.109985 261.12619 1818.900024 263.105591 1675.25 263.14209 1144.23999 265.122314 1429.400024 267.101501 796.090027 273.125793 865.070007 275.143311 1175.699951 276.113586 285.26001 277.120789 1974.040039 277.158386 1225.72998 279.098907 2338.409912 279.139313 3638.01001 281.05069 720.049988 281.117096 2562.800049 283.09729 227.610001 285.149292 418.299988 290.128815 445.160004 290.268097 4621.899902 291.136688 2985.560059 291.171295 1072.410034 293.116791 1716.540039 293.188293 876.22998 295.132294 1802.469971 295.169708 1385.300049 297.112 1039.52002 299.127899 1828.98999 301.157288 1824.589966 303.136108 1433.680054 304.176697 384.339996 305.115997 1578.180054 305.15271 2067.719971 307.131989 2055.870117 308.171509 168.679993 309.147705 1726.849976 311.128387 786.52002 311.199707 667.27002 313.180695 451.940002 315.129608 462.980011 318.301788 201.059998 319.131104 618.840027 319.168793 2945.320068 321.111694 450.089996 321.184387 7387.72998 323.126709 3485.25 323.163605 2826.590088 325.179901 436.079987 327.157898 1712.689941 329.150085 1327.25 331.167389 2424.060059 333.146515 1496.969971 335.163391 2220.899902 335.199707 645.51001 337.179291 6105.160156 339.195007 43383.0 340.130615 778.140015 341.138 8072.319824 341.173309 555.340027 345.175995 2086.52002 347.164093 7091.459961 349.141296 1680.930054 349.179199 19578.300781 351.158813 2882.899902 353.138794 1035.76001 355.189209 2751.919922 359.185913 384.690002 360.153809 551.099976 363.19519 6179.450195 365.133606 278.98999 365.174286 10201.0 365.212891 3079.919922 367.114014 346.859985 367.190094 93478.3125 369.169312 6216.02002 375.177399 10216.769531 381.166412 756.690002 381.205688 6679.310059 383.184906 13215.419922 383.221802 23747.380859 391.189911 10861.5 393.169586 6509.069824 396.191498 282.200012 397.200806 52225.238281 399.1604 391.529999 403.175812 6204.890137 407.184998 32732.019531 409.2005 120948.609375 411.180908 27574.259766 417.168915 2979.649902 425.195801 916912.4375 429.188385 9994.969727 430.223389 584.849976 435.180206 35903.679688 443.20639 464043.625 455.196289 1526.650024 457.292694 2141.939941 468.178589 543.780029 468.680115 340.059998 471.156189 6323.100098 471.201508 1947847.875 END IONS BEGIN IONS TITLE=CCMSLIB00010007879 PEPMASS=455.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=obacunone [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C INCHI=InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 INCHIAUX=MAYJEFRPIKEYBL-OASIGRBWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007879 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007879 SCANS=183 93.069603 290.869995 95.011902 2924.25 105.069298 5886.959961 107.084297 1411.199951 115.054001 1815.349976 121.100502 1225.719971 123.079697 701.960022 127.053596 262.279999 128.0616 4007.620117 131.048492 350.809998 131.084702 2061.090088 133.064301 8243.120117 135.042999 349.98999 137.059097 818.320007 141.069107 2153.280029 142.076599 926.059998 143.084503 2257.449951 145.064407 3855.98999 145.100494 2545.469971 147.079498 4910.080078 147.116196 1283.060059 149.058594 616.070007 151.053406 1274.540039 151.075195 390.230011 152.0616 6838.930176 153.053604 660.880005 153.090698 2585.399902 155.084793 3058.540039 157.063995 1971.660034 157.100403 3133.540039 159.079895 7167.350098 159.116196 2808.379883 161.059097 64320.039062 161.095505 3065.050049 163.074493 5328.169922 163.110703 904.599976 165.069504 9132.929688 165.090302 605.900024 167.084702 3256.600098 169.064194 2776.540039 169.100403 4444.839844 171.079697 6599.830078 171.116394 2080.620117 173.059204 1799.51001 173.095703 4970.490234 173.132095 2096.100098 175.074905 14527.120117 176.061005 1392.719971 177.090302 3161.689941 178.077194 2475.030029 179.084305 4686.160156 179.106201 441.600006 180.092194 696.799988 181.065201 2424.01001 181.100403 3443.959961 182.105698 579.02002 183.080093 5308.259766 183.116302 2544.110107 185.059006 4428.299805 185.095398 7376.339844 185.131699 1272.189941 187.0746 30510.150391 187.111206 5162.859863 187.147705 814.799988 189.052795 2319.600098 189.090103 3304.129883 189.126999 2354.370117 191.084106 5983.209961 191.105698 1172.079956 191.141495 438.230011 193.100693 4789.0 194.072906 815.400024 195.080093 4514.279785 195.115707 4274.939941 196.086105 1705.560059 197.059692 765.26001 197.095398 15301.650391 197.131805 1840.170044 199.074707 5255.790039 199.111206 7167.22998 200.063202 851.340027 201.052704 1128.699951 201.090195 5249.970215 201.126602 2716.889893 202.077301 9228.570312 203.070908 10269.950195 203.106903 2522.560059 203.143097 1593.25 204.091202 1422.119995 205.048294 3129.27002 205.100601 3195.379883 205.121796 1022.190002 207.080093 3075.290039 207.115601 4391.75 209.095505 17681.220703 209.131393 3306.530029 211.074707 3617.939941 211.110901 8821.919922 211.147797 761.109985 213.090195 18497.050781 213.126602 3663.360107 213.161407 342.769989 215.067993 2132.449951 215.105896 16936.689453 215.142197 1012.820007 217.121506 2796.219971 217.158401 846.919983 218.072601 992.830017 219.078995 3266.129883 219.115906 3751.320068 219.136993 2710.669922 220.087097 2285.590088 221.095001 6137.339844 221.131195 2837.199951 222.101196 2416.949951 223.074997 2618.040039 223.110703 9129.419922 223.148193 1877.280029 224.115997 1984.77002 225.090393 23369.0 225.126602 6685.390137 225.1633 707.940002 226.076508 3425.969971 227.069901 1806.420044 227.1418 2682.5 228.091095 1217.97998 228.110397 1567.390015 229.085602 4954.709961 229.121399 3286.600098 230.108597 828.409973 231.0625 3121.050049 231.081299 4091.800049 231.111496 1642.829956 231.137497 3385.409912 232.122894 809.799988 233.094803 7388.299805 233.117905 4831.439941 233.125 3382.169922 234.136993 447.910004 235.074997 3733.860107 235.111298 17770.769531 235.147095 1781.050049 236.116592 4082.649902 237.090302 8834.349609 237.126694 10575.120117 237.163605 1526.060059 238.130707 879.609985 239.079498 1912.349976 239.105896 10600.900391 239.142197 2995.76001 241.085602 3837.840088 241.121597 4785.359863 241.159393 1992.130005 243.060501 1291.140015 243.101898 13791.5 243.137604 2540.97998 244.0867 391.890015 244.124603 1477.469971 245.094604 4786.72998 245.127808 2025.180054 245.153793 2529.100098 246.102402 3758.689941 247.111496 8807.730469 247.138504 2593.159912 248.082306 181.940002 248.117294 3369.189941 249.090103 4981.169922 249.126404 7935.339844 249.165405 1514.400024 250.132095 1742.599976 251.067093 983.309998 251.106003 8701.549805 251.142395 8333.660156 251.179001 1184.949951 252.110397 2717.969971 252.147598 3581.189941 253.085693 16610.630859 253.121597 13197.959961 255.063599 2237.73999 255.100906 2654.51001 255.136902 4371.290039 255.174393 912.559998 256.087494 934.76001 257.09259 5757.52002 257.123688 5229.709961 257.12381 5472.689941 258.065186 220.279999 259.109711 8545.860352 259.146912 4197.580078 260.118195 4607.180176 261.071899 3098.469971 261.089813 5347.160156 261.126007 13336.94043 262.13269 3393.139893 263.066101 634.01001 263.106415 15459.719727 263.14209 13525.120117 265.085205 1584.199951 265.121796 14107.740234 266.16449 1021.539978 267.065491 312.559998 267.101501 2392.439941 267.136902 5782.189941 267.174896 3050.469971 268.180786 1508.75 268.264099 490.480011 269.117401 7659.72998 269.152313 8084.870117 270.102905 2130.659912 271.102814 7949.25 271.133911 4837.450195 271.167389 745.789978 272.118286 7294.089844 273.076599 15963.459961 273.126495 47547.679688 274.096405 498.950012 275.104889 4440.310059 276.112213 666.049988 276.147888 2087.5 277.081696 424.640015 277.121613 7918.620117 277.157898 14396.330078 278.128387 1786.5 278.163788 7977.399902 279.099792 2040.47998 279.13739 12726.820312 280.141693 2319.409912 281.079895 14750.540039 281.116608 14372.370117 281.152802 4339.459961 281.190094 441.75 282.157715 919.049988 283.096405 6128.27002 283.131989 4747.290039 283.167908 5512.669922 284.13739 255.389999 284.173187 1494.329956 285.089294 5509.899902 285.125885 13194.929688 285.151215 2254.540039 285.185394 2164.850098 286.132385 4145.700195 286.189606 264.26001 287.105499 9234.620117 287.141998 22714.599609 288.146088 9267.429688 289.081787 1027.369995 289.121399 17623.0 290.126007 3578.48999 290.163086 1432.5 291.100891 1846.699951 291.137787 10191.669922 293.082703 192.289993 293.116394 5209.189941 293.152893 37767.460938 295.089996 899.840027 295.132507 6214.959961 296.172607 4569.589844 297.085388 755.840027 297.126312 35507.28125 298.098389 2914.330078 299.104706 5400.220215 300.113708 22187.619141 301.079987 3186.219971 303.136902 81750.796875 303.173615 2505.669922 305.117096 6077.100098 305.190796 1675.689941 307.091187 1300.76001 307.132385 12431.410156 307.168091 5019.25 307.205994 259.380005 309.111694 9449.839844 309.148987 2960.790039 309.184692 2462.469971 311.070709 716.570007 311.16391 14198.669922 313.122009 42523.25 313.178589 26277.960938 314.09201 190.880005 315.1362 234306.46875 316.101288 2091.590088 316.177612 431.649994 317.116394 8163.319824 317.188904 2670.51001 318.158386 1133.98999 319.205688 2389.51001 321.110504 990.960022 321.147888 44922.839844 321.184296 4296.939941 322.153015 25373.650391 323.098785 1984.140015 323.126495 12957.540039 326.093201 3561.389893 327.124908 1044.300049 327.172913 2396.060059 329.184296 7282.379883 330.123108 463.040009 331.094391 1034.890015 331.13269 161961.03125 331.188202 47321.21875 332.190796 10987.330078 333.106903 1631.339966 333.184204 23585.390625 335.127014 5645.439941 335.162689 2183.560059 337.143005 4184.720215 337.178802 8873.990234 337.217987 575.549988 339.158691 47836.949219 340.10611 143.910004 341.116699 70556.34375 342.172302 881.47998 343.153198 5450.879883 344.104889 915.960022 345.18399 36662.75 348.134491 1136.76001 349.104095 1512.819946 349.142914 120450.09375 349.179504 38726.828125 349.220398 1084.02002 350.106903 449.730011 351.11731 1336.069946 355.166992 7466.259766 357.1828 97111.328125 358.117096 549.429993 359.128296 113882.703125 360.186401 5127.660156 361.178101 2087.850098 363.120605 1232.22998 363.194702 70031.726562 366.179993 739.359985 367.152893 12647.730469 367.189697 14390.660156 367.230499 978.869995 373.178986 48957.21875 375.194305 79180.757812 376.127808 1665.969971 377.137695 101781.476562 377.177002 7450.540039 381.205505 85714.9375 383.16449 15742.969727 386.148895 148.5 387.179291 3015.070068 388.183197 633.619995 391.189697 169438.640625 393.131287 933.080017 393.2052 251166.34375 395.148102 26615.080078 399.2164 9517.450195 401.174286 61238.628906 408.189301 743.280029 409.158691 1522.550049 409.200409 1306842.125 413.157013 1491.819946 413.221985 17503.460938 419.184814 181908.578125 427.169891 2359.330078 427.21109 1532446.125 427.402496 564.0 437.195496 441974.625 455.159698 22675.130859 455.205994 5274172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007880 PEPMASS=233.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=fraxinellone [M+H]+ PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3 INCHI=InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1 INCHIAUX=XYYAFLHHHZVPRN-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007880 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007880 SCANS=184 67.053299 2757.320068 77.037903 32532.130859 79.053497 14375.75 81.032997 5089.120117 81.069199 2865.0 89.037903 1297.310059 92.056999 9755.419922 93.069298 19464.740234 95.0121 27219.880859 95.048599 18939.529297 102.045898 2486.540039 103.053596 33035.199219 106.0728 12629.610352 107.048698 14649.719727 107.085197 5113.189941 109.064102 2262.870117 115.053802 137413.0625 117.069298 276612.15625 119.048897 12594.55957 119.084999 234785.59375 121.028099 13225.129883 121.064301 24325.830078 121.1007 4518.759766 123.043701 4131.709961 123.080704 474.51001 125.058998 241.899994 126.046303 3117.340088 127.053802 47842.550781 128.042801 1080.27002 128.0616 202090.9375 129.068893 708101.1875 131.048706 102537.382812 131.0849 557115.875 133.064194 31786.480469 134.104202 1221.280029 135.043793 3225.719971 135.079895 9506.629883 137.095901 2104.379883 139.053497 10621.740234 141.069397 684302.4375 143.049606 1663.390015 143.084793 654199.5 144.056503 70460.132812 145.064194 583712.875 145.100494 487650.15625 147.043594 14197.860352 147.079697 122510.546875 147.116302 16612.099609 149.059402 26448.240234 149.095398 7363.899902 150.046097 2121.570068 151.053802 9226.870117 152.061493 60219.101562 153.069199 126516.296875 154.076904 550466.9375 155.049103 3847.810059 155.083298 163311.3125 156.092194 135625.6875 157.064301 66206.023438 157.100296 158063.15625 158.071594 156248.359375 159.0439 10146.589844 159.079803 576990.5 159.116394 1498406.125 161.059204 115139.03125 161.095398 43308.460938 161.131195 43563.03125 163.074707 6385.660156 163.111206 11245.929688 164.060699 426.940002 165.069504 13235.639648 165.090393 16363.730469 167.084503 63788.328125 168.056595 10342.360352 168.082001 19313.179688 169.064499 19486.339844 169.100601 1435732.625 170.070801 7916.379883 171.043701 30474.660156 171.079895 148617.671875 171.116104 207937.390625 172.087601 471713.0 173.059204 126896.171875 173.095001 492594.34375 175.0746 31593.560547 175.110504 14937.780273 176.0616 1297.550049 177.090698 2592.959961 177.127197 3997.129883 179.084793 136199.453125 181.064301 29635.0 182.071899 53445.28125 183.077499 14974.910156 184.0513 2391.790039 185.059204 86943.40625 185.095703 26570.619141 186.066299 167701.984375 186.102798 56631.410156 186.128693 826.460022 187.0746 430047.5625 187.111206 4069437.5 187.237 42945.191406 189.089996 58935.320312 189.125504 213888.96875 191.106003 12894.19043 195.079697 2907.060059 197.095505 759113.375 198.067093 2503.280029 199.005203 927.97998 199.074799 26176.519531 200.082596 566972.0 203.069305 393.660004 203.106201 10843.349609 205.085495 4000.98999 205.121704 143304.46875 209.060104 872.73999 213.020706 4753.080078 213.090698 9761.759766 214.122101 1759.640015 215.036606 3132.610107 215.078003 9039.55957 215.106094 6584749.0 215.241501 79036.296875 217.029205 1031.97998 217.052704 498.660004 227.0737 1225.890015 227.106903 1652.449951 231.030304 521.460022 231.100403 525.090027 232.108795 1733.189941 233.090103 2426.050049 END IONS BEGIN IONS TITLE=CCMSLIB00010007881 PEPMASS=405.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=piceatannol 3'-O-glucoside [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O INCHI=InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-7-10(3-4-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 INCHIAUX=UMGCIIXWEFTPOC-CUYWLFDKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007881 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007881 SCANS=1 158.037292 1601.660034 171.045502 1071.300049 171.080994 573.280029 199.076706 25102.189453 201.055801 130774.796875 239.035904 407.040009 243.0168 10393.610352 243.037598 84121.429688 243.066299 4703811.5 243.207199 11988.030273 275.055115 479.459991 365.066315 215.339996 395.096893 788.830017 397.115601 277.089996 405.022186 7930.870117 405.08139 98461.203125 405.11911 4858244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007882 PEPMASS=266.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=adenosine [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007882 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007882 SCANS=2 107.037102 665.200012 134.047195 17624.130859 146.966003 4151.890137 231.943695 317.320007 266.088806 1097.339966 END IONS BEGIN IONS TITLE=CCMSLIB00010007883 PEPMASS=397.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ajmalicine [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007883 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007883 SCANS=3 61.988201 1894.380005 351.1716 359143.6875 397.176208 1675.369995 END IONS BEGIN IONS TITLE=CCMSLIB00010007884 PEPMASS=473.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=allantoin [3M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1(C(=O)NC(=O)N1)NC(=O)N INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007884 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007884 SCANS=4 61.988098 1235.689941 97.004997 912.299988 114.031197 1383.22998 157.036606 78985.546875 220.032196 83862.632812 255.048904 1382.76001 315.051514 1724.76001 315.080688 158290.28125 337.062988 7513.899902 351.0578 6771.899902 371.070404 210.509995 378.076691 49932.089844 400.058685 630.799988 413.091705 1920.280029 473.124786 91326.59375 END IONS BEGIN IONS TITLE=CCMSLIB00010007886 PEPMASS=444.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=colchicine [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007886 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007886 SCANS=6 308.092804 1250.310059 338.140106 2151.949951 366.134094 1735.52002 398.160309 12097.540039 434.138397 388.76001 444.126709 7616.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010007887 PEPMASS=214.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=confusameline [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=COC2=NC3=C1C=CC(=C3)O INCHI=InChI=1S/C12H9NO3/c1-15-11-8-3-2-7(14)6-10(8)13-12-9(11)4-5-16-12/h2-6,14H,1H3 INCHIAUX=AZJIOEVMDIMLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007887 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007887 SCANS=7 92.026604 1092.339966 114.035202 1628.27002 115.042198 976.400024 116.027298 1370.800049 142.029694 28067.839844 143.037201 51573.628906 170.024597 25434.689453 171.031998 24008.480469 199.027298 72175.242188 214.050705 62754.878906 END IONS BEGIN IONS TITLE=CCMSLIB00010007889 PEPMASS=302.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=evodiamine [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1 INCHIAUX=TXDUTHBFYKGSAH-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007889 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007889 SCANS=9 116.050598 6592.109863 142.065994 183266.953125 154.053604 4656.890137 167.061203 1898.630005 169.055405 14852.830078 169.076797 1279341.875 220.146393 423.76001 221.154297 1179.219971 236.104797 967.450012 302.129486 624344.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007890 PEPMASS=181.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=harman [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=NC=CC2=C1NC3=CC=CC=C23 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007890 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007890 SCANS=10 165.045395 4074.550049 180.069107 7539.870117 181.076508 59518.359375 END IONS BEGIN IONS TITLE=CCMSLIB00010007891 PEPMASS=213.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=harmaline (dihydroharmine) [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=NCCC2=C1NC3=C2C=CC(=C3)OC INCHI=InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 INCHIAUX=RERZNCLIYCABFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007891 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007891 SCANS=11 154.053406 1366.319946 155.037796 741.02002 168.069397 2736.330078 169.053207 1765.630005 169.076294 1422.910034 170.061203 16937.410156 182.048599 15415.030273 195.055695 597.309998 196.064194 23202.400391 197.0504 2093.709961 197.071793 297411.6875 198.078293 118425.710938 END IONS BEGIN IONS TITLE=CCMSLIB00010007892 PEPMASS=244.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=haplopine [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O INCHI=InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 INCHIAUX=LJKPBWHZRNQEMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007892 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007892 SCANS=12 130.029404 434.959991 158.024399 2107.919922 170.024597 418.540009 186.019104 16209.889648 214.013901 51636.96875 229.037796 859.619995 END IONS BEGIN IONS TITLE=CCMSLIB00010007893 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=6-hydroxykynurenic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O INCHI=InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=CQUUHDQRJWXDPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007893 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007893 SCANS=13 90.034599 518.02002 118.029701 15490.490234 131.037704 35109.890625 132.044907 19568.640625 146.024994 670.590027 159.013901 3686.72998 159.032501 194975.453125 160.018997 6779.609863 160.039993 396907.90625 176.035507 979.669983 183.012497 472.26001 204.007401 3874.679932 204.030106 280449.71875 END IONS BEGIN IONS TITLE=CCMSLIB00010007896 PEPMASS=202.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=indole 3-butyric acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007896 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007896 SCANS=16 116.050301 31867.289062 129.058395 1234.959961 130.066605 526.0 142.066193 1891.550049 156.081604 6005.850098 158.097198 46507.03125 181.158798 362.470001 184.076599 6044.759766 202.0634 7234.430176 END IONS BEGIN IONS TITLE=CCMSLIB00010007897 PEPMASS=630.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=mesaconitine [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC INCHI=InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3 INCHIAUX=XUHJBXVYNBQQBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007897 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007897 SCANS=17 61.9879 1471.73999 146.965607 2332.050049 225.926498 1775.170044 END IONS BEGIN IONS TITLE=CCMSLIB00010007900 PEPMASS=294.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=prunasin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O INCHI=InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 INCHIAUX=ZKSZEJFBGODIJW-GMDXDWKASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007900 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007900 SCANS=20 61.9879 2107.219971 101.024399 979.130005 113.0242 1277.569946 159.030594 418.660004 161.045395 11385.719727 188.056198 9436.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010007901 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=uridine [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007901 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007901 SCANS=21 82.029503 672.320007 110.024696 2232.280029 111.020103 1314.060059 152.035294 450.170013 200.056793 2719.090088 243.061707 83109.59375 END IONS BEGIN IONS TITLE=CCMSLIB00010007902 PEPMASS=327.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=americanin A [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC2=C(C=C1C=CC=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO INCHI=InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2 INCHIAUX=NTXXGPYGMQQSML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007902 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007902 SCANS=22 61.9884 3544.810059 101.0401 1994.920044 119.051003 1437.869995 121.030502 1774.469971 129.035294 17842.289062 130.040802 2878.129883 133.030304 2478.840088 134.037796 10399.099609 135.045593 53896.878906 145.030197 3879.77002 146.037201 1784.959961 147.045593 115098.0625 161.024994 16458.740234 162.013794 4530.629883 162.0327 473285.03125 163.016693 33698.480469 163.040405 1772662.375 163.156006 8989.660156 165.034393 7403.129883 165.055893 355402.3125 187.040894 2813.23999 281.080811 254.669998 297.077698 122728.460938 309.077789 111348.15625 327.058105 14286.509766 327.088287 885023.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007903 PEPMASS=735.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=acetonylidene Americanin A [2M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)/C=C/C=C/C1=CC2=C(C=C1)OC(C(O2)CO)C3=CC(=C(C=C3)O)O INCHI=InChI=1S/C21H20O6/c1-13(23)4-2-3-5-14-6-9-18-19(10-14)26-20(12-22)21(27-18)15-7-8-16(24)17(25)11-15/h2-11,20-22,24-25H,12H2,1H3/b4-2+,5-3+ INCHIAUX=RCKPFEXECYJLFV-ZUVMSYQZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007903 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007903 SCANS=23 101.039803 1831.319946 115.056396 348.730011 119.0504 962.369995 129.034805 20829.460938 130.040497 3180.47998 131.050003 1974.810059 134.037399 1128.189941 135.045303 45293.839844 143.050598 637.599976 145.029694 15160.870117 146.037292 16192.790039 147.045105 140935.125 158.037506 2003.209961 159.045303 45352.390625 161.061005 18466.189453 163.040405 3438.97998 165.032806 10456.490234 165.055695 499611.09375 173.060104 300.440002 185.060898 9865.450195 187.0401 1391.829956 188.047394 984.26001 201.055603 62395.71875 202.063095 87637.46875 203.045898 18670.269531 203.071198 1105501.875 203.0914 729.47998 203.199707 2916.0 261.11261 190.389999 337.108093 77254.828125 349.108093 95555.367188 367.086914 5797.959961 367.118591 355315.375 403.093811 879.070007 430.077209 2207.780029 430.114197 130335.882812 457.113007 452.970001 718.586487 450.119995 733.23053 1540.339966 735.191589 34342.949219 735.244629 1209545.375 END IONS BEGIN IONS TITLE=CCMSLIB00010007904 PEPMASS=983.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=americanin B [2M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC2=C(C=C1/C=C/C=O)OC(C(O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O INCHI=InChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+ INCHIAUX=VDIFGESBHJLSFS-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007904 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007904 SCANS=24 129.035507 6811.339844 135.0457 14911.299805 147.045807 97805.078125 162.032806 101242.023438 163.020493 10469.780273 163.040695 793434.6875 165.056198 293780.15625 187.041199 516.77002 280.072693 178.720001 299.093109 7543.47998 309.078003 14248.110352 311.093292 10445.150391 325.043701 8890.209961 325.072998 261142.6875 325.185211 1517.869995 327.088013 167006.40625 329.102295 13285.230469 339.087585 216.690002 455.115204 916.940002 461.125793 87517.726562 463.104004 894.630005 466.125488 185.25 473.125885 228952.578125 483.107086 434.769989 491.032104 9236.030273 491.093811 100742.5625 491.136414 4712256.0 491.337189 15727.200195 537.141174 311.309998 554.09137 5465.209961 554.132019 658911.3125 609.072876 2092.889893 817.325378 386.549988 819.232727 8901.959961 962.395325 308.920013 983.217896 86610.546875 983.281189 3994709.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007905 PEPMASS=327.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=americanin D [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C=C1C2C(C3=C(O2)C(=CC(=C3)/C=C\C=O)O)CO)O)O INCHI=InChI=1S/C18H16O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h1-8,13,17,20-23H,9H2/b2-1- INCHIAUX=CGSLPFBMGQUTKF-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007905 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007905 SCANS=25 61.9884 2700.679932 101.040298 1958.219971 107.0504 1297.420044 117.034798 754.039978 119.051003 2251.620117 121.0299 2108.139893 129.035004 18817.529297 133.030106 2826.699951 134.037704 13335.540039 135.045303 47219.390625 145.029907 2833.389893 146.037201 2773.090088 147.045395 101954.40625 161.024796 12779.019531 162.012497 8450.040039 162.032394 395809.5 163.017502 30760.759766 163.0401 1524533.0 163.155701 7606.120117 165.055695 318114.90625 187.040894 1634.380005 297.077301 101559.328125 309.077393 94520.453125 327.057098 11954.730469 END IONS BEGIN IONS TITLE=CCMSLIB00010007906 PEPMASS=265.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=honokiol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007906 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007906 SCANS=26 93.034798 10547.709961 117.035004 4528.919922 119.050598 17376.269531 130.042999 3277.0 131.050507 2714.060059 132.0224 1045.959961 132.057999 2079.399902 133.066406 23463.449219 141.071503 3121.139893 143.050995 4104.379883 152.063705 656.130005 153.071503 1029.859985 154.042603 854.469971 155.050598 4228.220215 155.087204 2466.51001 156.058197 1817.420044 157.066498 15561.639648 158.038101 1738.880005 159.082108 14823.110352 165.071701 1994.650024 167.050995 8137.370117 167.087601 1422.930054 168.057007 2482.919922 169.066406 30933.539062 171.046494 932.969971 171.081802 5902.569824 172.054092 342.940002 173.060699 1409.209961 173.0979 10756.400391 177.070999 558.049988 178.079102 1207.51001 179.050797 306.809998 179.087402 4396.689941 180.058395 19258.75 181.065903 32153.789062 181.102402 489.869995 182.037903 34528.921875 182.0728 8330.889648 183.0448 17246.380859 183.081604 5806.790039 184.051193 2946.120117 185.098007 2040.819946 189.071304 293.0 191.087601 899.690002 193.066406 26232.429688 193.102493 997.549988 194.072906 10095.730469 195.046097 40660.269531 195.081894 139366.140625 195.117599 479.320007 196.053207 76327.742188 196.089203 141482.46875 197.038803 13378.25 197.061096 644077.0625 203.0867 621.460022 204.059006 1676.420044 205.066406 12935.099609 205.102997 17688.089844 206.073898 15950.410156 207.045898 8794.330078 207.081802 72761.601562 208.053299 31030.830078 209.036896 11436.980469 209.061203 614323.375 209.098099 43002.761719 211.042007 465.959991 211.112701 1619.98999 217.104599 1052.459961 218.046707 1071.699951 218.077393 1426.869995 218.105499 3567.929932 219.046707 3180.879883 219.082108 12212.94043 219.118393 15647.240234 220.053406 10456.709961 220.089294 9618.299805 221.038696 2894.330078 221.061295 141364.15625 221.097702 64853.941406 221.134293 40865.710938 222.068207 108276.796875 222.104706 43746.691406 223.017807 13759.299805 223.047104 81090.273438 223.076797 3933356.0 223.114807 2472.47998 223.171295 588.119995 223.214096 87204.789062 223.251297 4303.080078 223.304306 3907.939941 223.360306 3521.669922 223.410995 590.380005 223.501999 209.279999 224.009293 12597.459961 224.058197 93130.359375 224.084 4663206.0 224.179092 1029.099976 224.222107 82695.609375 224.260193 6271.870117 224.313995 8194.44043 224.369705 8958.009766 224.419205 3040.659912 224.511093 1069.780029 225.110306 1135.640015 225.221497 452.049988 231.082199 6471.430176 232.053101 528.22998 233.061295 12511.919922 233.097794 6603.859863 234.068207 7042.310059 235.077103 122578.890625 235.113403 124914.609375 237.055206 2252.22998 237.092194 82626.0625 237.128906 49597.121094 245.059494 741.080017 245.0979 20645.089844 246.069107 4287.919922 247.076996 125834.726562 247.113297 100573.453125 249.062897 47569.058594 249.092499 3870513.0 249.235794 19991.910156 250.071106 30134.429688 261.092499 5175.02002 262.099915 4440.810059 263.108307 228997.765625 265.048187 15388.780273 265.093689 107395.351562 265.123901 7137485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007907 PEPMASS=265.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=magnolol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=VVOAZFWZEDHOOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007907 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007907 SCANS=27 91.055298 494.070007 119.0504 4091.610107 133.065994 3314.870117 157.065796 620.080017 173.060501 1330.959961 177.070007 485.480011 178.078506 509.649994 180.057999 1179.880005 182.037292 1094.47998 183.044601 2463.540039 191.086594 913.789978 193.065796 8685.110352 195.0457 319.649994 195.081406 2432.070068 196.052795 2439.77002 196.089294 11304.30957 197.059906 1936.02002 198.068695 9781.19043 204.057907 26498.759766 205.065002 19557.650391 205.102097 373.369995 206.073303 35272.480469 208.084595 543.049988 209.060196 744.340027 209.097 1322.47998 216.094193 2909.320068 217.066193 1736.430054 217.101898 11763.0 218.073593 16652.699219 219.080795 16766.460938 219.117401 1767.949951 220.088806 35842.820312 221.061005 5908.720215 221.095505 16350.169922 223.076202 171107.03125 223.112305 1098.420044 229.066101 511.880005 230.073395 1275.560059 231.080597 3555.02002 233.060394 260.980011 233.096207 1559.790039 235.076508 762.72998 235.112793 12924.959961 236.084106 930.349976 237.092194 4682.700195 237.128601 5394.470215 238.099701 12601.009766 241.066101 1524.089966 242.0737 6226.200195 243.081299 88677.21875 245.070602 17900.550781 245.096893 1189680.875 245.120193 987.190002 245.237503 584.859985 247.082703 36886.890625 247.112503 2031562.75 247.256302 21861.460938 248.091995 13381.05957 261.091614 734.140015 263.107697 25791.359375 265.096313 60172.421875 265.123199 2566338.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007908 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=matairesinoside [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O INCHI=InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1 INCHIAUX=AAGCATAPYOEULE-LHHMAMHXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007908 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007908 SCANS=28 61.9883 1870.339966 83.014 4663.470215 121.0299 4880.359863 122.037399 8536.679688 123.045097 3524.73999 136.053696 2202.969971 137.061096 9813.129883 147.045502 5798.700195 161.061096 3035.939941 162.0681 3292.810059 176.047302 467.980011 191.071594 3205.350098 195.067307 219.279999 206.058304 3568.23999 209.082108 29854.720703 221.082199 22199.75 280.111389 394.730011 281.118408 1239.089966 295.134094 4001.419922 298.121307 27791.330078 313.108307 2201.25 313.144714 66010.296875 339.123505 859.960022 341.102295 646.5 342.110992 264023.0 350.121399 564.179993 357.047607 15827.660156 357.095306 130663.210938 357.134491 8175870.0 357.163086 4150.52002 357.252808 552.01001 358.105988 29176.150391 399.144196 1723.709961 517.171387 12688.0 519.140198 87066.828125 END IONS BEGIN IONS TITLE=CCMSLIB00010007909 PEPMASS=371.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=phylligenin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C(C=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)OC INCHI=InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m1/s1 INCHIAUX=CPJKKWDCUOOTEW-SORVUCRQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007909 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007909 SCANS=29 121.0299 2880.669922 355.119812 372.170013 356.127014 48016.628906 371.117188 9209.719727 371.150299 478898.21875 END IONS BEGIN IONS TITLE=CCMSLIB00010007910 PEPMASS=727.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=Pinoresinol diglucoside [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O INCHI=InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1 INCHIAUX=ZJSJQWDXAYNLNS-FUPWJLLWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007910 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007910 SCANS=30 89.024498 762.409973 136.016998 3228.27002 151.040207 22984.580078 161.045593 2446.0 183.012695 513.539978 311.129089 4497.379883 311.169586 387.109985 323.098389 495.029999 325.184509 3125.850098 339.200592 1090.459961 342.111206 8373.120117 349.042389 906.48999 357.1008 35041.03125 357.134491 2281716.5 357.1633 3791.649902 357.304993 4555.669922 373.12851 397.440002 376.01001 2258.800049 387.144714 368.549988 399.145294 1323.819946 403.138885 354.910004 425.122803 246.809998 505.171204 701.51001 508.579987 158.610001 519.147095 16407.060547 519.187073 883578.3125 519.223999 1922.390015 535.181091 782.039978 565.19281 156.240005 573.107422 1907.119995 577.147827 577.72998 587.174072 2168.48999 604.166626 736.349976 617.222412 798.51001 631.200684 256.380005 651.227295 138.149994 667.224426 458.470001 681.195618 8281.740234 681.240417 519965.21875 689.22583 680.280029 704.135315 210.669998 705.197571 1375.310059 715.26062 247.910004 717.168213 11167.110352 717.217224 632529.125 722.223022 1233.060059 727.245605 28005.230469 END IONS BEGIN IONS TITLE=CCMSLIB00010007911 PEPMASS=359.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=rosmarinic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007911 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007911 SCANS=31 109.030098 1269.689941 123.045502 13631.540039 132.021896 3103.590088 133.012604 2398.629883 133.029694 131205.515625 135.045303 91302.210938 151.040604 5002.259766 159.045105 460.890015 161.003296 13659.879883 161.024704 625431.75 179.035202 130026.492188 197.045898 111777.492188 201.017395 2518.27002 219.028 4532.350098 223.025101 2072.419922 269.082214 4105.709961 311.056488 1390.650024 339.050598 620.409973 351.116791 747.25 351.22229 417.309998 355.046387 904.030029 357.06189 13080.929688 359.044891 21405.359375 359.077789 1257794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007912 PEPMASS=717.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=Salvianolic acid B [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O INCHI=InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48) INCHIAUX=SNKFFCBZYFGCQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007912 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007912 SCANS=32 109.029999 5441.680176 133.029907 1742.0 135.0457 3272.639893 149.024994 2380.139893 151.040405 1790.599976 157.030502 371.5 159.046204 3169.370117 173.024902 1651.540039 177.020096 1037.27002 179.035706 5186.609863 185.024902 59890.660156 197.046204 5208.430176 203.035599 2604.290039 209.061203 537.299988 219.045593 1280.130005 221.061295 3320.350098 223.040695 495.690002 224.047806 317.059998 225.056 1661.400024 229.015305 2690.570068 232.051697 458.850006 233.059799 383.01001 235.040604 2161.23999 236.046707 493.950012 237.056305 3892.560059 239.071899 1995.130005 241.051697 344.640015 247.041 8156.939941 249.056198 23551.539062 250.028 939.640015 251.035294 10511.990234 251.070801 1275.069946 253.051193 3248.590088 259.0401 258.339996 263.036102 16327.69043 265.0513 23083.140625 267.066803 56576.980469 269.046509 1549.189941 269.082092 8876.360352 275.035797 12575.370117 277.0513 70342.453125 278.023193 1368.959961 279.030487 91709.953125 280.036285 31495.830078 281.082489 696.48999 291.030792 39057.539062 293.018402 5446.509766 293.046204 385616.28125 293.082489 3147.340088 295.061615 372606.59375 303.030792 12397.889648 307.06189 3578.75 309.04129 6032.97998 309.0784 670.390015 311.056885 100868.617188 313.071808 14855.870117 319.025604 249950.328125 319.061615 3118.47998 320.066895 849.0 321.011108 40794.988281 321.041199 1950555.375 321.202515 2507.02002 322.072815 573.320007 337.036591 23483.859375 337.072296 1383.040039 339.021698 12090.469727 339.051788 696815.1875 339.087311 1514.22998 351.051697 4443.629883 353.033386 268.48999 355.046204 1947.400024 363.051086 2266.199951 364.053406 290.820007 377.088013 924.789978 399.086609 1419.609985 401.103912 3810.370117 403.119385 4346.72998 409.069702 427.609985 427.08371 7944.569824 429.098511 6580.899902 431.113892 364.290009 445.093689 19593.269531 447.1091 19154.359375 455.079102 227.070007 457.092194 2549.909912 471.073303 19432.099609 473.088593 223965.453125 489.08371 21942.25 491.098785 25542.509766 493.114807 54667.921875 495.015198 641.169983 497.031403 211.5 501.082794 668.669983 507.091888 355.040009 515.060486 4369.240234 517.078796 37966.898438 519.052917 26869.380859 519.094177 1484329.5 519.130676 3858.340088 519.300415 369.029999 520.045288 7349.569824 533.073608 4748.569824 535.088806 15195.919922 537.10437 20006.669922 538.107605 5852.330078 539.05957 324.769989 553.097229 172.110001 561.094116 1326.800049 623.119507 1205.099976 625.135803 1423.27002 667.110718 4233.140137 669.125916 10636.780273 671.141602 19870.960938 672.144897 9752.799805 693.123108 510.619995 695.139282 3930.649902 711.10083 78465.648438 715.131714 53578.820312 716.135681 16957.619141 717.098389 7470.370117 717.147705 271557.90625 END IONS BEGIN IONS TITLE=CCMSLIB00010007913 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=silybin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 INCHIAUX=SEBFKMXJBCUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007913 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007913 SCANS=33 116.928703 425.380005 124.016899 7082.560059 125.024498 72619.25 146.037994 1356.719971 147.009506 947.27002 147.044693 1001.690002 149.024902 1226.109985 151.004196 5880.459961 152.011597 43742.148438 153.018494 6916.569824 159.045593 1494.109985 165.019608 2867.02002 171.044907 1186.339966 178.998993 19053.359375 179.071594 2326.939941 180.006104 8772.570312 187.040298 6955.899902 188.047806 1317.280029 189.055695 1259.880005 199.039795 386.769989 205.050095 323.190002 211.040405 3727.47998 212.048203 793.130005 213.055801 7013.399902 215.035202 15432.660156 216.041901 4543.350098 217.049896 3538.26001 227.035995 1766.050049 229.050797 33165.730469 233.045807 744.330017 239.035599 1149.640015 241.050201 1144.5 243.030197 834.27002 245.045807 1799.349976 253.050705 312.75 255.030197 18187.890625 257.045593 80218.6875 259.059906 6955.299805 267.029999 889.940002 271.025787 2385.540039 271.06189 635.820007 273.040588 110133.632812 273.076904 1654.52002 275.055908 1855.069946 283.024994 83989.390625 285.03949 15950.69043 287.056091 932.419983 289.071411 1312.390015 299.056396 1404.069946 301.035492 533341.875 317.066711 610.080017 355.083008 5355.189941 362.078094 218.740005 365.104187 539.590027 377.10321 3004.909912 391.119598 241.679993 395.114899 459.920013 397.091614 276.940002 407.113312 4919.069824 417.098389 565.309998 417.949585 628.630005 419.114105 4382.580078 423.108887 24315.800781 433.093292 11169.719727 435.108612 50041.089844 437.123413 9327.040039 445.093506 3695.679932 451.103485 36928.648438 453.11911 214816.734375 463.103394 153476.40625 470.060211 541.140015 470.178497 568.940002 481.00061 5411.819824 481.067902 100120.632812 481.1138 5905713.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007914 PEPMASS=563.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=simplexoside [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O INCHI=InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 INCHIAUX=USVLFVSHBLNSOC-WMYFGKAISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007914 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007914 SCANS=34 61.9883 554.26001 207.051697 387.369995 339.949707 627.909973 340.095703 51528.429688 355.087799 4023.639893 355.118896 300024.125 503.154205 139.399994 517.171021 27920.560547 563.128418 54927.398438 563.17688 2178625.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007915 PEPMASS=371.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=angelicin [2M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3 INCHI=InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H INCHIAUX=XDROKJSWHURZGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007915 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007915 SCANS=35 61.988201 826.820007 96.993401 1103.170044 116.928802 2842.080078 129.019699 5081.419922 133.029694 73231.90625 146.966202 587.549988 154.042603 12646.959961 157.029694 19380.400391 169.0298 3835.01001 170.036102 802.880005 173.024506 3614.550049 181.029404 1161.420044 183.045303 662.570007 185.024399 4978.47998 195.906403 499.630005 197.024399 4318.919922 198.031799 5492.859863 211.039795 1021.390015 213.055695 115728.296875 217.050705 11404.669922 225.019394 15482.55957 229.050705 466.459991 233.060699 1206.599976 237.019196 888.390015 238.0271 40255.039062 242.0224 2007.890015 243.080795 631.130005 245.060501 269.48999 256.053711 411.070007 257.045593 72119.023438 259.075897 513.309998 261.055298 500.859985 263.073212 476.660004 269.060699 1012.429993 270.068207 1698.670044 271.075989 3768.97998 272.048401 688.820007 273.055603 7118.77002 274.059509 988.77002 281.060303 562.27002 283.076508 7835.720215 285.055603 6409.549805 287.070587 1987.76001 289.05069 52451.800781 291.066101 113152.867188 297.055695 11318.0 299.071411 73829.046875 301.05069 11851.679688 305.081909 1101.630005 309.056702 3444.72998 312.042908 3413.52002 313.050293 7464.629883 314.056091 2424.22998 315.066193 20501.789062 317.044708 958.799988 325.050903 23322.109375 327.066101 114518.570312 328.037689 3302.949951 329.045288 27577.539062 330.052887 48309.929688 341.045593 12973.089844 343.06131 31181.339844 353.045898 3233.399902 359.092712 17073.230469 370.048706 291.140015 371.0242 11425.490234 371.056 695359.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007916 PEPMASS=667.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=byakangelicin [2M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O INCHI=InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3 INCHIAUX=PKRPFNXROFUNDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007916 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007916 SCANS=36 216.007095 11177.580078 231.030701 2106.120117 307.118805 967.859985 319.082214 503.700012 376.949188 381.679993 431.00531 687.01001 449.145691 376.480011 505.113312 242.630005 547.126587 578.419983 549.104492 21140.990234 564.127625 1663.349976 565.135376 5707.129883 605.166077 184.880005 637.192017 1478.160034 641.224792 1728.890015 667.204407 45991.269531 END IONS BEGIN IONS TITLE=CCMSLIB00010007917 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=daphnetin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C2=C1C=CC(=O)O2)O)O INCHI=InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007917 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007917 SCANS=37 93.034798 11529.080078 103.0196 772.349976 105.034897 3765.370117 121.029701 78189.570312 131.014099 1044.430054 132.021896 13188.950195 133.029495 12884.139648 148.017197 1667.47998 149.024704 32773.769531 160.016907 1042.699951 175.003998 298.600006 176.011993 6566.029785 176.995193 2634.139893 177.019501 129657.789062 END IONS BEGIN IONS TITLE=CCMSLIB00010007918 PEPMASS=177.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=esculetin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=O)OC2=CC(=C(C=C21)O)O INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007918 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007918 SCANS=38 77.0401 1465.869995 79.019302 403.269989 89.040001 22460.609375 93.034897 2883.98999 105.034897 17368.810547 107.014297 1188.079956 109.029701 1184.51001 121.029999 5428.490234 133.013 1657.180054 133.029907 87069.273438 148.017105 553.650024 149.024994 22323.220703 176.011795 1359.540039 176.998993 6016.02002 177.019699 327609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007919 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=esculin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007919 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007919 SCANS=39 89.039902 3994.320068 105.035004 6865.870117 133.029694 70721.523438 148.016998 3870.300049 149.024399 7540.620117 176.011597 18987.949219 176.994705 36675.929688 177.019394 1992021.125 177.039505 1237.859985 177.139694 7957.410156 339.036011 61979.550781 339.072113 3962632.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007920 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=fraxin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 INCHIAUX=CRSFLLTWRCYNNX-QBNNUVSCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007920 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007920 SCANS=40 107.014297 3950.919922 108.022003 8086.879883 119.014801 1481.079956 120.0224 1296.800049 135.009201 26435.660156 147.008804 1133.73999 150.032394 1556.609985 163.003998 84113.289062 164.010406 14171.709961 175.003906 2281.01001 175.004501 2363.399902 177.020401 2053.870117 178.027405 1150.709961 190.027603 899.090027 190.977707 6525.549805 190.998795 305556.3125 191.983597 17768.210938 192.0065 975338.1875 192.027405 1670.819946 205.014801 7507.540039 206.022293 150771.34375 207.006607 15790.839844 207.029999 849060.0 219.030701 258.149994 354.059998 43684.691406 368.994385 8856.160156 369.047211 65277.03125 369.083099 3397908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007921 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=isoimperatorin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C INCHI=InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 INCHIAUX=IGWDEVSBEKYORK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007921 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007921 SCANS=41 201.018906 2250.219971 214.026993 1113.670044 225.056 1088.77002 253.050507 2698.219971 267.066193 856.289978 END IONS BEGIN IONS TITLE=CCMSLIB00010007922 PEPMASS=453.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=nodakenin [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O INCHI=InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 INCHIAUX=HXCGUCZXPFBNRD-DNLMCPORSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007922 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007922 SCANS=42 179.056702 2480.919922 211.040695 28967.839844 225.056793 567.590027 227.046204 4909.930176 227.071793 302410.21875 229.083801 6330.689941 229.088806 5844.259766 245.082596 6151.02002 257.082611 1110.589966 287.092194 1478.170044 317.104401 887.26001 407.103912 3325.459961 407.135406 251331.890625 453.102386 48490.050781 453.140808 2123366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007923 PEPMASS=349.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oxypeucedanin hydrate [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O INCHI=InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 INCHIAUX=PEWFWDOPJISUOK-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007923 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007923 SCANS=43 117.035004 9309.839844 145.0298 5827.52002 173.024902 4478.370117 201.019501 166565.546875 349.049896 2293.919922 349.093201 125613.742188 END IONS BEGIN IONS TITLE=CCMSLIB00010007926 PEPMASS=371.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=psoralen [2M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=O)OC2=CC3=C(C=CO3)C=C21 INCHI=InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H INCHIAUX=ZCCUUQDIBDJBTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007926 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007926 SCANS=46 61.988201 533.090027 96.9935 1277.670044 129.019806 5074.689941 129.035004 1302.530029 133.030197 14244.280273 154.043106 1241.48999 157.029999 78992.59375 159.044296 618.849976 169.030197 2296.439941 173.024994 5759.180176 181.029404 444.540009 183.046005 215.600006 185.024902 123048.0625 187.040405 2611.100098 197.024994 10895.379883 211.040695 2774.629883 213.056396 11154.730469 217.050995 105339.632812 223.041 618.789978 225.019897 21235.800781 229.065903 1934.02002 233.061295 1341.359985 235.075607 272.190002 238.027695 18797.929688 242.022705 194.440002 243.082199 1363.219971 244.053802 305.769989 245.060806 2096.219971 249.056107 662.630005 255.081696 459.200012 257.046204 34041.089844 259.076599 1499.48999 260.048096 953.679993 261.056 1867.160034 263.071899 2457.469971 269.06189 1278.329956 270.069092 3793.449951 271.076508 7607.680176 272.048096 1260.390015 273.056305 28510.789062 281.060394 910.299988 283.077209 3668.689941 285.056396 13079.419922 287.071808 6116.100098 289.051392 17758.519531 291.039093 3388.48999 291.066803 276166.59375 297.056213 16241.669922 299.036987 2294.540039 299.071808 98154.429688 301.051514 14065.990234 305.082397 4214.470215 309.056213 1220.959961 312.043915 1950.310059 313.050812 5245.339844 314.056488 2048.330078 315.066803 53637.820312 317.045013 517.830017 325.051514 24475.880859 327.066711 167373.390625 328.037415 3031.199951 329.046112 38332.53125 341.046387 18427.419922 343.06189 87690.34375 353.046387 8844.540039 359.092987 30700.240234 369.042511 267.359985 370.0495 775.890015 371.026093 9405.05957 371.056702 641482.875 END IONS BEGIN IONS TITLE=CCMSLIB00010007927 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=scoparone [2M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)OC INCHI=InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 INCHIAUX=GUAFOGOEJLSQBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007927 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007927 SCANS=47 61.9884 1513.630005 116.929001 1123.209961 123.008904 8086.490234 129.019394 1705.810059 138.032303 12116.280273 145.029999 536.650024 146.965805 477.420013 147.008499 346.109985 148.016495 1234.160034 153.055695 3229.75 162.032501 278.670013 163.003494 1353.640015 175.003799 1094.180054 175.0401 1455.680054 178.027603 309.899994 179.035095 3254.399902 190.026703 286.190002 195.906097 625.030029 199.040802 513.02002 203.034607 5016.649902 205.0504 1668.449951 207.0298 25713.439453 214.998901 533.0 215.034698 218.389999 218.058105 12428.509766 219.030106 703.5 222.053207 41687.980469 225.018707 640.789978 226.026093 225.869995 227.034103 461.5 228.006302 2887.280029 233.082001 4312.200195 235.040298 810.570007 237.076508 20175.330078 240.041702 384.390015 242.021103 515.22998 243.0298 10233.709961 247.024597 38082.289062 251.035004 2210.219971 253.013702 1075.579956 254.021896 430.859985 255.029099 293.399994 258.053009 2114.550049 260.032715 1285.839966 262.047913 61118.539062 265.014191 984.840027 265.050507 405.149994 267.028809 1289.949951 268.001404 1647.900024 269.044403 1259.530029 270.016388 1092.52002 271.024597 11981.820312 273.076904 186.429993 275.056 2682.570068 277.071411 66071.90625 279.029694 14049.55957 281.009491 2322.810059 281.043091 733.539978 283.024292 2254.27002 283.059692 360.679993 285.0401 6534.890137 286.047699 17854.289062 287.0513 2248.48999 290.079803 1768.930054 292.036407 409.019989 293.045288 7093.450195 293.082489 599.359985 295.024292 5635.279785 295.059814 2092.889893 297.004211 1762.069946 297.038788 2189.060059 298.047302 2611.429932 300.063904 4758.029785 301.071289 49267.089844 305.009308 452.730011 305.102814 4981.359863 306.053314 238.229996 307.024506 27429.320312 307.060608 507.380005 308.104706 509.309998 309.004211 1781.719971 309.039093 2543.98999 309.076385 5858.689941 311.018707 1110.689941 311.055603 8522.820312 312.027008 2273.01001 313.067993 716.650024 315.087189 7548.47998 316.094604 82468.148438 320.031891 713.150024 321.040314 5532.899902 321.076385 373.380005 322.047791 54376.589844 323.019409 10452.040039 323.091309 297.76001 324.100311 2120.139893 325.03479 7733.439941 325.071686 1623.22998 326.07901 2928.129883 327.050415 4574.839844 327.084991 1082.640015 330.110809 3899.52002 331.118195 33537.898438 333.001892 161.330002 334.008789 184.600006 335.017212 294.089996 335.056091 3293.340088 337.034302 8247.009766 337.071289 59829.351562 339.050507 27693.890625 339.122498 714.52002 341.062897 3252.090088 341.102295 2204.540039 342.073486 2191.23999 345.134491 3216.340088 348.027008 1702.839966 350.080109 194.0 351.014313 11919.400391 351.086487 3072.360107 352.094604 13988.669922 353.066193 8296.950195 354.073914 22778.009766 355.045197 1728.579956 355.081085 33583.089844 357.096405 2176.949951 363.050507 3128.75 365.029999 6026.089844 365.063599 595.789978 366.037598 18280.75 367.081512 3130.830078 367.118103 7899.799805 369.09729 84497.59375 372.110809 787.690002 378.074188 1566.680054 380.053406 549.320007 381.030304 3122.179932 381.061005 193373.0625 383.040497 5173.259766 383.113586 1075.98999 384.120697 5142.689941 385.091095 741.650024 393.097687 917.320007 395.076904 3265.120117 396.084412 110401.9375 398.063507 5392.27002 399.144012 4304.850098 410.100403 1216.939941 411.035004 2461.449951 411.075714 6430.52002 END IONS BEGIN IONS TITLE=CCMSLIB00010007928 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=scopoletin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007928 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007928 SCANS=48 104.027298 11163.379883 120.022202 3948.01001 148.017197 17803.539062 163.003601 244.979996 176.0121 39140.140625 189.020004 822.219971 END IONS BEGIN IONS TITLE=CCMSLIB00010007929 PEPMASS=399.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=scopolin [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 INCHIAUX=SGTCGCCQZOUMJJ-YMILTQATSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007929 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007929 SCANS=49 61.988499 2071.090088 148.017197 8344.780273 175.990402 4265.709961 176.011902 215393.015625 191.014099 3532.830078 191.035294 201072.25 259.022705 1096.180054 339.072601 2807.320068 353.088409 19911.830078 389.064301 3812.330078 399.061615 4691.580078 END IONS BEGIN IONS TITLE=CCMSLIB00010007930 PEPMASS=431.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=sphondin [2M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2 INCHI=InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 INCHIAUX=DLCJNIBLOSKIQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007930 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007930 SCANS=50 61.9883 1251.709961 116.928902 2325.899902 129.019699 887.73999 146.966599 748.890015 148.016907 33970.5 161.024796 1305.650024 163.040497 3834.060059 169.030197 2326.179932 173.025101 2186.610107 184.016998 528.919983 185.024796 718.380005 188.011902 719.0 200.011703 353.549988 201.019806 3025.419922 212.011703 811.76001 213.019302 2589.320068 219.045593 352.130005 220.053299 1274.959961 225.019699 1167.810059 227.034195 371.440002 228.042999 42957.261719 232.037796 46873.941406 240.006805 2138.0 241.014099 1952.02002 243.066406 13063.070312 247.061401 11131.030273 253.014893 12678.55957 255.030197 8698.900391 257.009399 1714.199951 257.060394 199.119995 263.035095 324.369995 264.042603 2141.129883 265.049896 1149.180054 268.037903 26140.419922 272.03299 11877.719727 273.055298 758.400024 275.035004 1722.849976 277.049896 630.140015 285.055115 859.210022 287.056396 75837.140625 288.040192 1178.560059 291.029907 400.01001 292.037689 2298.280029 293.045197 3689.98999 294.050201 781.039978 300.041992 758.780029 301.050995 2538.850098 302.022095 579.390015 303.03009 27008.169922 305.043701 1178.280029 306.015991 528.700012 307.062714 169.389999 312.043213 515.140015 313.050812 2175.25 315.030487 517.960022 316.037903 1412.089966 317.0448 1649.650024 319.025299 1507.150024 320.032898 13466.429688 321.040497 36404.058594 327.030701 807.640015 328.038086 3173.669922 328.074707 941.659973 329.04541 13039.870117 331.024902 5869.549805 331.057892 949.77002 333.037201 565.580017 334.049011 655.119995 335.056305 22926.359375 336.063904 91610.8125 340.036713 898.369995 343.024994 2938.27002 343.061401 4133.569824 343.098206 390.820007 344.068909 7404.709961 345.0401 7681.25 345.073914 2437.25 346.012207 1764.130005 347.054596 1212.48999 350.0802 3630.330078 351.087585 23448.0 355.025604 1929.01001 355.061615 540.400024 356.032806 14246.360352 357.040009 26096.519531 359.020111 9963.129883 359.09259 918.869995 360.027405 25206.650391 360.064087 2460.22998 361.032715 8538.339844 365.10321 848.349976 370.048615 878.039978 371.056213 28846.470703 372.027191 2771.389893 372.062897 30169.490234 373.035004 10133.150391 374.042786 10947.580078 375.050995 37617.570312 377.0578 943.75 383.019806 3455.419922 387.051086 4709.350098 387.087494 5267.899902 388.058411 10275.980469 389.066406 49740.800781 392.078705 735.47998 398.042999 3390.649902 400.022888 668.919983 401.030487 17569.609375 403.082489 1042.880005 404.089996 4077.199951 413.065704 315.970001 415.046295 2608.22998 416.053894 136176.390625 419.113586 2725.77002 430.069092 549.52002 431.042999 4981.359863 431.077301 332601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007931 PEPMASS=161.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=umbelliferone [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=CC2=C1C=CC(=O)O2)O INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007931 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007931 SCANS=51 77.040001 7130.109863 89.0401 9103.679688 91.0186 781.090027 105.035103 28400.25 117.035202 19690.380859 123.045898 1685.910034 132.0224 768.72998 133.008804 3082.25 133.030106 141993.171875 161.003906 4480.529785 161.024994 223298.5625 END IONS BEGIN IONS TITLE=CCMSLIB00010007932 PEPMASS=175.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=umbelliferone methyl ether [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=CC2=C(C=C1)C=CC(=O)O2 INCHI=InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 INCHIAUX=LIIALPBMIOVAHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007932 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007932 SCANS=52 117.035301 595.679993 132.022095 14115.129883 133.029007 4948.319824 145.029999 5490.52002 147.045395 44184.121094 160.017197 2902.800049 161.024597 28591.179688 175.0401 39844.609375 END IONS BEGIN IONS TITLE=CCMSLIB00010007933 PEPMASS=743.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aeginetoyl ajugol 5''-O-beta-D-quinovoside [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@]2(CCCC([C@@]2(/C=C/C(=C/C(=O)O[C@]34CC=CO[C@]3(C[C@](C4)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/C)O)(C)C)C)O)O)O INCHI=InChI=1S/C36H56O16/c1-19(9-13-35(46)31(3,4)10-7-11-33(35,6)51-29-27(43)25(41)23(39)20(2)48-29)15-22(38)50-34-12-8-14-47-36(34,18-32(5,45)17-34)52-30-28(44)26(42)24(40)21(16-37)49-30/h8-9,13-15,20-21,23-30,37,39-46H,7,10-12,16-18H2,1-6H3/b13-9+,19-15+/t20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,32-,33-,34+,35-,36-/m1/s1 INCHIAUX=WDLVFABDCXUTOY-ROFDAFBRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007933 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007933 SCANS=53 101.023399 753.140015 103.039398 1049.819946 119.034599 675.73999 121.065399 2001.02002 127.039902 2633.01001 145.050095 985.200012 149.060303 6387.919922 161.044907 842.409973 163.060806 4326.189941 167.070999 9692.900391 185.081604 1893.420044 185.081604 1906.400024 187.148697 4358.629883 205.159103 12740.589844 223.169998 3852.469971 231.138596 10182.730469 249.148895 153879.65625 267.159698 2764.939941 273.1492 4897.129883 274.15271 452.670013 291.159698 3089.820068 329.123291 959.679993 347.134491 40025.230469 351.217194 2225.26001 395.207611 53857.199219 397.214203 601.75 411.202515 19367.910156 413.183502 13063.94043 413.217896 1790705.75 413.247894 1021.969971 517.280701 977.830017 579.280884 213129.96875 597.291382 1183.26001 726.338928 549.0 743.228271 21973.710938 743.28833 115207.140625 743.350098 6765119.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007934 PEPMASS=393.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ajugol [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O INCHI=InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1 INCHIAUX=VELYAQRXBJLJAK-XKKWFBPMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007934 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007934 SCANS=54 121.065498 1260.699951 127.039101 762.98999 149.060394 4024.47998 161.044495 1541.420044 167.070602 7443.779785 185.080902 1630.140015 327.106812 818.580017 329.123199 2400.909912 339.19809 242.119995 345.118988 475.170013 347.103302 1302.859985 347.133606 94674.59375 361.112915 1764.680054 363.128815 4174.839844 391.123688 1224.72998 393.102509 16359.049805 393.139099 1148685.875 END IONS BEGIN IONS TITLE=CCMSLIB00010007935 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aucubin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O INCHI=InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2 INCHIAUX=RJWJHRPNHPHBRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007935 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007935 SCANS=55 89.023598 1041.140015 112.9851 754.409973 121.028503 1178.300049 135.044907 1450.150024 137.060394 1341.26001 139.039703 3750.25 147.044495 952.47998 157.011505 348.049988 165.055298 9805.0 179.055099 751.650024 183.065704 24001.949219 345.118713 94129.476562 END IONS BEGIN IONS TITLE=CCMSLIB00010007936 PEPMASS=757.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=(E)-aldosecologanin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C(=C/CC2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)/C=O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O INCHI=InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16-,17?,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1 INCHIAUX=MWLKXILGJPSPKZ-SZKORSGBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007936 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007936 SCANS=56 89.023804 4698.149902 113.0243 2590.909912 119.034302 4754.279785 143.033798 906.400024 161.045197 2536.870117 179.055298 32635.099609 233.044693 2058.52002 233.081802 1110.22998 249.076202 810.890015 261.039703 2518.97998 281.080505 942.859985 285.077606 255.0 293.065704 2509.919922 313.107513 11550.790039 327.086487 1102.869995 331.117615 588.659973 345.097412 4548.129883 365.102509 1193.660034 383.112793 980.869995 397.12851 4971.189941 413.144012 6881.370117 449.144989 209.589996 461.144287 715.679993 467.155212 11787.830078 493.132385 17514.929688 493.170593 835466.8125 507.148987 2270.040039 525.120422 25298.929688 525.160278 1747287.375 525.197205 2144.300049 545.166016 20247.439453 549.197205 2688.409912 550.201416 1393.670044 563.17688 15137.790039 577.192017 158360.125 595.159607 11195.629883 595.202515 888023.9375 665.208191 2329.23999 693.202515 1172.670044 697.231812 957.900024 725.229614 66120.148438 740.499817 990.119995 757.2052 95805.648438 757.255676 5708695.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007937 PEPMASS=361.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=catalpol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O INCHI=InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 INCHIAUX=LHDWRKICQLTVDL-PZYDOOQISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007937 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007937 SCANS=57 97.028603 1627.48999 107.050003 764.780029 109.0289 521.52002 112.984802 752.830017 113.023598 350.070007 121.029198 908.950012 123.044601 3265.459961 125.024101 3811.959961 125.060699 323.359985 127.039703 485.290009 135.044601 2691.449951 137.024002 4266.97998 139.038605 367.799988 151.039505 8848.040039 153.055099 803.969971 161.044998 235.520004 163.039398 5238.970215 169.049896 17256.910156 177.055099 579.440002 181.050095 7201.220215 193.050201 742.119995 199.060501 52142.320312 205.050003 386.320007 223.060806 1398.170044 241.070694 382.820007 283.081299 376.149994 343.102112 677.700012 361.082703 2330.080078 361.113495 223730.140625 END IONS BEGIN IONS TITLE=CCMSLIB00010007938 PEPMASS=463.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=dimethylsecologanoside [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC(=O)C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C INCHI=InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1 INCHIAUX=MPCHHOVJEMEKKG-VPNMNMBESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007938 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007938 SCANS=58 153.055206 1450.23999 179.055496 3009.919922 185.045105 14842.459961 223.060303 556.109985 255.086899 5373.169922 417.140106 9348.759766 453.115692 1010.429993 455.117706 403.859985 463.109009 10856.669922 463.145294 858505.4375 END IONS BEGIN IONS TITLE=CCMSLIB00010007939 PEPMASS=363.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=harpagide [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O INCHI=InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3 INCHIAUX=XUWSHXDEJOOIND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007939 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007939 SCANS=59 85.028603 914.880005 89.0242 2425.330078 97.029099 3541.540039 99.0084 2640.580078 101.024399 453.230011 113.0242 4260.919922 119.034698 2986.26001 121.029503 1648.290039 123.044998 1739.709961 125.024002 7054.410156 137.060394 2304.72998 139.039795 13855.629883 143.0345 1300.609985 157.050507 13429.19043 161.045502 4384.209961 165.055405 27010.810547 179.056 29550.179688 183.065903 65246.25 189.055893 872.090027 201.076599 101883.367188 207.066193 4272.899902 237.077698 914.840027 249.076797 1681.349976 267.087708 3147.560059 285.098297 278.48999 309.0979 403.589996 327.108307 1446.290039 345.119293 4209.009766 363.094788 29146.099609 363.130096 2034745.625 END IONS BEGIN IONS TITLE=CCMSLIB00010007940 PEPMASS=405.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=8-O-acetylharpagide [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C INCHI=InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1 INCHIAUX=CAFTUQNGDROXEZ-XBDCZORHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007940 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007940 SCANS=60 71.013199 1314.660034 89.023697 5100.649902 99.008202 2300.909912 101.023903 2139.449951 113.023697 6663.390137 119.034302 7030.580078 119.0494 5044.72998 121.028801 12136.639648 122.037003 1904.469971 125.024597 318.369995 131.0345 962.609985 135.044601 908.320007 137.060104 5664.850098 139.0392 9645.639648 143.034302 2743.02002 147.0448 699.659973 149.045105 987.349976 161.044998 15065.280273 161.060394 4326.180176 165.054901 126231.34375 179.055298 100444.0 183.065506 30344.259766 189.055298 1226.869995 191.070297 714.609985 201.075897 812.97998 207.065506 19212.150391 219.065506 1643.329956 221.066193 771.059998 231.065704 953.01001 237.075897 4612.52002 249.076096 5122.689941 267.086792 5389.47998 291.085907 651.0 309.096985 6403.700195 327.1073 7749.549805 345.087189 11433.509766 345.118195 901561.75 345.14679 826.650024 363.129211 12892.280273 387.128815 1127.02002 405.106201 11310.610352 405.139404 880998.1875 END IONS BEGIN IONS TITLE=CCMSLIB00010007941 PEPMASS=207.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=genipin [M-H2O-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O INCHI=InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 INCHIAUX=AZKVWQKMDGGDSV-BCMRRPTOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007941 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007941 SCANS=61 68.997498 1501.699951 101.023903 1037.810059 105.034401 312.119995 117.034103 451.589996 119.049599 1173.969971 123.044296 531.580017 147.044403 14793.870117 174.031494 1050.890015 175.0383 838.309998 END IONS BEGIN IONS TITLE=CCMSLIB00010007942 PEPMASS=373.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=geniposidic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO INCHI=InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 INCHIAUX=ZJDOESGVOWAULF-OGJQONSISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007942 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007942 SCANS=62 93.033798 1791.530029 105.033997 10491.669922 119.049896 1127.22998 121.065598 2055.0 123.044502 85470.09375 131.049805 1062.949951 134.036407 691.549988 147.0448 2918.969971 149.060104 80915.609375 167.070801 24207.130859 179.055298 1092.180054 193.050293 6583.819824 211.039307 2075.590088 211.060593 149010.703125 227.056198 457.75 313.092987 241.399994 364.554993 196.699997 371.097595 1091.01001 373.077087 27036.509766 373.1138 1775396.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007943 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=geniposide [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1 INCHIAUX=IBFYXTRXDNAPMM-BVTMAQQCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007943 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007943 SCANS=63 61.987701 904.049988 68.997299 1581.089966 101.023697 13614.799805 105.033897 4147.140137 123.044403 31822.0 147.044907 2705.709961 175.039001 1002.26001 207.065506 35047.261719 225.076004 89709.039062 355.104706 1329.849976 387.129303 118137.15625 423.105286 2581.689941 425.102997 1122.430054 433.098206 7777.040039 433.134613 552029.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007944 PEPMASS=433.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=7-dehydrologanin [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC INCHI=InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,10-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,10+,11+,12+,13-,14+,16-,17-/m0/s1 INCHIAUX=LPOVXLVQNSEZGE-PMRPVAAPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007944 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007944 SCANS=64 61.987499 1722.030029 68.997498 904.359985 101.023598 22839.789062 123.044701 15634.620117 225.048996 5217.149902 225.075897 363873.125 355.102814 310.630005 387.129089 74909.726562 433.095612 20840.269531 433.134399 1606075.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007945 PEPMASS=375.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=loganic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 INCHIAUX=JNNGEAWILNVFFD-CDJYTOATSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007945 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007945 SCANS=65 69.033798 1206.589966 95.049698 3655.959961 99.044701 1268.589966 107.049797 4059.709961 113.023804 8188.129883 125.059898 1363.469971 133.065201 796.25 151.075806 11595.679688 161.044907 558.159973 169.086304 24614.800781 179.055603 893.580017 195.065201 525.22998 213.053604 3210.070068 213.076096 222023.875 349.149811 1045.910034 366.789398 1098.540039 375.090302 41334.78125 375.129211 3278062.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007946 PEPMASS=435.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=loganin [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 INCHIAUX=AMBQHHVBBHTQBF-UOUCRYGSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007946 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007946 SCANS=66 101.024002 4016.540039 127.039703 6040.379883 209.082306 752.450012 227.092102 37511.769531 389.145599 8053.5 425.121887 1484.380005 425.343506 207.539993 426.125885 428.630005 427.12149 629.450012 435.115112 18012.230469 435.151093 1221375.625 END IONS BEGIN IONS TITLE=CCMSLIB00010007947 PEPMASS=389.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=monotropein [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O INCHI=InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) INCHIAUX=HPWWQPXTUDMRBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007947 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007947 SCANS=67 107.049202 438.26001 113.024002 881.330017 119.034698 594.289978 119.049698 1736.880005 121.028999 1886.77002 129.033707 3719.699951 135.044403 10096.080078 137.059799 731.940002 139.038895 528.73999 147.044205 40309.578125 165.054993 15332.490234 179.034393 4905.689941 179.055405 1131.930054 183.065399 1276.540039 191.034103 29983.160156 209.044998 3564.449951 211.061203 275.970001 227.055206 37155.429688 229.070099 643.52002 327.108307 1715.099976 345.118713 2681.159912 371.0961 194.960007 389.07489 12528.5 389.108185 971572.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007949 PEPMASS=403.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=sweroside [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 INCHIAUX=VSJGJMKGNMDJCI-ZASXJUAOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007949 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007949 SCANS=69 81.034401 985.210022 89.023903 538.090027 113.023499 330.890015 125.024002 12199.660156 161.045105 861.48999 179.055695 12196.419922 191.071701 478.829987 195.065796 20690.830078 237.076202 1197.630005 357.119202 114794.921875 403.091095 27583.480469 403.124603 1847263.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007950 PEPMASS=507.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=valerosidate [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)CC(=O)OC1C2C(CC(C2(C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O INCHI=InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3 INCHIAUX=LANCLZFYVLANQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007950 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007950 SCANS=70 61.9874 1855.640015 113.024101 1111.050049 119.034401 2441.820068 281.123505 1623.800049 359.134308 3570.97998 405.139801 559.690002 462.205505 1519.349976 497.178406 6394.569824 507.207092 6924983.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007951 PEPMASS=359.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=isolariciresinol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O INCHI=InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 INCHIAUX=OGFXBIXJCWAUCH-KPHUOKFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007951 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007951 SCANS=71 109.028999 5343.919922 158.036697 1262.060059 159.044601 11009.139648 161.059692 1086.079956 162.031494 3052.070068 163.039307 9053.889648 171.044495 1733.839966 172.051102 703.030029 173.060303 5259.430176 176.046906 2006.660034 183.044205 638.440002 185.059799 914.320007 188.047394 1357.369995 189.055099 12284.950195 191.070694 6216.0 195.044601 1592.660034 196.051895 1061.26001 197.059799 1312.800049 201.054901 887.210022 203.071106 4694.049805 205.085693 540.340027 211.039307 1378.589966 211.074295 598.5 212.047104 2773.959961 213.055099 3432.669922 221.059998 692.469971 221.079895 330.929993 222.067505 523.030029 223.0392 933.109985 224.047394 3372.310059 225.054901 5324.140137 227.070999 710.190002 228.0439 293.869995 233.061203 622.429993 237.054794 3349.100098 239.034897 1115.829956 239.070404 3624.790039 240.042206 11312.679688 241.049805 43613.039062 241.085098 476.359985 249.055206 2571.719971 250.063995 2484.800049 251.070602 6569.410156 252.075806 1820.469971 253.086197 1003.640015 255.065704 32806.519531 264.07901 623.080017 265.086792 3152.600098 266.057709 4414.620117 267.065704 23445.009766 269.080994 14318.110352 271.096985 1883.839966 281.081299 10454.200195 283.096985 5678.02002 295.096313 12666.540039 297.111908 1938.050049 298.08371 7919.009766 299.091797 57206.109375 301.106995 5208.0 313.107513 97259.84375 323.091705 613.909973 326.115204 1860.880005 329.1026 37906.671875 331.117096 2331.379883 343.118408 40262.988281 344.097412 3613.080078 344.126099 283691.5 355.081512 4109.620117 357.133911 38638.390625 359.113708 41233.910156 END IONS BEGIN IONS TITLE=CCMSLIB00010007952 PEPMASS=375.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=neoolivil [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C=C3)O)OC)CO)CO)O INCHI=InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 INCHIAUX=NYDZRKZVFLLTLO-NSMLZSOPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007952 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007952 SCANS=72 108.020897 4541.439941 109.028603 27987.289062 129.033905 618.02002 131.048599 290.899994 137.021606 3042.419922 143.048996 1239.869995 145.028793 6691.959961 146.036407 12744.419922 147.0439 8538.719727 148.0495 647.549988 151.039307 10331.0 158.036697 3508.080078 159.044098 3570.300049 160.051697 4987.810059 161.0242 263.0 161.059799 6642.640137 162.031494 355.410004 162.066299 1130.160034 171.044296 4678.72998 172.051804 10313.530273 173.058502 2547.120117 174.031097 3667.26001 175.0392 40882.269531 176.046707 54216.691406 187.039093 5681.950195 187.075394 1173.22998 188.046799 2650.0 189.054794 50632.789062 190.061798 24489.259766 191.070297 44070.851562 195.080597 742.27002 196.051407 998.109985 197.059296 1078.660034 204.056396 1304.780029 205.065002 2737.75 205.085907 1849.170044 208.052094 1424.119995 209.059906 10046.139648 211.075302 3076.370117 217.065094 1250.73999 219.044495 291.980011 222.0672 8437.450195 223.075104 14558.349609 232.052307 2607.350098 233.059998 18321.410156 235.037994 386.5 235.075104 4668.52002 236.046402 1502.699951 237.054794 10360.759766 237.090698 4309.459961 239.070099 7694.200195 241.0849 345.179993 245.059906 2395.649902 247.075195 551.419983 249.054794 15776.450195 250.062393 29133.160156 251.070007 72360.203125 260.0466 1218.219971 261.054901 66609.71875 263.069397 20568.519531 264.042297 2469.310059 265.0495 7339.009766 265.08551 4450.649902 266.057495 39634.449219 266.093506 6111.209961 267.065186 127567.53125 269.078094 5990.060059 275.070801 431.480011 276.078491 1612.079956 277.05011 8637.44043 277.08609 5146.799805 278.057495 26508.199219 279.065308 313056.90625 284.098602 1587.819946 293.081085 33361.25 294.088715 157769.0 295.092712 27479.089844 297.076294 92640.34375 297.112305 160699.796875 308.104492 346.48999 309.11261 38020.628906 311.091797 14372.950195 312.069885 7278.330078 312.099396 548007.0625 321.169891 8750.030273 324.100098 418.029999 327.088409 47544.390625 327.122894 2826313.0 327.285889 1652.170044 339.123108 309.519989 345.133606 73477.8125 357.098389 3149.949951 357.133698 242965.984375 375.108307 15409.509766 375.144012 1009909.1875 END IONS BEGIN IONS TITLE=CCMSLIB00010007953 PEPMASS=519.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pinoresinol 4-O-glucoside [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O INCHI=InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1 INCHIAUX=QLJNETOQFQXTLI-JKUDBEEXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007953 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007953 SCANS=73 136.0159 67864.851562 151.039307 49887.949219 161.044907 2994.530029 311.128601 12521.610352 342.110413 27710.369141 357.098602 42489.550781 357.133789 4387029.0 357.162201 1905.01001 519.089172 6863.220215 519.142883 69121.78125 519.186707 4576265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007954 PEPMASS=617.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oxypeucedanin [2M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C INCHI=InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3 INCHIAUX=QTAGQHZOLRFCBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007954 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007954 SCANS=74 116.927803 906.630005 201.018402 19988.119141 315.253113 896.169983 353.179291 355.859985 559.15918 528.25 591.149292 123.57 617.165222 2963.26001 END IONS BEGIN IONS TITLE=CCMSLIB00010007955 PEPMASS=617.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pabulenol [2M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=C)[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O INCHI=InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1 INCHIAUX=BVMOMQJYQYBMKL-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007955 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007955 SCANS=75 116.9282 686.570007 201.018906 56560.941406 202.998001 335.970001 205.014008 608.390015 343.155701 322.339996 357.040894 699.900024 359.054291 214.550003 373.037415 221.949997 385.035309 1068.199951 403.045288 1994.319946 413.196808 1316.530029 443.113007 481.880005 469.092804 1234.920044 475.10321 876.869995 487.10379 26643.789062 503.097412 361.230011 559.162415 289.559998 571.161072 2400.949951 587.155579 374.73999 603.184082 384.799988 END IONS BEGIN IONS TITLE=CCMSLIB00010007956 PEPMASS=263.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=peucedanol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O INCHI=InChI=1S/C14H16O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,12,15-16,18H,6H2,1-2H3 INCHIAUX=WRTWKAQFZYXAEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007956 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007956 SCANS=76 91.054703 17856.480469 103.054604 2882.449951 115.054901 1063.839966 119.049599 39440.578125 129.034103 1277.939941 130.041794 15358.480469 131.049393 39837.140625 132.021301 2352.949951 133.029099 8162.439941 137.060303 4681.120117 143.050003 3356.580078 145.029007 6820.540039 146.036407 4720.930176 147.025101 5487.689941 147.044495 333492.40625 155.0495 1011.25 157.064896 239.339996 158.036194 1460.819946 159.044495 32169.839844 160.016495 863.73999 161.023804 4722.560059 167.049606 11269.990234 173.024094 9282.459961 174.031601 54564.320312 175.016098 37561.988281 175.039398 3791240.75 175.160599 31233.369141 176.022507 4225.990234 181.065094 2210.0 183.044693 10877.379883 185.059906 670.820007 187.017502 6009.109863 187.039398 434093.46875 197.024094 820.619995 197.060394 2133.27002 199.075897 30524.419922 201.054306 560.48999 209.060593 846.679993 210.031494 486.079987 211.015793 9798.150391 211.039398 775111.5 225.055206 19749.869141 227.046799 9445.169922 227.070694 679853.1875 229.050201 26098.160156 243.065598 2722.929932 245.055801 9642.669922 245.081406 1069316.25 247.060898 752.210022 261.076508 15680.830078 263.063812 10819.230469 263.09201 1464836.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007957 PEPMASS=617.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=(+)-oxypeucedanin [2M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1([C@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C INCHI=InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1 INCHIAUX=QTAGQHZOLRFCBU-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007957 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007957 SCANS=77 61.987701 1827.550049 116.928101 5950.319824 117.033997 883.140015 145.028793 990.690002 173.023895 1810.650024 200.996597 8111.439941 201.0186 580192.25 269.081207 5036.419922 287.091888 384.070007 401.029114 3065.01001 471.107788 1779.209961 555.125793 444.040009 565.171997 269.619995 587.190918 724.289978 603.187195 996.75 607.137695 4933.319824 617.120911 14748.75 617.166687 828720.4375 END IONS BEGIN IONS TITLE=CCMSLIB00010007958 PEPMASS=243.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=piceatannol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007958 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007958 SCANS=78 109.0289 1576.119995 113.039398 722.700012 115.054298 1285.189941 129.070404 1846.180054 130.042007 8772.469727 131.049393 15368.080078 132.020599 386.559998 133.0289 7248.029785 134.035294 1359.660034 135.044601 9805.740234 141.034195 4910.189941 141.070602 1450.719971 143.049606 8320.679688 145.065506 4006.629883 147.081406 629.849976 152.0625 313.329987 153.070206 891.76001 155.049606 3277.689941 156.057007 3286.560059 157.028595 749.780029 157.065094 10796.480469 158.036804 14176.410156 159.025894 5073.709961 159.044403 312549.28125 161.024002 7356.77002 169.065506 2287.189941 170.072495 1007.869995 171.044601 4318.379883 171.080795 3074.169922 172.052307 14729.070312 173.059998 44719.21875 175.075806 35206.761719 179.0504 518.01001 180.057205 4000.399902 181.065201 9371.610352 182.037003 1474.109985 183.044601 20550.009766 185.023804 1507.5 185.059998 13893.790039 186.030106 560.169983 187.075699 1308.579956 195.044403 1509.290039 196.052399 4721.839844 197.060104 21920.169922 198.067001 11358.889648 199.039703 8846.480469 199.075806 38245.839844 200.046799 9830.740234 201.032898 2647.570068 201.054993 188707.34375 208.052307 592.23999 213.055206 8102.410156 214.062195 2364.439941 215.070602 8351.099609 224.047195 4253.850098 225.055099 54223.628906 228.042099 6059.359863 241.050095 37464.210938 243.035995 39543.609375 243.065506 3187687.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007959 PEPMASS=419.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=rhaponticin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007959 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007959 SCANS=79 61.987999 974.590027 161.045395 1340.01001 167.050507 964.47998 171.045105 1295.680054 172.052597 2831.080078 173.059601 1427.099976 185.060806 3593.5 196.052399 1650.5 197.060501 3694.679932 199.039902 10242.610352 212.047699 1496.199951 213.055603 17828.240234 223.0401 648.210022 224.047699 53187.820312 240.042404 2017.780029 241.025604 6005.140137 241.0504 1347685.25 241.074005 1632.930054 257.053589 53455.019531 257.081696 4529554.5 257.106689 1727.369995 260.090393 3009.080078 273.076599 352.75 299.092499 592.859985 403.105011 545.130005 419.135101 1018035.4375 END IONS BEGIN IONS TITLE=CCMSLIB00010007960 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=rhapontigenin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O)O INCHI=InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ INCHIAUX=PHMHDRYYFAYWEG-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007960 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007960 SCANS=80 141.070404 1847.97998 143.049606 3815.77002 155.049606 731.23999 157.064606 529.039978 167.049606 8052.740234 169.065094 2244.26001 171.044495 10724.679688 172.051895 10836.80957 173.059494 6858.27002 179.050003 408.350006 180.057098 1513.689941 183.044403 8231.730469 184.050903 1371.27002 185.060104 42957.050781 195.044495 13210.009766 196.051697 16220.820312 197.059906 46097.441406 199.039398 61260.609375 211.039505 4562.22998 212.047104 12797.870117 213.054901 90563.90625 223.0392 4812.049805 224.046997 25143.769531 226.058701 773.890015 239.034195 1154.689941 240.041901 9034.280273 241.025208 7131.600098 241.049896 706664.8125 257.052399 19026.529297 257.081085 1486238.875 END IONS BEGIN IONS TITLE=CCMSLIB00010007961 PEPMASS=227.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=trans-resveratrol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007961 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007961 SCANS=81 115.054802 13416.410156 117.034203 10369.469727 119.049797 3472.25 121.0289 867.23999 141.070694 6110.540039 143.031998 3890.659912 143.049698 274946.0625 145.029404 2708.030029 155.086502 268.51001 156.0578 4387.669922 157.065201 16303.05957 159.0811 19879.740234 167.050095 3653.469971 168.056305 1274.939941 180.057602 7783.279785 181.065308 27892.849609 182.072998 33244.019531 183.044907 6378.529785 183.080704 36444.289062 184.052399 7270.080078 185.040207 2152.310059 185.060196 180652.078125 197.060501 2175.120117 199.076202 809.619995 212.047501 1303.72998 225.055298 7435.560059 227.046097 19546.339844 227.070908 1353982.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007962 PEPMASS=479.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=albiflorin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O INCHI=InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1 INCHIAUX=QQUHMASGPODSIW-ICECTASOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007962 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007962 SCANS=82 61.988098 4239.959961 77.039703 25080.960938 112.985199 2823.600098 121.012199 8210.450195 121.029602 572974.4375 121.045799 5225.850098 121.129601 2192.830078 133.065796 2173.939941 139.075806 1960.869995 151.076202 7326.140137 165.055206 615.580017 177.054199 501.359985 183.065994 6167.52002 189.016006 270.040009 195.066101 19423.609375 213.076202 8734.549805 279.086792 1074.72998 283.082397 167875.609375 287.092285 358.309998 309.097687 867.570007 317.102905 12497.30957 327.108398 74083.15625 345.119293 3236.73999 357.118896 125297.351562 375.129303 107149.640625 421.135193 2646.570068 435.1651 5756.649902 443.116302 3599.030029 449.144012 1768.72998 460.1073 158.339996 461.144592 828.469971 469.39621 555.390015 479.056 10947.55957 479.110291 70754.882812 479.155212 4400485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007963 PEPMASS=629.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=benzoylpaeoniflorin [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O INCHI=InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 INCHIAUX=LATYEZNGPQKAIK-HRCYFWENSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007963 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007963 SCANS=83 61.988499 997.830017 77.039803 30283.339844 99.008904 1611.579956 121.0112 5631.109863 121.0298 688319.25 121.046204 6114.129883 123.0448 21225.849609 125.024002 356.339996 137.060593 4239.049805 149.060898 11358.580078 150.032303 1763.449951 151.039703 2993.540039 165.055893 108720.679688 167.070297 961.909973 177.055603 32389.480469 191.070999 240.320007 193.050201 810.169983 195.066193 8037.279785 199.076096 404.799988 205.049194 471.25 219.064606 1043.849976 223.061493 4031.22998 227.069901 901.969971 241.0867 888.969971 249.076202 876.390015 269.081085 845.299988 291.087799 1687.430054 299.092285 2156.409912 310.102203 2221.840088 327.085999 976.780029 327.108612 1987.930054 329.184906 448.679993 345.118591 2323.080078 375.129486 1904.329956 389.115112 275.799988 405.119812 241.740005 413.123993 50131.558594 416.139587 434.820007 417.118896 3675.52002 431.098297 7918.22998 431.13501 736226.5625 431.168915 19311.259766 443.135315 24638.730469 449.145599 317626.4375 449.182098 5279.839844 461.145599 148684.5 479.156097 119049.5625 507.161407 205.979996 525.174683 4710.470215 535.161072 524541.5625 539.178101 842.580017 540.927307 1828.640015 541.010498 2898.459961 541.959412 593.73999 553.121094 111497.023438 553.171387 6213141.0 553.210388 96530.929688 553.252319 10328.929688 553.756104 1159.849976 553.838501 1119.060059 553.924683 3348.800049 554.01239 6049.350098 554.098999 9891.730469 554.313171 617.130005 558.186523 603.130005 570.171021 1162.900024 583.071716 18398.210938 583.133484 80419.0 583.182129 4340424.0 583.22168 74027.632812 583.266418 15676.379883 583.404419 40259.820312 583.72168 655.75 583.876221 912.359985 588.194702 352.059998 601.190308 906.219971 611.176575 5723.580078 614.961182 2743.780029 619.159302 17403.189453 629.132324 129783.578125 629.187622 7458969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007964 PEPMASS=631.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=galloylpaeoniflorin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O INCHI=InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1 INCHIAUX=KLFIUQCKSSAFFU-ANNBSXMPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007964 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007964 SCANS=84 121.065399 412.339996 123.008797 14595.040039 124.016701 18898.25 133.066299 553.039978 135.045197 2677.830078 138.030502 684.900024 139.039703 1852.459961 148.053207 766.580017 149.060806 6722.580078 150.019699 636.890015 159.045105 2779.840088 162.032806 396.700012 165.055695 5462.080078 168.006393 34881.058594 169.014404 237454.625 176.047195 2538.830078 177.038895 3468.399902 177.055405 26338.179688 179.070999 1179.969971 181.013794 2938.709961 183.029602 12144.580078 191.071503 704.48999 194.057999 2507.129883 195.029495 4028.550049 197.046402 374.559998 200.070999 934.650024 201.055206 303.73999 202.086105 1276.290039 207.066101 402.269989 209.009003 591.859985 210.016495 1864.180054 211.024902 203199.15625 212.070694 993.429993 223.024704 5391.049805 223.063095 428.730011 225.040695 7705.029785 228.042297 1958.199951 228.067093 2192.330078 229.050003 3887.850098 235.060501 650.51001 237.039795 1774.25 237.079498 1352.380005 239.056702 1205.910034 239.072403 972.320007 240.027206 379.790009 240.067505 1998.189941 241.035507 38684.160156 241.086502 656.429993 243.064896 532.570007 249.076904 409.5 252.066299 830.280029 252.102905 2635.679932 253.035599 16048.30957 253.0858 1346.579956 254.118805 224.630005 255.0504 6404.569824 255.066193 1877.0 256.059998 2557.850098 257.045685 656.02002 257.081512 7931.140137 264.101898 790.090027 265.032104 1146.609985 266.043793 931.429993 267.051208 5362.310059 267.066986 4530.410156 268.061615 13018.94043 270.038086 9981.950195 271.0177 17416.269531 271.046692 1083723.375 274.006195 243.949997 280.060608 1122.400024 280.097992 7247.689941 281.065491 2133.719971 283.045685 5696.740234 283.059814 5492.169922 284.056793 9048.830078 285.064209 65829.210938 287.056213 7159.890137 290.081207 1266.48999 293.068207 1398.949951 294.076691 475.029999 295.046204 9411.370117 297.061615 35510.960938 298.1073 631.320007 299.018005 746.400024 301.071686 7835.629883 303.087799 2952.600098 306.077606 2510.530029 308.092499 10310.160156 310.072388 201.960007 311.057495 6749.240234 311.966797 394.339996 312.047699 4030.909912 313.025696 16999.089844 313.056793 1324936.75 313.083893 29629.070312 313.21759 2088.399902 321.097809 543.140015 324.088593 704.830017 325.055603 2260.399902 326.067108 4149.25 326.103912 5044.22998 327.048187 2450.379883 327.071808 37432.191406 327.107605 8045.680176 328.99231 1215.170044 329.050812 35888.5 329.06839 29042.980469 331.067108 37422.359375 334.070312 305.559998 339.108795 15757.480469 343.081909 3510.030029 345.061493 6070.649902 347.076691 7179.890137 352.082397 2256.030029 353.123413 1347.869995 355.138885 580.960022 357.119293 28340.779297 370.09201 1642.709961 371.076385 3604.699951 373.0914 1736.589966 375.072296 123028.578125 377.12149 520.080017 381.081604 2202.780029 383.061493 2775.51001 383.09729 1034.26001 387.094299 2351.850098 390.09729 440.529999 390.404114 210.399994 392.073608 1775.77002 396.071899 8982.980469 399.055603 11598.879883 399.093414 742860.6875 399.125885 12869.429688 399.16391 2971.290039 403.141998 620.619995 404.105804 1573.349976 412.066895 3448.709961 413.107788 3315.72998 414.083191 355050.84375 414.116608 6679.450195 417.082703 55212.910156 420.105286 7385.240234 423.092285 3549.969971 428.061188 882.349976 430.075592 425.51001 431.097809 8296.139648 431.134705 2380.649902 433.076294 1998.819946 435.092987 61898.25 435.129486 18998.769531 436.064606 27982.589844 437.143707 1422.189941 443.093414 392.440002 443.131897 171.050003 445.112793 5604.390137 447.129486 9382.370117 449.107513 15222.700195 449.144989 70381.59375 460.090912 226.070007 461.10849 29444.039062 461.146698 5589.5 463.124695 284073.28125 463.216888 1337.439941 465.100586 11926.69043 465.176086 12091.669922 465.335297 516.950012 468.000214 439.420013 469.109589 2071.469971 470.005493 439.410004 473.108887 22757.470703 477.139313 6455.47998 479.079102 3679.310059 479.119507 189712.609375 479.155609 104171.34375 481.171112 7619.47998 485.203003 4562.430176 489.103607 2660.669922 491.078705 14456.410156 491.11969 1097640.75 491.156403 24391.140625 491.190094 4340.529785 491.321198 345.570007 497.128113 5329.100098 499.059601 2286.530029 503.119293 20170.570312 509.13031 544411.25 512.101196 442.440002 513.101624 1790.790039 515.154419 838.450012 521.041321 2411.0 523.14502 10828.94043 527.140381 17830.990234 531.114075 650.659973 532.160583 8620.200195 533.034485 248.009995 541.13501 1270.829956 546.084412 1049.859985 546.14032 182.080002 547.141602 373.679993 548.154724 5296.640137 549.232605 208.669998 555.148071 3227.290039 557.166077 3404.120117 562.040405 2858.97998 563.213318 1897.869995 565.132385 3103.939941 567.150085 14380.339844 573.157471 1275.76001 577.131226 876.390015 583.14563 47857.878906 585.161011 90423.828125 591.173523 2540.340088 595.145813 49925.210938 599.179382 4752.759766 599.765076 459.820007 601.156372 104651.273438 601.870605 361.160004 605.124084 5503.25 612.242493 137.669998 613.110474 46968.851562 613.156494 2507919.75 613.198914 34292.960938 613.23999 6978.029785 613.383423 6103.430176 614.038513 3585.550049 614.21167 12538.669922 615.229492 1028634.5625 615.2724 16475.630859 615.31073 5706.22998 615.384094 970.969971 615.454712 583.859985 616.02417 1406.550049 616.369507 763.0 616.687012 1580.130005 617.0401 6510.089844 617.389526 3309.27002 617.882812 1753.439941 618.187012 4324.859863 618.313171 1397.390015 623.13092 131.440002 627.172607 21048.419922 630.980591 28632.070312 631.063782 93524.796875 631.107117 211176.15625 631.16687 13173905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007965 PEPMASS=507.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=lactiflorin [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O INCHI=InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1 INCHIAUX=AGRYIZUKIKYUFX-DNITZUGTSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007965 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007965 SCANS=85 77.039902 4417.200195 87.008698 571.289978 89.023903 1884.150024 101.024498 1579.52002 107.050301 4213.540039 113.0243 2495.429932 119.034698 1532.52002 121.029701 117176.148438 121.066101 797.580017 133.065903 4035.870117 134.037506 1369.930054 135.045303 4541.200195 143.034698 1587.22998 147.0448 1367.51001 149.060806 7342.410156 159.045197 21643.429688 162.031998 2295.560059 163.038498 866.330017 165.055603 1440.359985 175.039398 261.25 177.034195 3374.889893 177.055801 246062.34375 177.076004 2747.25 193.049698 507.040009 195.066101 2962.169922 213.054794 762.340027 219.066299 2305.610107 223.061005 344.570007 231.051102 4091.830078 237.076797 1822.97998 249.076294 653.02002 251.071304 1595.959961 253.087296 1186.689941 261.076294 1020.940002 263.071198 822.73999 265.071289 310.369995 267.087402 12554.25 281.082001 14033.650391 283.082489 54342.269531 299.092804 14516.009766 309.097809 1343.97998 321.098297 1218.719971 327.106995 532.969971 331.547791 502.040009 339.079193 9254.719727 339.108704 633483.375 339.137512 10514.740234 341.085114 1509.599976 357.119385 77104.398438 371.113708 9866.040039 403.124115 1583.689941 425.105011 904.47998 429.122498 236.020004 431.135193 6727.97998 443.134888 6150.529785 461.072205 11363.349609 461.104004 37928.769531 461.145294 2048606.125 461.179688 34284.871094 461.21521 4555.189941 461.341888 13829.929688 479.155396 3836.01001 497.121613 27760.019531 507.102997 94229.882812 507.150604 5488982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007966 PEPMASS=599.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=mudanpioside C [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O INCHI=InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 INCHIAUX=HMSMTLNPCAHHGP-HRCYFWENSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007966 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007966 SCANS=86 77.039902 2468.929932 92.026604 1375.829956 93.034698 22165.800781 101.024399 678.98999 107.050003 1221.829956 113.024498 2673.02002 121.029701 43441.558594 121.066002 3959.889893 123.045097 4642.5 125.024696 1126.180054 133.066193 1084.52002 134.037094 1494.160034 135.044998 5686.560059 136.016403 6970.180176 136.051498 1759.400024 137.0056 3901.209961 137.024597 232685.609375 143.034805 545.650024 147.045197 4359.200195 148.052902 8397.709961 149.0242 1406.560059 149.060898 30836.119141 150.031204 728.119995 151.0401 16732.269531 151.076004 534.719971 159.045197 5938.029785 161.045105 1217.77002 163.0401 3622.469971 163.074905 395.149994 164.047394 1795.209961 165.055695 19080.929688 167.071198 6638.75 175.039703 2181.399902 176.047501 3547.560059 177.055695 51404.820312 179.035004 74322.59375 187.039993 353.049988 189.055298 1707.01001 191.034805 6460.029785 191.071396 1191.949951 193.050095 2056.27002 195.065796 3433.699951 201.055496 387.140015 203.0345 430.519989 205.050903 4225.169922 207.065704 753.799988 207.082108 235.399994 209.045502 26262.220703 217.049896 355.959991 219.065308 1660.400024 221.0457 16857.349609 225.091797 2771.370117 227.071198 960.780029 229.086502 1306.199951 231.066299 1075.079956 233.045395 1673.810059 233.081802 298.339996 239.056198 172743.859375 241.087204 1503.76001 245.082199 1569.630005 249.076202 770.530029 253.086594 4673.950195 255.065994 2822.98999 261.076599 597.530029 263.056213 53233.601562 265.071106 7183.319824 267.0513 795.650024 273.075989 818.869995 281.036713 30206.529297 281.066895 1835755.75 281.092499 26211.970703 281.218597 3402.97998 287.091705 2316.040039 291.087708 554.049988 297.076904 8562.589844 299.076691 12480.519531 299.093506 7067.370117 313.071106 4152.600098 315.087189 13174.400391 323.076996 4540.169922 327.086914 616.51001 329.102112 680.150024 339.085907 2926.780029 343.082306 11239.990234 345.096497 1129.369995 349.092712 4509.72998 357.09671 3950.72998 358.101013 711.659973 367.103607 17389.759766 369.098206 1250.319946 371.113098 435.48999 375.108307 6345.759766 385.092896 28923.640625 387.105804 2314.699951 389.123413 7149.129883 391.101715 823.559998 393.118195 1100.130005 399.108704 7295.629883 401.123688 2423.320068 403.10321 34729.359375 403.139313 37850.898438 407.135406 2573.689941 411.108185 15307.160156 413.122894 2729.719971 415.139191 1353.619995 417.118805 20705.960938 422.537506 239.639999 429.083191 20868.269531 429.119202 1396783.875 429.153198 28469.339844 429.189606 5081.339844 431.095795 50266.601562 431.134491 2724839.75 431.168304 42460.691406 431.204895 6006.649902 431.263 1564.400024 431.323608 8002.299805 433.110291 11322.959961 435.128387 6712.129883 441.118988 15399.389648 447.093109 23057.609375 447.129791 1725989.375 447.164703 25530.140625 447.208099 4547.379883 447.321686 677.929993 449.18399 2704.330078 452.153015 627.710022 459.1297 339424.375 459.167603 7303.740234 466.794495 242.130005 477.101898 14124.0 477.140198 956088.1875 477.17691 16370.69043 477.214813 2301.600098 523.160095 1322.099976 533.145691 910.340027 535.159607 1331.130005 538.804321 639.320007 539.068787 138.389999 541.171326 1020.159973 551.114929 18286.130859 551.155884 1080219.625 551.195618 15062.629883 551.237305 4374.379883 563.155212 3846.030029 568.337402 1161.089966 568.39209 539.609985 569.121521 14373.679688 569.166504 1021276.5 569.207703 18524.119141 569.382019 321.609985 573.183105 743.530029 581.122681 21680.939453 581.166626 1575062.375 581.207275 25571.089844 581.254822 6091.859863 581.385376 541.080017 582.241211 5359.950195 584.931213 477.829987 587.268005 1520.089966 587.802185 1534.0 587.914001 1502.900024 599.118591 351282.21875 599.177002 23205154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007967 PEPMASS=525.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=mudanpioside E [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC12CC3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O INCHI=InChI=1S/C24H30O13/c1-21-8-23(31)14-6-24(21,35-19-17(29)16(28)15(27)13(7-25)34-19)22(14,20(36-21)37-23)9-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21?,22+,23?,24+/m1/s1 INCHIAUX=VMBNWSNNKXQGBU-OADYCJQTSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007967 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007967 SCANS=87 61.9883 4891.209961 77.039902 13725.139648 97.065903 740.0 121.012001 5992.0 121.0298 280909.78125 121.045601 3087.169922 139.076508 1425.790039 141.128296 5642.890137 151.076508 2867.379883 159.029907 1150.609985 163.004105 435.429993 167.107895 12279.080078 170.081802 488.390015 171.066498 350.730011 171.102203 908.469971 179.070999 4827.899902 183.066406 3473.030029 185.080307 1661.709961 185.118393 148692.96875 187.098801 931.929993 187.133698 10617.860352 195.066299 17148.0 197.082001 886.690002 199.097595 386.26001 201.112701 2061.629883 203.092194 4072.070068 207.029205 488.0 213.076797 5601.350098 215.091797 1359.780029 227.092407 1595.27002 228.1241 445.209991 230.139801 1356.02002 237.079803 2033.869995 239.059097 11893.679688 251.094894 1172.050049 252.012405 2151.889893 253.106003 4334.200195 255.121704 477.48999 262.076385 771.47998 270.096008 1356.339966 271.115692 1193.640015 273.133392 1086.76001 283.082611 89586.53125 283.11911 2510.159912 288.058105 429.929993 299.056213 22170.25 310.102295 325.0 315.142487 479.309998 317.103302 8631.700195 325.055603 1198.560059 327.10849 42032.441406 331.081909 4621.089844 337.094208 1395.72998 338.972198 329.170013 339.254486 9740.950195 345.154205 1358.800049 355.248108 785.440002 357.119385 80599.523438 361.092896 1153.369995 364.966492 958.559998 366.964508 1065.530029 371.167999 340.220001 375.130188 56698.039062 381.191895 1055.400024 383.171814 594.309998 387.166687 1435.680054 393.224487 1023.380005 425.182892 3402.5 429.176392 648.75 435.126709 1794.530029 435.165802 16134.240234 449.144409 9017.830078 457.114197 2758.330078 461.108704 18148.400391 468.664886 959.669983 468.69339 678.359985 471.186615 750.859985 475.08551 13679.219727 475.124786 917295.75 475.160889 14457.240234 475.191193 3361.120117 475.321991 395.920013 479.11319 47357.949219 479.155914 2304036.25 479.191589 32952.980469 479.23999 5086.22998 479.289001 1231.089966 479.356415 21209.720703 480.234589 2554.129883 482.286407 154.940002 484.1698 529.669983 488.156189 1736.869995 493.135193 78918.421875 494.093597 3164.159912 495.220795 2849.790039 498.159607 2754.320068 505.134705 22523.429688 507.191193 3818.080078 509.164307 12376.629883 515.091797 4184.939941 515.132629 513229.53125 515.194275 6326.759766 516.189697 1911.02002 518.198303 261.440002 523.14563 42022.019531 523.189697 2205.379883 525.112488 84007.023438 525.161316 4371921.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007968 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oxypaeoniflorin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O INCHI=InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3 INCHIAUX=FCHVXNVDFYXLIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007968 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007968 SCANS=88 68.995796 855.369995 112.985199 1872.380005 113.024696 1212.579956 116.928902 2841.23999 121.029297 1648.040039 122.036697 739.330017 123.045303 3753.26001 133.065598 293.410004 134.037094 1598.099976 135.044907 1245.109985 137.004105 5184.25 137.024704 1397856.375 147.0448 803.380005 150.063507 586.77002 151.039993 9952.620117 151.076294 435.040009 161.045502 641.450012 162.032898 549.950012 166.058594 2341.090088 176.047394 2064.52002 178.058807 3021.679932 179.056198 3331.919922 180.037903 539.900024 209.045303 1877.849976 231.026505 325.0 237.077194 961.309998 239.055801 5729.810059 245.081406 306.700012 247.060898 345.130005 253.0867 949.900024 269.082092 5499.109863 283.071594 1529.25 285.075806 377.700012 297.076508 7973.439941 297.901001 474.820007 300.903992 424.119995 303.201111 758.289978 311.11499 270.299988 311.168213 1716.5 314.095398 1401.01001 315.087585 14575.889648 317.095001 1343.939941 325.184204 9381.049805 329.118195 711.659973 335.10321 3434.639893 337.069 608.960022 339.199005 1684.689941 347.124695 1115.530029 355.0784 1260.199951 357.118896 15111.120117 367.102295 872.0 427.032288 363.130005 443.104401 778.219971 449.143188 1016.150024 459.080292 2201.389893 465.026611 2531.98999 465.140289 1705295.375 468.1492 3803.070068 477.140198 276963.09375 484.362305 2610.850098 495.150604 36662428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007969 PEPMASS=525.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=paeoniflorin [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O INCHI=InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3 INCHIAUX=YKRGDOXKVOZESV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007969 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007969 SCANS=89 77.039803 22199.160156 101.024101 1785.199951 113.024498 13859.900391 121.011497 9808.410156 121.029701 462290.75 121.046303 5861.660156 125.0243 529.210022 133.065598 380.160004 139.040207 320.570007 143.035095 2132.530029 147.045105 4720.069824 149.060593 7696.640137 151.039795 9658.490234 161.045502 16876.539062 162.030594 368.690002 163.039703 4522.390137 165.055801 222932.234375 165.074997 1831.609985 167.060303 1189.540039 175.039993 595.789978 176.046402 325.679993 177.055603 38778.789062 179.034805 498.890015 179.070801 1601.109985 183.066299 4104.129883 191.070999 2527.199951 193.0504 3992.22998 195.066193 4284.850098 205.050705 658.619995 207.066299 4114.609863 211.061096 5401.859863 213.076096 1206.900024 215.070999 1736.859985 217.051193 329.440002 221.081894 1625.300049 223.061005 2495.030029 225.076294 912.47998 227.072495 281.980011 231.065598 3167.169922 234.083801 354.25 237.076294 1526.920044 241.087006 1064.670044 249.076202 1851.209961 251.091507 1737.359985 265.071106 1254.869995 267.087311 3700.189941 279.087494 7150.919922 283.082397 53620.578125 285.087006 323.98999 291.086792 1727.089966 297.097504 7226.990234 309.097992 114380.5 314.09729 818.75 327.076508 30914.109375 327.10849 1980782.125 327.136993 35898.558594 327.220215 919.22998 327.272491 2406.810059 339.108398 8894.040039 345.11911 194177.0 345.152893 2932.179932 357.11911 75671.34375 375.129608 89565.0625 421.149292 7474.680176 431.134491 295672.375 431.17041 4902.47998 435.166412 590.200012 440.062012 1240.0 449.047699 30004.589844 449.100586 142282.90625 449.144897 8102124.5 449.17981 104166.726562 449.21759 13377.0 449.276611 5947.299805 449.340912 135217.40625 449.392792 3653.169922 449.467712 5374.430176 449.548004 6869.790039 449.618591 2952.25 449.749908 1569.550049 449.825806 1851.069946 449.897491 1228.160034 449.975708 3660.050049 461.144806 13404.860352 479.117706 32465.779297 479.155487 1782915.5 479.191315 40037.949219 479.227905 10265.05957 479.353912 2217.070068 497.164703 936.47998 507.149994 6104.97998 513.196289 1140.099976 514.080322 466.119995 525.116272 72650.859375 525.160889 4063741.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007970 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=bilobalide [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 INCHIAUX=MOLPUWBMSBJXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007970 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007970 SCANS=90 106.042603 13383.830078 107.049896 10893.339844 109.066101 33063.679688 119.049797 1431.209961 119.0868 15372.450195 135.045105 16381.129883 135.118103 18303.890625 136.052795 26134.570312 147.082001 2494.840088 147.117905 5335.430176 149.097198 1767.810059 157.102493 980.219971 159.081802 424.23999 161.024002 3678.850098 161.097794 732.900024 162.104904 1609.660034 163.075806 59839.148438 163.086395 59654.390625 163.1129 4788235.5 163.193893 5389.240234 163.230896 103331.90625 163.262207 8407.040039 163.309006 16263.929688 163.356003 17689.669922 163.398193 6947.620117 163.476593 3741.72998 164.095306 9470.730469 164.135696 9682.799805 165.092102 11240.030273 165.127304 216096.09375 173.096893 8131.910156 175.112793 66502.476562 176.047501 589.599976 176.115906 3561.399902 178.099701 2384.330078 191.071106 1156.380005 193.100296 11419.629883 193.123398 760679.0625 193.144394 11044.830078 197.009094 2792.209961 207.102798 50184.800781 209.118301 66182.15625 217.087296 675.099976 235.097595 17550.960938 237.088196 5009.990234 237.113403 378870.1875 251.066498 6084.959961 251.092804 479427.90625 263.092407 20045.119141 279.087097 1881.530029 281.102997 18843.460938 307.082214 16393.800781 325.05899 35000.589844 325.092987 2282134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007971 PEPMASS=413.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aeginetic acid 5-O-beta-D-quinovoside [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@]2(CCCC([C@@]2(/C=C/C(=C/C(=O)O)/C)O)(C)C)C)O)O)O INCHI=InChI=1S/C21H34O8/c1-12(11-14(22)23)7-10-21(27)19(3,4)8-6-9-20(21,5)29-18-17(26)16(25)15(24)13(2)28-18/h7,10-11,13,15-18,24-27H,6,8-9H2,1-5H3,(H,22,23)/b10-7+,12-11+/t13-,15-,16+,17-,18+,20-,21-/m1/s1 INCHIAUX=IJMGPKZDOWELNX-ZJSZOSQXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007971 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007971 SCANS=91 59.013401 1095.719971 61.9883 1655.650024 71.013901 488.440002 85.029404 2231.780029 89.024803 1728.349976 101.024498 2700.409912 103.0401 2791.600098 108.021698 4570.080078 109.028999 1026.0 119.035004 2150.379883 122.037598 1123.150024 123.045097 4186.120117 127.040199 1850.349976 145.050201 1344.310059 147.117905 3360.590088 149.060806 2668.610107 149.096695 412.140015 153.092102 14578.389648 163.0392 698.859985 163.061005 2354.679932 163.111893 381.26001 163.148605 311.809998 171.117798 8562.780273 187.1492 109359.226562 189.128296 21572.359375 203.143402 2307.830078 205.159805 45626.230469 207.138702 700.109985 213.128403 1340.73999 215.107803 1547.869995 216.115097 2102.399902 223.170593 14151.200195 231.113602 4453.600098 231.139099 354539.71875 231.162506 6731.899902 249.149704 211789.75 249.174301 4413.109863 267.160187 6015.350098 271.131592 474.799988 289.141815 1834.97998 315.178101 500.140015 331.152405 37540.0 343.152008 1547.099976 343.212402 212.619995 347.117615 274.899994 359.20871 276.309998 393.123199 303.98999 395.207611 888.130005 413.126099 23593.490234 413.178406 95756.1875 413.217804 6064059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007972 PEPMASS=445.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oplodiol 1-O-beta-D-glucoside [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(C)C1=CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C INCHI=InChI=1S/C21H36O7/c1-11(2)12-5-7-20(3)14(9-12)21(4,26)8-6-15(20)28-19-18(25)17(24)16(23)13(10-22)27-19/h5,11,13-19,22-26H,6-10H2,1-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21+/m1/s1 INCHIAUX=HCRQWBBNINIIPL-YNHJZOENSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007972 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007972 SCANS=92 177.0401 3891.850098 223.046097 464.0 255.232407 2665.080078 399.238098 83254.101562 405.21109 830.690002 435.0065 489.380005 445.19931 72850.820312 445.243286 4148443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007973 PEPMASS=369.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=zawadskinolide A [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1[C@@H]2C/C=C(\[C@H](C[C@@H](/C(=C/[C@@H]2OC1=O)/CO)OC(=O)C)O)/C INCHI=InChI=1S/C17H24O6/c1-9-4-5-13-10(2)17(21)23-16(13)6-12(8-18)15(7-14(9)20)22-11(3)19/h4,6,10,13-16,18,20H,5,7-8H2,1-3H3/b9-4-,12-6+/t10?,13-,14-,15-,16-/m0/s1 INCHIAUX=XKDIQABGHTWXMA-IOEUNVDNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007973 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007973 SCANS=93 112.985901 674.780029 263.128387 384.890015 281.139099 1078.160034 323.149414 7837.5 325.129089 2119.929932 359.125793 5027.899902 369.117615 22990.380859 369.154907 1542753.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007974 PEPMASS=369.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=zawadskinolide C [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1[C@@H]2CC[C@]3([C@@H](O3)C[C@@H](/C(=C/[C@@H]2OC1=O)/CO)OC(=O)C)C INCHI=InChI=1S/C17H24O6/c1-9-12-4-5-17(3)15(23-17)7-13(21-10(2)19)11(8-18)6-14(12)22-16(9)20/h6,9,12-15,18H,4-5,7-8H2,1-3H3/b11-6+/t9?,12-,13-,14-,15-,17-/m0/s1 INCHIAUX=OOQGTALDVAAYQA-NLUJDXHUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007974 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007974 SCANS=94 112.985901 674.780029 263.128387 384.890015 281.139099 1078.160034 323.149414 7837.5 325.129089 2119.929932 359.125793 5027.899902 369.117615 22990.380859 369.154907 1542753.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007975 PEPMASS=407.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ginkgolide A [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-VKMVSBOZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007975 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007975 SCANS=95 117.071198 5139.220215 121.029503 439.549988 121.1026 596.969971 123.045403 1364.390015 123.081596 1108.699951 130.043106 299.480011 131.050201 2314.439941 133.065994 2654.169922 135.044495 652.169983 135.082001 4493.27002 137.061005 2724.350098 137.097794 737.5 139.113205 2220.699951 145.066101 1569.180054 149.024704 1603.709961 149.097595 5123.140137 150.064896 508.890015 151.039001 395.869995 151.077301 546.51001 154.078903 263.809998 159.045303 18606.929688 159.082306 612.140015 161.060806 10948.530273 161.133698 1984.670044 163.039597 285.850006 163.076202 1196.380005 164.083801 2111.820068 165.091797 1581.089966 165.128906 1901.810059 167.107697 8049.779785 170.074097 527.76001 171.081802 874.679993 172.051407 583.929993 172.0896 11544.990234 173.060699 1591.170044 173.134705 358.75 174.067093 504.279999 175.1129 7948.129883 176.084 1017.450012 177.018997 1511.22998 177.055496 9005.860352 177.128799 19065.300781 179.071503 2796.840088 179.144104 13577.049805 185.024506 8322.150391 185.060394 2702.77002 187.075394 3653.73999 187.149094 1581.209961 188.046707 1317.550049 188.084 2707.429932 189.054993 2527.77002 189.090805 1421.310059 189.128403 10831.209961 190.099899 4755.339844 191.070908 1760.939941 191.1073 8273.589844 191.144196 9656.450195 193.050797 7022.600098 193.086502 903.460022 195.066498 2532.26001 198.068207 823.76001 199.076202 2123.699951 199.111404 984.97998 200.083893 4031.540039 200.119705 942.099976 201.055496 1201.040039 201.0905 840.820007 201.128403 4258.720215 201.164795 1072.859985 203.035095 38452.621094 203.071304 12904.820312 203.144104 7534.950195 203.179596 691.539978 205.050598 4480.680176 205.086502 1350.599976 205.159607 7702.540039 207.139099 14292.830078 207.1754 22033.589844 211.061005 2438.02002 211.149307 8426.480469 213.054993 2073.290039 213.128601 3005.48999 214.063507 10212.089844 215.107605 3585.419922 216.078506 5051.950195 216.115799 47944.339844 217.122604 34060.679688 217.159897 53562.441406 218.095001 14602.080078 219.066193 1034.390015 219.101898 10953.889648 219.139206 5922.149902 219.1754 7252.399902 223.061096 518.710022 223.133804 2784.070068 227.107407 1508.349976 227.144394 29221.410156 229.123993 6559.870117 229.160202 152917.015625 231.029999 1222.939941 231.176697 3047.629883 232.145401 10138.910156 233.117996 81618.007812 234.158005 5428.910156 235.096893 1342.800049 235.134003 17532.519531 235.170502 103720.976562 239.056396 2239.449951 239.144196 8406.160156 242.129593 1762.119995 243.065002 539.570007 243.103607 1695.650024 244.074493 2717.800049 245.1185 29515.210938 245.154999 240189.109375 247.170502 112463.273438 248.137604 3223.649902 249.149796 14018.919922 251.128296 760.710022 255.139404 31889.050781 257.15509 106849.828125 259.096985 1775.079956 260.105896 170912.21875 260.137512 10792.910156 262.084686 2648.389893 263.165192 67251.390625 271.105713 1741.920044 271.134399 132330.1875 273.110413 2729.98999 273.149902 130940.59375 275.165497 165620.53125 275.193604 4099.02002 277.10611 6578.990234 278.148193 9209.330078 279.12381 2177.350098 279.160614 92365.59375 283.134003 9921.660156 288.101013 7483.359863 289.144806 140663.75 291.160492 111354.5625 295.117188 231.690002 299.128906 21103.609375 301.144989 126609.570312 307.155304 258885.609375 307.185211 5528.600098 315.123993 12018.469727 317.139893 60417.25 319.122803 6702.740234 319.155701 487146.78125 319.186798 11122.419922 327.123596 11022.929688 333.13501 409764.0625 333.1651 9910.900391 335.150299 379211.21875 335.180603 8660.570312 336.116302 1447.349976 345.134705 58938.140625 351.1073 85184.882812 351.145294 5587242.5 351.209198 19953.859375 351.2612 3628.560059 351.318207 77539.046875 351.364014 2082.959961 351.429413 1763.650024 351.447815 481.410004 351.501709 2409.669922 351.563995 701.400024 351.679413 308.350006 352.178894 29874.609375 361.129608 34286.230469 363.107086 4793.310059 363.145386 296888.40625 363.17749 8010.720215 371.111786 1491.099976 379.140411 221592.984375 379.173798 4682.240234 389.12439 34807.71875 395.195587 4621.370117 407.066406 9158.040039 407.097198 33725.828125 407.135101 2201456.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007976 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ginkgolide B [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 INCHIAUX=SQOJOAFXDQDRGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007976 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007976 SCANS=96 69.034698 6179.200195 72.993301 5087.470215 85.029602 4874.899902 97.0298 24288.589844 109.0299 1358.23999 113.008301 3730.379883 113.024902 251229.9375 121.030098 1443.329956 121.0653 1069.699951 122.037201 1352.859985 125.006599 3535.659912 125.024902 225354.984375 137.061096 2905.129883 141.019608 39168.140625 143.035202 9558.389648 145.029694 958.099976 146.037399 3112.580078 147.045197 6317.97998 149.061096 8528.629883 149.097198 3091.149902 151.1129 4363.600098 157.065994 2026.410034 158.073395 2093.040039 163.113297 1883.959961 165.055801 11297.709961 169.014297 2367.360107 171.044998 688.539978 173.060196 1368.859985 174.032501 22736.259766 174.067307 1645.109985 175.039902 22296.800781 175.0755 1413.97998 176.082794 450.850006 177.128403 7468.310059 179.108093 39382.359375 181.123703 10592.040039 184.052994 780.650024 185.060501 4363.27002 186.068405 11613.540039 187.0392 1053.079956 187.113098 1711.76001 187.148697 1108.969971 188.048203 322.679993 189.054993 1734.959961 190.0625 564.5 191.107697 5016.459961 193.123505 11658.370117 195.102997 1303.180054 195.138504 484.070007 197.118607 13735.480469 199.149002 1210.369995 201.055298 1968.800049 203.108002 11350.25 203.143997 2156.47998 204.0784 3839.379883 204.115601 34501.269531 205.122192 16898.070312 205.159698 3759.310059 207.102707 19277.099609 209.045807 36751.820312 209.118393 6807.319824 212.047897 2711.679932 213.128403 1180.73999 215.034393 314.51001 215.144196 43848.46875 217.123505 5790.450195 219.029602 1847.310059 219.102402 1578.300049 219.138901 4971.790039 221.1185 4147.879883 221.153305 700.559998 225.113495 27875.820312 229.122299 516.02002 230.058395 12246.219727 231.103104 90143.726562 231.139099 24775.279297 232.110397 166383.03125 233.1548 53428.101562 235.096802 1171.920044 237.113098 1436.01001 237.149094 407.970001 241.123703 3847.51001 242.093506 229.869995 243.101593 2061.969971 243.139404 124580.09375 244.110306 2384.919922 245.118301 12956.0 247.097107 765.98999 247.134094 26170.839844 249.113602 37233.710938 249.149597 9229.450195 251.091705 682.73999 253.108505 9416.160156 257.118896 5311.149902 259.099091 1416.069946 259.134308 65217.601562 261.118286 7550.120117 261.150085 593110.9375 261.175903 11348.839844 263.129211 36350.320312 265.144012 4471.870117 269.118591 15132.519531 272.104797 2475.719971 275.091705 2237.199951 275.129211 65720.671875 276.100586 15640.299805 277.144714 62845.648438 281.103485 33494.640625 281.139587 633.650024 285.111786 427.799988 287.100891 3753.590088 287.129395 274966.53125 287.156403 6393.290039 291.123901 13629.139648 293.102997 3563.0 293.139587 17407.609375 295.154602 2393.350098 303.124207 16760.140625 305.140015 369025.125 305.167908 9376.980469 307.119293 118882.632812 310.139801 329.470001 311.11499 548.98999 315.123901 4350.310059 321.134796 60175.449219 323.150513 95104.539062 323.181885 2917.389893 325.09259 3048.429932 331.119293 23430.929688 335.114288 13238.040039 339.145294 47193.058594 349.098602 12114.860352 349.129791 931731.875 349.160187 26038.910156 358.889801 8579.400391 358.930603 11147.290039 361.129089 11168.94043 363.10791 6652.680176 365.12439 2486.27002 367.006897 32965.929688 367.050903 73662.03125 367.105896 329828.1875 367.140289 25031886.0 367.20639 49593.058594 367.259003 173327.75 367.317291 584709.0625 367.368195 114508.53125 367.434998 176145.5625 367.5065 165263.875 367.571198 115973.15625 367.622986 61784.699219 367.685913 85994.820312 367.754303 48465.570312 367.821991 13023.820312 367.891388 4935.259766 367.937195 12185.990234 367.963409 3192.419922 368.002899 32828.328125 368.062897 19847.199219 368.084686 58752.429688 368.174408 91174.703125 368.365509 1603.069946 368.429596 12407.410156 368.503906 17268.820312 377.124512 11771.129883 386.343414 1379.540039 395.098785 29616.570312 395.135101 1968122.75 395.166992 49556.449219 395.201813 9367.719727 395.314087 2214.290039 405.119385 64953.570312 414.068695 1397.699951 418.274414 391.420013 423.022705 23657.929688 423.082886 116640.382812 END IONS BEGIN IONS TITLE=CCMSLIB00010007977 PEPMASS=439.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ginkgolide C [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O INCHI=InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1 INCHIAUX=AMOGMTLMADGEOQ-PYLUGNSCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007977 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007977 SCANS=97 69.0345 5318.390137 72.992996 5435.140137 85.029602 2013.660034 97.029701 20947.380859 113.024696 83803.34375 119.050003 433.959991 121.029701 614.23999 122.037498 416.970001 125.024803 171316.234375 129.019608 4219.109863 134.037292 1690.130005 135.044998 2615.919922 136.016098 1882.199951 137.0233 614.090027 137.060699 2947.350098 138.031998 2700.209961 139.0392 1801.829956 140.047394 923.640015 141.019501 56755.300781 141.091507 592.599976 143.035095 7605.25 145.029099 1441.76001 146.037399 1297.530029 147.044998 6773.47998 149.024796 755.23999 149.060699 3003.100098 149.096893 7708.720215 150.032394 706.429993 151.039307 549.72998 151.112595 2123.040039 153.092102 451.859985 156.0578 2826.22998 157.064499 862.840027 158.073593 1692.099976 159.044998 2867.72998 160.0522 1290.219971 161.024704 1564.01001 161.059402 667.98999 162.031799 2131.899902 162.068298 790.049988 163.039597 3847.48999 163.112595 4019.370117 164.047394 2613.139893 165.055496 4509.77002 165.091904 2410.300049 167.107697 4443.009766 169.013504 510.959991 171.044693 383.73999 172.052704 2442.919922 173.024399 3669.709961 173.060699 5942.930176 173.097 1133.300049 174.068298 9503.080078 175.039902 3889.48999 175.075302 3599.030029 175.112396 2090.030029 176.011398 1325.0 176.083405 322.970001 177.055695 9109.459961 177.092194 50917.070312 179.034897 1047.699951 179.107605 7439.27002 181.050903 931.950012 181.0858 448.98999 181.123199 2032.25 183.044205 865.599976 184.052795 5959.959961 185.059097 2329.149902 185.133408 1136.719971 186.105301 300.700012 187.039993 12545.570312 187.077499 426.540009 187.148895 1387.439941 188.047699 26253.080078 189.018494 1144.790039 189.092194 1324.859985 189.128296 2393.540039 190.026993 7680.75 190.062607 1981.400024 191.034698 18647.369141 191.071304 1884.72998 191.107803 41516.070312 191.143997 1210.609985 192.078506 1230.459961 193.0495 1111.880005 193.086807 12479.339844 193.123398 2442.290039 195.1026 48115.410156 197.117706 2531.48999 197.133698 1387.099976 199.039902 389.600006 199.112106 316.470001 200.047607 3680.399902 201.055298 6632.850098 201.091599 2816.0 201.127899 1746.369995 202.063507 43493.75 202.098999 2733.959961 203.034897 2045.119995 203.107498 12058.830078 203.143906 7785.200195 204.042099 1262.5 205.086502 1574.420044 205.123001 1695.640015 205.158905 1372.709961 207.102493 10941.410156 207.138504 3541.810059 209.045593 10673.759766 209.118393 12044.419922 213.111206 1825.290039 213.128204 21336.130859 214.026901 504.519989 215.020096 916.570007 215.070999 1236.060059 215.107407 2437.840088 215.144196 32113.609375 216.042496 1386.77002 216.115295 1141.459961 217.014206 2092.73999 217.050003 1435.829956 217.086395 1668.579956 217.123199 7692.549805 218.058304 2575.879883 219.102493 19764.660156 219.139206 4556.160156 220.074005 13500.120117 221.044495 643.109985 221.117905 5358.390137 221.154205 1798.97998 223.097595 8359.410156 225.113297 7551.220215 226.098801 271.869995 228.042496 6435.680176 229.086807 4439.180176 229.123199 14568.94043 230.056503 1815.650024 230.094803 44959.730469 231.139099 102034.90625 233.081894 470.850006 233.118393 2683.75 233.154205 12001.429688 235.024902 5019.299805 235.096695 1907.640015 235.133606 6495.830078 237.113297 1289.5 241.123398 140403.75 242.092697 1417.449951 243.101898 430.299988 244.109802 1727.51001 245.044693 392.329987 245.118301 12656.169922 246.053406 16118.370117 247.097702 96897.4375 247.133408 25622.960938 249.110992 14349.379883 249.149796 42221.671875 251.092102 1370.849976 251.128693 6470.629883 255.100403 498.519989 257.118408 30438.550781 259.134186 530210.8125 259.158905 11979.900391 260.103485 2294.169922 261.11319 6535.689941 263.092285 544.47998 263.128998 11777.759766 264.063904 3435.120117 265.108093 16921.480469 265.144806 6631.339844 267.162109 592.650024 269.102295 3786.820068 269.118713 2595.169922 273.113098 24472.490234 274.084412 1331.209961 275.128998 72011.273438 276.099609 1982.369995 277.106812 7587.509766 277.144714 393192.15625 277.173492 10458.610352 279.12381 31546.650391 281.139404 52665.238281 285.113312 42272.890625 287.128693 5541.209961 289.106903 205.699997 291.086487 2673.060059 291.123688 29579.070312 292.095398 37588.21875 293.139404 28047.140625 295.155304 22595.320312 297.098206 42725.460938 301.107788 2326.820068 303.095093 4259.649902 303.124115 394439.5625 303.153198 10056.339844 307.118011 5003.740234 309.098206 2599.23999 309.134399 11135.290039 310.069 1854.969971 311.147491 1191.75 313.1073 687.22998 315.123291 669.299988 319.118805 12358.400391 321.105103 11538.360352 321.134705 932632.75 321.163086 24694.119141 321.190094 5451.129883 323.113403 23338.0 327.106689 225.440002 329.103088 617.679993 331.118988 4165.149902 333.134003 1833.27002 335.112213 956.659973 337.129395 62294.851562 339.144806 80353.320312 347.113892 16239.320312 349.129486 4018.179932 351.108307 2790.929932 351.144012 3839.209961 355.139801 34213.230469 365.091614 13134.080078 365.12439 950142.25 365.155304 22442.919922 365.189911 4924.589844 375.108612 2305.550049 377.124298 41039.960938 379.102814 2374.590088 381.118408 1422.619995 383.047791 45570.378906 383.090607 201121.5625 383.134796 13758883.0 383.201294 35169.320312 383.257202 43839.539062 383.315704 274877.125 383.366608 52398.089844 383.436401 82604.0 383.508301 81429.40625 383.573212 44406.839844 383.625 11988.05957 383.691986 36014.640625 383.761597 7437.009766 383.830688 2529.98999 383.903107 3056.47998 383.94809 5221.299805 384.005188 12020.650391 384.023285 12606.769531 384.169891 61707.679688 385.107697 7856.160156 393.11911 10725.360352 395.099792 3041.02002 395.134888 254019.609375 395.167511 5777.209961 411.093811 12180.049805 411.129913 892860.375 411.16391 27062.720703 411.195587 6051.919922 421.114105 16114.769531 437.108002 160.699997 439.03009 21412.570312 439.080688 114166.632812 439.12439 7159862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007978 PEPMASS=301.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=kaurenoic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C)C4)(C)C(=O)O INCHI=InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18+,19+,20+/m0/s1 INCHIAUX=NIKHGUQULKYIGE-SHAPNJEPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007978 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007978 SCANS=98 61.987801 501.149994 100.933998 1410.390015 225.112198 271.570007 253.107101 396.790009 255.2332 1707.150024 301.188812 12373.509766 END IONS BEGIN IONS TITLE=CCMSLIB00010007979 PEPMASS=301.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME="ent-pimara-8-(14),15-dien-19-oic acid" [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CCC2C(=C1)CCC3[C@]2(CCC[C@@]3(C)C(=O)O)C)C=C INCHI=InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15?,16?,18-,19-,20+/m0/s1 INCHIAUX=MHVJRKBZMUDEEV-NKBYQBPKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007979 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007979 SCANS=99 100.9338 3616.459961 159.893402 615.890015 183.011307 469.929993 199.851395 1759.630005 200.858398 1290.650024 212.985901 286.839996 255.232803 2497.830078 292.982391 346.619995 299.258392 726.719971 301.187286 9653.910156 END IONS BEGIN IONS TITLE=CCMSLIB00010007980 PEPMASS=803.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=stevioside [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007980 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007980 SCANS=100 317.212311 7758.779785 461.25351 6756.680176 479.265106 135507.046875 497.274994 384.600006 627.035706 8924.740234 627.152222 8192.919922 629.356079 458.73999 641.057983 12790.759766 641.102112 24612.0 641.139404 46339.609375 641.192322 84306.78125 641.26709 353748.59375 641.318298 23276366.0 641.405029 93311.71875 641.473511 86195.632812 641.552429 493833.5625 641.619385 74732.179688 641.707886 134305.078125 641.802124 142806.25 641.887695 92602.5 641.955505 40172.019531 642.039978 74599.726562 642.131897 49970.109375 642.219788 97048.703125 643.126526 9977.959961 643.368408 50489.828125 643.451294 7136.189941 643.788208 1260.609985 646.330505 4047.26001 803.317688 20139.009766 803.371521 1109660.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007981 PEPMASS=861.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=taxacin [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6 INCHI=InChI=1S/C44H48O15/c1-24-32(59-35(50)19-18-29-14-10-8-11-15-29)21-34(55-25(2)45)43(23-53-40(51)30-16-12-9-13-17-30)36(24)37(56-26(3)46)31-20-33(49)42(7)44(52,41(31,6)22-54-42)39(58-28(5)48)38(43)57-27(4)47/h8-19,31-32,34,36-39,52H,1,20-23H2,2-7H3/b19-18+/t31-,32-,34-,36-,37+,38-,39-,41-,42+,43+,44-/m0/s1 INCHIAUX=QSCIDKJZGZYKSP-KCCIQLONSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007981 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007981 SCANS=101 103.055397 4603.299805 121.029602 6043.799805 147.045303 29503.339844 185.118103 481.359985 284.093597 282.149994 299.128296 280.48999 305.118805 548.280029 323.127808 457.01001 419.17099 7930.359863 421.177185 220.440002 453.170685 4597.259766 485.326813 310.130005 513.191223 1837.540039 535.197693 9788.469727 549.211792 217.179993 567.224121 320.559998 611.225586 361.829987 627.247009 288.519989 629.237305 838.840027 633.236084 853.76001 635.229919 1399.23999 653.23938 524.190002 671.246704 868.840027 683.246216 1541.280029 689.26062 88282.039062 695.249878 1815.189941 713.260986 14073.69043 725.259827 7313.049805 731.271179 7412.049805 741.324219 368.420013 743.271973 1823.569946 755.27063 11377.519531 773.281799 3697.72998 785.285706 263.579987 815.291504 14032.290039 826.190613 131.539993 851.272583 149.029999 END IONS BEGIN IONS TITLE=CCMSLIB00010007982 PEPMASS=898.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=taxol [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-MZXODVADSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007982 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007982 SCANS=102 121.012398 3020.75 121.0298 183943.484375 121.046204 4034.110107 163.076401 594.890015 165.091995 5075.939941 175.076508 357.200012 179.070602 305.769989 189.055695 1640.449951 191.107407 412.540009 203.070801 1366.880005 203.107605 762.809998 211.060593 1730.579956 229.123306 3872.090088 247.133804 9266.160156 253.123398 3380.590088 255.101898 665.080017 255.138596 849.400024 267.140015 338.25 275.128815 3679.969971 276.100586 1649.829956 281.154694 1086.469971 282.122009 233.389999 289.144409 2646.610107 299.128296 4269.209961 301.107605 2437.540039 309.149811 3176.550049 311.164795 1401.180054 319.126587 6832.779785 319.155487 576636.25 319.184387 17216.210938 324.088013 64742.628906 325.144287 10733.320312 327.15979 12025.759766 337.144592 1363.02002 343.15509 16155.150391 355.155212 34728.089844 361.16571 61451.378906 361.203308 1128.449951 373.165985 265365.6875 373.209412 6818.77002 388.1185 1009.01001 403.175995 97105.90625 435.180115 1965.640015 465.191498 23640.660156 481.222198 1766.319946 483.202209 12914.269531 507.200714 799.880005 525.098999 12428.200195 525.163818 92335.382812 525.212524 5344962.5 525.250793 103461.921875 525.29071 23519.339844 525.353577 7503.220215 525.423706 65904.40625 525.480774 1806.22998 525.560486 1158.48999 525.648193 1616.390015 525.722595 716.039978 525.865173 1286.920044 525.94519 1949.160034 526.111328 6867.299805 526.307373 6899.22998 533.171204 4093.75 543.222717 7205.950195 603.244202 1080.199951 610.244812 413.950012 640.255615 1768.880005 670.265381 2974.360107 700.276184 1368.800049 720.278015 480.100006 730.286621 1205.219971 731.290771 548.659973 732.282715 2223.610107 762.291809 11763.799805 775.558289 200.610001 792.24939 10462.459961 792.302673 811480.6875 792.352173 19203.609375 792.400391 7601.850098 808.295776 2539.72998 852.323914 273857.0 890.299316 1826.189941 898.269714 8823.080078 898.329285 607727.125 END IONS BEGIN IONS TITLE=CCMSLIB00010007983 PEPMASS=521.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=taxinine A [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)O)C)OC(=O)C)OC(=O)C INCHI=InChI=1S/C26H36O8/c1-12-18(30)9-10-26(8)21(12)22(32-14(3)27)17-11-19(31)13(2)20(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-18,21-24,30H,1,9-11H2,2-8H3/t17-,18-,21-,22+,23+,24-,26+/m0/s1 INCHIAUX=OQXJKHGIAZCMBX-SOIIJPRYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007983 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007983 SCANS=103 116.928497 1807.900024 337.164215 440.309998 373.165405 215.75 383.352386 204.639999 423.165985 944.960022 433.187988 825.840027 451.196198 352.320007 453.166809 556.619995 465.176788 435.799988 465.212402 2039.140015 478.823608 399.160004 479.190887 376.98999 END IONS BEGIN IONS TITLE=CCMSLIB00010007984 PEPMASS=847.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=taxchinin B [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 INCHI=InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32-,33+,36+,37-,38-,39-,42+,43-,44-/m0/s1 INCHIAUX=CDOYUNMEWKKPNW-VGCGTIBDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007984 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007984 SCANS=104 185.118103 498.790009 283.264709 793.200012 297.243011 1302.640015 321.218597 502.839996 339.253387 416.700012 371.316895 1239.859985 461.325806 1279.810059 501.28299 310.410004 813.334229 1294.390015 817.304382 111.410004 837.289185 123.339996 END IONS BEGIN IONS TITLE=CCMSLIB00010007985 PEPMASS=651.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=acacigenin B [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C/C=C\1/CC(OC1)/C=C(\C)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O INCHI=InChI=1S/C40H60O7/c1-10-24-18-25(46-22-24)17-23(2)33(43)47-32-21-40(34(44)45)27(19-35(32,3)4)26-11-12-29-37(7)15-14-30(41)36(5,6)28(37)13-16-38(29,8)39(26,9)20-31(40)42/h10-11,17,25,27-32,41-42H,12-16,18-22H2,1-9H3,(H,44,45)/b23-17+,24-10-/t25?,27-,28-,29+,30-,31+,32-,37-,38+,39+,40+/m0/s1 INCHIAUX=IXVNNLCMQASQBL-ZNGROYSQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007985 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007985 SCANS=105 137.097198 760.0 181.087097 61851.480469 299.236694 352.100006 353.2836 261.5 391.299988 11513.19043 405.316193 32835.910156 407.332001 125788.273438 425.34201 10165.009766 447.325287 372.399994 457.347687 468.75 463.354889 426.959991 469.332397 22478.410156 473.378601 7004.180176 487.304291 7932.609863 487.342896 666993.875 487.38089 18796.240234 491.387787 915.369995 511.395996 394.690002 517.367126 2213.320068 519.383911 6090.970215 521.363098 15921.589844 571.413086 711.820007 587.410522 118128.632812 607.436401 16674.210938 637.291016 839.159973 637.546326 620.809998 638.691101 158.779999 649.411011 75486.867188 651.375977 73849.382812 651.426819 4120271.25 END IONS BEGIN IONS TITLE=CCMSLIB00010007986 PEPMASS=501.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=acinosolic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O INCHI=InChI=1S/C30H46O6/c1-25(2)20-9-10-29(6)21(27(20,4)16-19(31)22(25)32)8-7-17-18-15-26(3,23(33)34)11-13-30(18,24(35)36)14-12-28(17,29)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20-,21+,22-,26-,27-,28+,29+,30-/m0/s1 INCHIAUX=YEBXSXYDYMUMIW-AVUQCPJMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007986 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007986 SCANS=106 337.217102 1175.079956 392.272705 532.400024 427.248901 4341.080078 440.244812 223.389999 451.284698 10051.889648 457.332306 301355.40625 457.371002 7514.27002 489.865204 1165.699951 490.10141 5251.359863 490.318207 4160.810059 497.290588 243142.8125 497.328888 6121.790039 501.159393 24762.259766 501.219208 33142.449219 501.270203 169689.84375 501.321808 10758474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007987 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aleuritolic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O INCHI=InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1 INCHIAUX=BHHPRAFMEFGOLZ-QVUWEPBXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007987 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007987 SCANS=107 183.011703 301.26001 235.109894 243.839996 279.172913 411.890015 323.199402 269.029999 397.311615 229.610001 411.384491 566.080017 421.308502 4140.060059 439.321899 8237.660156 453.338013 330.410004 455.314209 16163.820312 END IONS BEGIN IONS TITLE=CCMSLIB00010007988 PEPMASS=497.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=aleuritolic acid acetate [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C INCHI=InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1 INCHIAUX=UROPGAQBZGIPQC-VUHMTIHWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007988 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007988 SCANS=108 269.248688 1259.880005 281.247314 324.329987 447.356415 260.850006 459.348297 457.130005 467.44751 223.729996 479.373993 173.130005 END IONS BEGIN IONS TITLE=CCMSLIB00010007990 PEPMASS=517.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=alisol B [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O INCHI=InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 INCHIAUX=GBJKHDVRXAVITG-UNPOXIGHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007990 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007990 SCANS=110 185.118607 1741.369995 199.170807 17487.75 255.233398 3814.0 283.264404 1495.599976 299.260406 885.359985 339.327515 8201.80957 369.299103 886.299988 372.263611 445.279999 374.205688 195.990005 377.283813 5238.720215 387.253601 1369.369995 415.24939 10241.44043 415.322113 1028.540039 422.31189 244.210007 438.305695 358.440002 453.336609 3107.879883 465.301697 5181.169922 491.302399 198.539993 507.325897 3186.330078 513.359314 1409.449951 515.338013 4347.709961 516.30481 1977.97998 517.31427 25922.509766 517.353882 559420.3125 END IONS BEGIN IONS TITLE=CCMSLIB00010007991 PEPMASS=559.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=alisol B 23-acetate [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O INCHI=InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1 INCHIAUX=NLOAQXKIIGTTRE-JSWHPQHOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007991 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007991 SCANS=111 243.196793 20171.269531 269.212189 941.179993 283.264496 645.599976 297.243591 4004.47998 345.265015 2870.939941 389.29071 1613.47998 433.315002 1471.910034 451.320709 515.700012 469.332001 479.149994 487.342499 4119.870117 549.337891 299.190002 END IONS BEGIN IONS TITLE=CCMSLIB00010007992 PEPMASS=527.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=alisol C 23-acetate [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O INCHI=InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1 INCHIAUX=KOOCQNIPRJEMDH-QSKXMHMESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007992 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007992 SCANS=112 59.013699 5003.970215 61.9884 4512.240234 97.065903 439.799988 201.112396 539.950012 263.143707 334.040009 275.14389 467.609985 293.191895 662.900024 294.161896 612.190002 295.170807 4276.629883 307.171387 421.73999 309.185608 412.559998 321.186401 8763.110352 323.200714 1525.199951 325.217712 5357.470215 333.221985 1161.400024 335.201599 1649.380005 337.21759 2643.169922 339.233093 8891.219727 343.20639 1425.920044 345.186188 2181.550049 347.200806 2178.629883 349.217194 2197.649902 351.233307 9195.410156 353.248993 48298.960938 358.227997 447.320007 359.201508 4327.649902 361.21759 89910.476562 364.237793 703.349976 365.248993 4728.47998 367.264404 22168.509766 373.253906 7217.839844 375.233612 7116.709961 376.240295 15757.959961 377.212585 546.950012 377.247314 10829.959961 379.227814 4500.379883 379.264496 74250.796875 381.242004 375.589996 385.215912 769.169983 389.212585 900.359985 389.248688 3033.179932 390.219086 309.23999 391.230103 4477.370117 391.264709 366318.84375 391.297089 7565.410156 393.207397 427.170013 393.242004 1897.459961 401.248596 17649.619141 403.227997 1128.640015 403.262085 1311.300049 405.279205 4547.22998 407.258789 4198.470215 407.294586 5179.77002 409.274902 43681.179688 415.264313 1465.550049 416.271393 3590.590088 418.250397 1331.800049 419.259399 95530.632812 422.280396 375.790009 429.279297 1225.650024 431.295502 73446.617188 433.274597 5048.540039 434.282288 23999.289062 437.269501 5336.149902 449.267487 18180.570312 449.306305 1392909.0 449.342102 38971.25 449.374786 6721.560059 451.28241 21472.460938 465.337494 2466.47998 467.316711 345181.3125 491.316406 456.670013 497.6362 889.23999 498.329803 1267.709961 509.287598 193108.859375 509.327087 11009244.0 509.364899 146245.578125 509.403107 53997.109375 509.465607 14299.230469 509.535614 147971.796875 509.591705 4332.819824 509.670807 3783.530029 509.756592 5270.439941 509.832306 1718.119995 509.971588 2019.939941 510.053406 4101.310059 510.12561 5840.040039 510.213196 9350.25 510.267303 31049.429688 511.849487 164.449997 514.340027 559.349976 527.297913 10772.450195 END IONS BEGIN IONS TITLE=CCMSLIB00010007993 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=alphitolic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O INCHI=InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 INCHIAUX=PFCVZKFJHRCLCC-PGOIBATFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007993 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007993 SCANS=113 116.928902 2200.72998 283.264313 217.360001 392.302002 816.130005 439.32019 205.559998 439.358612 245.110001 443.316589 1481.560059 461.875397 1236.560059 471.240204 19992.980469 471.305786 88369.71875 471.347992 5939786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007994 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=arjunic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C INCHI=InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1 INCHIAUX=XJMYUPJDAFKICJ-YZTGESMESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007994 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007994 SCANS=114 116.928802 2745.969971 251.128601 295.910004 321.219513 624.070007 373.25061 409.589996 373.290497 1172.189941 375.269592 1750.040039 375.305511 574.280029 383.292786 168.820007 387.301605 430.519989 389.321503 1268.02002 391.263611 1559.550049 391.2995 8199.259766 393.27951 9457.549805 393.315704 21556.970703 399.327087 1145.630005 403.300995 527.599976 405.31601 14551.150391 407.294495 2337.959961 407.331604 61408.660156 409.310791 11412.69043 411.250885 492.420013 413.306 1164.900024 423.326996 217103.28125 425.305786 3676.149902 425.342285 427175.21875 427.285187 659.940002 439.321411 5947.160156 441.337189 62200.769531 443.315613 3983.610107 443.351196 12939.219727 451.321106 4100.029785 455.316315 5070.0 457.294495 1143.969971 467.316315 81952.539062 469.294006 9727.780273 469.331909 140832.96875 473.290192 463.619995 485.288513 946.25 487.303009 137378.4375 END IONS BEGIN IONS TITLE=CCMSLIB00010007995 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=arjunolic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C INCHI=InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 INCHIAUX=RWNHLTKFBKYDOJ-DDHMHSPCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007995 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007995 SCANS=115 116.928902 3831.76001 201.906006 221.559998 385.199493 344.380005 407.295288 1549.319946 411.254791 857.280029 439.322388 1936.839966 441.262512 740.890015 485.327698 71304.507812 487.300995 27505.169922 487.343201 1588929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010007996 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=asiatic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007996 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007996 SCANS=116 237.149399 388.089996 308.865814 232.880005 341.031494 472.399994 367.225098 370.570007 441.3367 3503.570068 482.332397 288.720001 487.303986 10982.969727 END IONS BEGIN IONS TITLE=CCMSLIB00010007997 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=azukisapogenol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O INCHI=InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34) INCHIAUX=VVWRIMSHBALFKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007997 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007997 SCANS=117 269.210602 211.449997 311.201111 251.089996 321.219696 1128.349976 460.639191 795.109985 471.30481 46795.199219 471.347198 2873457.5 END IONS BEGIN IONS TITLE=CCMSLIB00010007998 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=betulinic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O INCHI=InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 INCHIAUX=QGJZLNKBHJESQX-FZFNOLFKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007998 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007998 SCANS=118 292.982788 2102.959961 446.177399 667.340027 450.342804 275.970001 455.315186 36187.820312 455.352997 2311542.75 END IONS BEGIN IONS TITLE=CCMSLIB00010007999 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=corosolic acid (2alpha-hydroxyursolic acid) [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=HFGSQOYIOKBQOW-ZSDYHTTISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010007999 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007999 SCANS=119 405.315094 648.419983 407.332001 381.420013 424.3284 551.799988 425.304993 475.920013 425.341705 1114.290039 443.315704 793.669983 460.818207 1786.47998 471.3479 3630900.5 END IONS BEGIN IONS TITLE=CCMSLIB00010008000 PEPMASS=603.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=cucurbitacin B [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O INCHI=InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 INCHIAUX=IXQKXEUSCPEQRD-DKRGWESNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008000 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008000 SCANS=120 116.929001 9837.280273 117.9291 760.179993 147.081406 880.789978 153.056107 1246.01001 163.113602 394.359985 165.0923 4258.129883 167.071793 339.549988 173.097198 1473.290039 179.070999 1416.949951 185.118393 310.309998 187.113098 1070.109985 189.056396 293.380005 189.127808 419.429993 191.070908 430.799988 199.113998 278.149994 201.1138 385.980011 203.070694 1372.380005 204.0793 2899.360107 205.087204 3766.719971 209.154907 885.580017 219.1026 2813.76001 229.087402 384.269989 229.123306 1309.810059 235.098495 217.779999 237.113602 2063.929932 241.123398 1131.119995 253.143005 679.809998 255.103104 498.0 255.232697 349.619995 257.117706 1554.359985 259.170288 1787.839966 271.097412 395.640015 271.134186 3488.909912 273.149689 3952.560059 284.140808 271.429993 285.149109 1545.219971 291.160187 2394.590088 307.170288 2123.100098 309.149292 2000.560059 311.127502 880.309998 313.144989 2498.070068 323.165405 2220.129883 325.181305 6549.950195 327.160004 3234.97998 329.1026 784.330017 329.17569 4232.890137 331.154999 1962.869995 333.132812 254.320007 343.155609 2103.179932 343.191986 11342.599609 344.158997 606.099976 345.205688 2309.459961 351.160095 2498.949951 366.143402 571.73999 367.153412 2430.689941 371.149292 4001.399902 371.186401 17338.019531 371.221405 3344.399902 373.165405 3494.139893 375.145508 1223.060059 375.18161 2479.5 385.202209 15834.05957 386.169189 300.309998 387.2164 4724.680176 389.156494 1994.25 389.197601 64901.839844 395.148193 1071.689941 401.272614 1361.280029 402.234985 682.98999 403.17569 1208.680054 405.192413 405.890015 409.201508 2079.060059 410.1698 526.950012 411.217896 37023.628906 411.25351 2643.409912 413.160889 2535.73999 415.174713 2065.070068 415.212708 11229.209961 417.191986 2379.310059 421.202087 1272.050049 423.216797 2001.22998 425.159302 500.25 427.121094 839.669983 427.1745 2193.820068 431.208008 2856.97998 435.252808 4878.149902 435.292511 521.140015 439.176208 8615.209961 445.183105 1419.530029 445.223511 7145.279785 448.223389 871.289978 449.194305 1799.439941 449.2341 887.280029 451.211914 1319.079956 454.231506 1009.77002 455.205994 3439.570068 456.246704 452.820007 459.200806 1069.140015 459.239014 1978.589966 462.232391 284.089996 463.248291 9779.969727 464.220612 14086.570312 465.191193 887.51001 467.207001 1492.0 471.238098 3917.070068 473.218506 1336.23999 475.23349 2846.090088 477.224792 2606.350098 477.264008 1114.619995 479.243195 24168.070312 480.283813 1902.23999 481.22171 5759.100098 481.259796 162478.3125 489.248596 943.710022 489.279907 206.0 497.210602 1947.869995 497.253296 56943.359375 501.285309 31244.820312 507.238495 4934.600098 509.214813 3453.080078 510.2901 893.830017 511.199799 959.929993 517.243591 4979.490234 517.279602 11265.69043 523.376526 3321.820068 524.238586 699.900024 525.166321 830.320007 525.24939 25498.820312 525.284729 8334.69043 525.35498 757.700012 527.224487 7624.029785 527.265381 292216.1875 527.30249 18238.0 529.20813 1594.339966 531.221313 2573.669922 531.257812 6654.759766 539.265076 12971.429688 539.343201 1046.27002 540.30011 3207.77002 548.291809 259.709991 557.276001 116602.632812 565.185608 714.809998 565.237 987.039978 569.237 10619.530273 570.309387 965.070007 571.215515 3412.429932 571.29071 109543.507812 579.243225 175.380005 579.316406 3595.169922 587.243713 32175.240234 587.286621 1452788.875 587.327209 40267.761719 587.377502 9101.269531 587.440308 2141.48999 587.506775 985.919983 588.370178 4184.640137 592.320312 9790.360352 599.249084 9148.889648 600.31842 17041.0 600.371399 935.77002 601.260071 12273.849609 602.26532 1956.170044 END IONS BEGIN IONS TITLE=CCMSLIB00010008001 PEPMASS=531.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME="7,8-didehydrocimigenol" [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O INCHI=InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1 INCHIAUX=VFWGQUZLHBLDFF-OSIIPQMASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008001 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008001 SCANS=121 485.327087 664.23999 521.301392 353.160004 523.289185 486.690002 527.299683 1990.48999 531.28772 9688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00010008002 PEPMASS=559.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME="23,24-dihydroisocucurbitacin B" [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O INCHI=InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19,21-22,25-26,35,38-39H,11-16H2,1-9H3 INCHIAUX=BCSNGCDMERUCFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008002 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008002 SCANS=122 59.013599 2566.5 135.081604 1251.439941 137.097 2031.0 139.076294 505.190002 147.0811 6076.390137 155.107407 2210.169922 165.091904 184596.796875 179.1073 4316.209961 191.143707 1190.969971 205.122894 5116.049805 233.154404 14209.280273 247.133408 17957.919922 275.165009 6875.029785 276.167603 489.160004 301.180695 84672.203125 308.176392 659.190002 313.21579 299.0 325.180695 25704.880859 341.211914 135474.78125 343.191101 51202.628906 344.194 9373.179688 345.197815 990.349976 349.219208 307.779999 351.195496 3410.429932 352.169586 727.969971 357.206604 55990.800781 367.191406 7256.790039 369.20639 23010.150391 370.210388 4097.189941 381.170197 2332.219971 383.222107 19845.470703 383.22229 31042.359375 385.237793 73753.226562 401.233185 22746.890625 405.23761 275.429993 411.217194 17898.320312 412.224701 207098.109375 421.237213 4321.200195 430.234497 16702.650391 430.234985 14513.019531 437.269196 8322.650391 438.27301 2325.610107 439.284607 90823.007812 447.238892 55369.148438 457.295197 19302.800781 463.284698 20134.050781 465.263702 23789.929688 481.295013 2641746.5 481.330811 33528.289062 481.367004 4909.680176 481.430298 947.359985 481.495392 2784.340088 482.070892 685.159973 484.304199 12148.0 499.305511 1557106.75 499.342407 20345.410156 500.346893 2860.860107 517.315796 27046.919922 519.320312 729.950012 523.305908 7167.959961 541.316101 873344.875 541.355713 12925.44043 559.20697 27948.539062 559.286621 235988.578125 559.326416 9733132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010008003 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=echinocystic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O INCHI=InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 INCHIAUX=YKOPWPOFWMYZJZ-PRIAQAIDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008003 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008003 SCANS=123 187.1492 6853.209961 189.129196 836.169983 191.142899 447.049988 217.159302 1115.780029 219.175507 4590.52002 221.191498 6261.069824 279.173096 4697.569824 321.220215 2651.629883 349.289886 1128.449951 351.305786 330.200012 355.263489 700.809998 357.280212 429.420013 369.203094 285.5 373.252991 2705.290039 375.268799 5830.430176 377.284912 7862.330078 389.285095 10699.139648 391.264099 5397.669922 391.300812 104682.078125 393.27829 3545.159912 393.316193 121852.351562 403.300415 2077.429932 405.279694 3657.169922 405.316498 122280.703125 407.2948 16908.820312 407.332092 613041.75 407.364594 7131.879883 409.310608 43340.671875 409.347687 1254169.625 409.38031 12182.129883 409.532806 862.219971 411.252502 2000.829956 411.324188 11587.379883 419.259705 275.290009 419.2966 772.349976 423.288513 2403.810059 423.326904 38226.640625 425.305206 3675.300049 425.342102 11502.570312 427.319794 6398.859863 427.358398 99987.710938 439.283691 2378.580078 439.32251 5507.629883 441.337494 24780.640625 441.374786 1936.790039 465.264099 162.539993 469.291412 34426.710938 469.332611 1538397.875 469.367798 20926.519531 469.401794 2934.129883 469.465088 588.969971 469.530396 3409.26001 471.308411 74659.546875 471.347687 2254617.25 END IONS BEGIN IONS TITLE=CCMSLIB00010008004 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=euscaphic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O INCHI=InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=OXVUXGFZHDKYLS-QUFHAEKXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008004 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008004 SCANS=124 61.988201 487.209991 194.083298 458.600006 201.905197 1150.77002 339.26889 1107.930054 367.226013 365.920013 369.27829 312.369995 371.2948 997.950012 377.283813 3328.409912 377.320587 2915.320068 383.295898 885.549988 393.277405 1108.709961 393.316406 25878.550781 395.295197 1645.050049 405.316406 13531.870117 407.331085 4819.799805 410.316498 218.660004 411.289886 269.970001 411.326508 1920.060059 423.326813 10893.950195 425.303986 2454.48999 425.342285 17213.189453 427.321411 5005.72998 429.301697 6075.899902 439.320587 2859.870117 440.287811 571.169983 443.351715 10722.599609 456.280396 279.100006 457.295105 1573.76001 459.313812 188.330002 465.300201 2514.379883 469.332703 112371.382812 471.309296 5777.379883 483.31189 27110.990234 487.303589 26488.380859 487.342987 1353095.25 END IONS BEGIN IONS TITLE=CCMSLIB00010008005 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=hederagenin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O INCHI=InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 INCHIAUX=PGOYMURMZNDHNS-MYPRUECHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008005 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008005 SCANS=125 281.247406 404.109985 309.182587 505.269989 321.21991 11572.179688 409.346313 1593.26001 441.260712 455.980011 463.355499 244.300003 467.313995 951.929993 471.306793 28690.189453 471.347107 1571203.125 END IONS BEGIN IONS TITLE=CCMSLIB00010008006 PEPMASS=513.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=glabrolide [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O INCHI=InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 INCHIAUX=SSHDNSCEQSPWIM-FVTWEACWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008006 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008006 SCANS=126 61.987999 584.320007 467.315308 6273.890137 503.292908 2283.810059 513.28009 16948.470703 513.321289 959694.1875 END IONS BEGIN IONS TITLE=CCMSLIB00010008007 PEPMASS=469.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=glycyrrhetic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008007 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008007 SCANS=127 353.248199 1278.589966 355.263885 23389.050781 393.242889 4802.450195 395.293793 1088.130005 408.266388 32113.769531 409.310303 8090.25 423.287109 3488.949951 423.326111 48196.25 425.304901 11055.580078 425.341888 780783.9375 425.375305 12343.040039 425.529388 512.349976 439.321289 298404.96875 439.35791 4122.240234 441.26181 704.289978 458.741699 1455.310059 459.041992 2253.550049 469.182312 12795.530273 469.226196 29930.839844 469.28421 123172.710938 469.331512 6387449.5 END IONS BEGIN IONS TITLE=CCMSLIB00010008008 PEPMASS=485.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=gypsogenic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O INCHI=InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 INCHIAUX=PAIBKVQNJKUVCE-JUENUIDLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008008 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008008 SCANS=128 361.289215 1690.699951 363.2677 167.279999 375.268311 374.779999 377.284302 7225.919922 387.268585 261.859985 389.28479 5848.209961 391.298187 9957.44043 393.276794 1077.030029 393.316498 22292.589844 403.298798 169.720001 405.2789 2168.149902 405.316315 80801.023438 407.293915 2556.120117 423.28949 3732.679932 423.326385 13833.55957 435.289093 1112.819946 437.306213 30769.910156 439.285004 783.650024 439.321198 22824.699219 465.300995 37113.0 465.337189 2262.159912 467.277802 1021.25 472.348297 1023.039978 483.270905 49231.019531 483.311707 2588565.25 483.346802 35890.558594 483.386902 8441.080078 END IONS BEGIN IONS TITLE=CCMSLIB00010008009 PEPMASS=517.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=jaligonic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O INCHI=InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20+,21+,22-,25-,26-,27-,28+,29+,30-/m0/s1 INCHIAUX=OWODMVTTWPVWQA-COFJZONBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008009 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008009 SCANS=129 61.987999 1502.900024 377.283508 1032.290039 395.295288 870.400024 405.279999 706.200012 407.295105 563.929993 409.27301 834.400024 428.289703 296.220001 439.2854 2147.879883 452.29129 162.369995 471.311798 30818.929688 473.288208 5996.439941 473.327515 364495.21875 473.364014 6379.060059 504.991089 224.429993 505.465088 1319.300049 517.114075 19567.960938 517.141113 21039.099609 517.206299 101402.28125 517.317322 17280002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010008011 PEPMASS=469.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=liquiritic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-IDZWEYSVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008011 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008011 SCANS=131 284.222809 1995.349976 325.216705 403.589996 328.249695 567.200012 353.248199 1885.839966 355.264496 41946.5 409.311096 7062.399902 411.31781 320.589996 425.279388 5088.540039 425.306488 20783.199219 425.34259 1270859.875 425.376007 25824.070312 425.410889 2585.72998 425.529297 1511.040039 437.303589 2349.449951 439.320892 1180.349976 458.785889 3302.600098 460.240601 256.459991 469.154205 12069.94043 469.21991 29645.650391 469.286896 165744.890625 469.332092 8478502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010008012 PEPMASS=485.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=melilotigenin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5=O)(C)C(=O)O)C)C)C)(C)CO)O INCHI=InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35) INCHIAUX=MVTZJCYINFKILV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008012 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008012 SCANS=132 104.1166 410.0 217.159302 1197.079956 297.222107 525.450012 317.247711 2307.080078 337.254089 12517.570312 356.235291 871.190002 357.279205 4814.540039 361.253693 4196.859863 375.305511 7825.490234 377.284698 16657.380859 383.259308 1205.97998 385.274597 8694.339844 393.312805 902.710022 403.300507 12456.290039 406.282196 1006.549988 407.294891 1133.310059 410.281708 6436.930176 413.305786 2580.73999 423.326904 27640.919922 425.306213 157687.09375 441.337402 337403.1875 441.372101 6548.870117 442.390106 2077.51001 474.216492 2126.889893 474.614807 10721.400391 485.147003 27599.910156 485.279694 394088.59375 485.327087 25182942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010008013 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=mesembryanthemoidigenic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]1(CC[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]2C1)C)C(=O)O)CO INCHI=InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26+,27-,28+,29+,30-/m0/s1 INCHIAUX=CZWBKSDPBWNHGO-DPJNYECVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008013 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008013 SCANS=133 339.196198 306.549988 355.30069 557.659973 357.27951 795.25 374.245392 798.539978 375.232391 1532.540039 381.277405 255.729996 389.284607 1652.170044 391.263214 1434.079956 393.314392 1658.439941 405.279114 4079.100098 407.294891 4157.279785 409.310608 19647.400391 423.288391 1289.670044 423.326599 33116.308594 425.304901 24254.289062 425.34201 1365469.375 425.375305 21357.529297 425.530487 7484.089844 439.321503 13363.870117 457.332001 83940.742188 469.331787 40381.71875 471.248901 18478.720703 471.297485 82171.84375 END IONS BEGIN IONS TITLE=CCMSLIB00010008014 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oleanolic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008014 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008014 SCANS=134 285.991089 413.290009 407.331787 1918.969971 409.345001 841.400024 449.978302 601.75 455.312286 20682.660156 455.352814 1217502.25 END IONS BEGIN IONS TITLE=CCMSLIB00010008015 PEPMASS=497.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=oleanolic acid acetate [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)C INCHI=InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22?,23?,24?,25-,29+,30-,31-,32+/m1/s1 INCHIAUX=RIXNFYQZWDGQAE-JMGFFJFSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008015 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008015 SCANS=135 255.232407 409.100006 391.296692 1466.349976 429.335297 255.490005 437.341888 815.77002 447.347412 6149.640137 497.318207 4529.060059 497.36261 560736.5625 END IONS BEGIN IONS TITLE=CCMSLIB00010008016 PEPMASS=515.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=phytolaccagenic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC INCHI=InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 INCHIAUX=YAGYBNOEVSEGSL-HGDAMUQJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008016 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008016 SCANS=136 377.248993 784.179993 377.282898 873.669983 389.283508 684.98999 405.279297 1901.23999 425.269714 19103.25 435.252808 326.329987 437.305908 9626.389648 450.3078 417.799988 452.286285 464.429993 473.290314 521.950012 483.268799 1124.469971 483.311798 61343.199219 497.251801 1000.820007 499.266815 903.640015 499.304993 12353.299805 501.284485 2682.97998 503.488312 436.640015 503.799408 2555.100098 504.989014 1229.150024 505.315796 778.950012 509.253815 1719.280029 513.284485 3028.820068 515.291321 133828.875 515.337585 7357466.5 END IONS BEGIN IONS TITLE=CCMSLIB00010008017 PEPMASS=531.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=phytolaccagenin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC INCHI=InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 INCHIAUX=CYJWWQALTIKOAG-FLORRLIPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008017 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008017 SCANS=137 209.154999 486.98999 377.245605 277.640015 405.279785 2184.870117 407.295288 2306.050049 415.264099 1037.930054 423.289703 3977.379883 425.269409 826.340027 427.28479 4845.160156 435.289886 2956.719971 437.303894 3598.540039 447.289307 169.619995 453.300293 10573.900391 465.300507 818.099976 485.326904 5306.899902 499.305695 7574.589844 519.931702 1001.219971 521.661926 346.399994 529.316528 105695.40625 531.186401 21694.460938 531.222412 41819.410156 531.283386 217067.90625 531.33197 12647257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010008018 PEPMASS=519.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=platycodigenin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O)O)C INCHI=InChI=1S/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19-,20+,21+,22+,23-,26+,27+,28+,30+/m0/s1 INCHIAUX=APTNOIWSCDBIAS-PCHRGASXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008018 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008018 SCANS=138 61.988602 1153.719971 116.928497 6144.609863 217.159897 1118.719971 239.180405 496.140015 255.232498 572.599976 257.191498 1405.680054 265.158203 550.099976 279.173309 6362.640137 309.183197 1145.699951 309.221313 279.540009 311.222595 479.100006 321.219788 8049.879883 325.178009 453.320007 325.253601 1391.160034 345.257904 974.630005 349.252594 1702.910034 361.254089 2854.360107 363.269287 3955.389893 371.236694 657.73999 371.273499 1158.810059 373.254395 7231.100098 376.236603 238.100006 379.263611 2881.97998 379.30011 5118.549805 387.254211 5668.600098 389.285095 14565.030273 391.226288 903.77002 391.263214 32783.75 391.297699 7831.240234 393.278595 12490.5 395.21701 564.47998 395.295105 20168.449219 399.251709 510.679993 407.257202 5331.649902 407.29541 132379.28125 407.334991 2812.459961 411.289795 3202.399902 423.218597 1534.72998 423.252808 3535.780029 423.290314 38178.21875 425.230804 2441.679932 425.26651 4471.069824 425.305908 68906.007812 430.267395 421.329987 435.288513 845.97998 437.305206 4067.379883 441.261688 5407.290039 443.315887 15637.919922 445.258514 796.919983 447.310303 210.860001 453.298401 18030.630859 455.241608 2169.550049 457.258911 2241.280029 457.295013 6410.209961 462.7854 389.459991 471.274811 4636.859863 472.236786 397.269989 473.288605 14628.650391 473.327209 717120.25 473.361786 16088.830078 473.394104 3595.639893 485.252289 1489.060059 487.304993 11748.070312 498.256409 211.850006 499.267487 3072.449951 499.306 105883.992188 509.303406 1772.150024 510.364899 325.350006 511.301208 710.22998 519.294617 2717.290039 519.332581 273224.9375 END IONS BEGIN IONS TITLE=CCMSLIB00010008019 PEPMASS=515.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pokeberrygenin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC INCHI=InChI=1S/C31H48O6/c1-26(2)21-10-11-30(6)22(28(21,4)17-20(32)23(26)33)9-8-18-19-16-27(3,25(36)37-7)12-14-31(19,24(34)35)15-13-29(18,30)5/h8,19-23,32-33H,9-17H2,1-7H3,(H,34,35)/t19-,20+,21?,22-,23+,27-,28+,29-,30-,31+/m1/s1 INCHIAUX=XINANDRKNJRDBH-KSJJSBHMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008019 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008019 SCANS=139 78.9589 446.380005 116.928902 980.75 209.094604 305.540009 265.157104 262.029999 269.212891 6934.899902 279.173706 3581.51001 283.228912 615.340027 283.265991 292.619995 293.184387 1611.619995 295.228302 1787.630005 309.182312 694.75 321.220093 7307.100098 323.199188 1404.02002 353.209106 698.73999 369.205414 418.850006 381.243011 223.210007 385.257599 304.640015 391.263885 3033.419922 391.299194 4436.97998 393.278687 1772.72998 395.258301 485.790009 395.294312 357.700012 397.237305 529.409973 405.280792 2790.850098 409.312012 2422.889893 411.252594 925.559998 411.290497 6388.220215 421.309814 1986.540039 423.292908 898.23999 425.266602 337.179993 425.309509 173.059998 433.274597 1083.900024 435.325287 3614.600098 439.321808 9427.070312 441.264008 954.76001 449.270294 744.469971 451.322601 611.159973 453.264496 684.109985 453.300293 3995.939941 455.278992 1367.02002 455.316895 1741.880005 457.256805 411.440002 457.294891 666.070007 460.338806 587.47998 461.376007 626.210022 463.354492 197.389999 465.264099 339.690002 465.3349 1673.25 467.279694 964.02002 469.259308 353.049988 469.294006 1923.040039 469.332001 13129.929688 471.276093 490.01001 471.31131 492.609985 473.290894 681.01001 473.326996 915.47998 479.2789 561.059998 479.351715 3040.23999 481.330688 4348.200195 483.273895 862.5 483.311188 6315.790039 485.29071 8050.0 485.327087 4369.209961 495.273804 493.829987 497.254089 473.390015 497.290894 5579.919922 497.325897 3381.169922 505.401306 1001.309998 505.712006 245.360001 507.381012 143.210007 509.289703 400.040009 509.360596 607.780029 511.266907 720.679993 511.307007 27451.529297 515.285522 114915.609375 515.338013 6108081.5 END IONS BEGIN IONS TITLE=CCMSLIB00010008020 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pomolic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON 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@]1(C)O)C)C(=O)O INCHI=InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=ZZTYPLSBNNGEIS-OPAXANQDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008020 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008020 SCANS=140 235.109207 563.419983 289.217194 695.429993 367.226593 631.340027 377.282593 3126.419922 391.297699 7517.790039 393.27771 2098.360107 405.313904 1349.329956 407.294708 1130.23999 407.33139 4275.080078 409.272308 12744.589844 409.309113 2070.129883 411.252289 1050.209961 411.326599 5450.319824 421.308502 2435.76001 423.326691 63037.25 427.357788 7533.790039 435.324402 5213.700195 453.296997 8880.400391 453.337006 174603.53125 454.299988 1605.680054 469.294708 3489.620117 469.332214 247871.21875 469.370605 4218.060059 471.309204 27708.869141 471.347595 1204490.875 END IONS BEGIN IONS TITLE=CCMSLIB00010008021 PEPMASS=469.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=pomonic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1(C)O)C)C(=O)O INCHI=InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33) INCHIAUX=KQTSQSVDAUIWJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008021 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008021 SCANS=141 244.170807 5029.459961 245.191605 807.059998 269.045593 28604.529297 271.059998 12592.969727 272.201599 7235.839844 297.243591 2035.02002 311.220001 574.059998 316.191803 919.419983 323.19931 1594.369995 339.268799 765.140015 348.218109 12409.900391 353.284607 324.869995 365.245605 1500.959961 367.224792 1214.76001 375.268188 1661.150024 377.28299 11969.269531 390.287506 190.009995 393.277191 2851.0 403.168488 3610.399902 403.30191 318.209991 405.279205 674.059998 405.315704 16411.369141 407.292999 2919.310059 407.331512 85730.046875 409.310699 17102.199219 421.310394 32474.970703 425.341705 17562.710938 433.237 448.890015 435.19281 636.659973 436.327789 2328.070068 437.303497 8565.370117 439.319794 2866.889893 441.30011 548.960022 447.360809 796.950012 449.303314 757.650024 451.321503 381600.625 451.358093 4354.72998 453.297211 2596.77002 455.275299 1127.790039 455.316101 20137.580078 458.590088 304.209991 465.333801 6623.410156 467.27829 2096.600098 467.316193 87311.546875 467.355499 2004.339966 469.290894 63145.648438 469.331909 3462783.75 END IONS BEGIN IONS TITLE=CCMSLIB00010008022 PEPMASS=485.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=quillaic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O INCHI=InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 INCHIAUX=MQUFAARYGOUYEV-UAWZMHPWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008022 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008022 SCANS=142 322.227997 1019.169983 337.253693 8644.269531 343.2435 450.850006 361.289703 7791.930176 387.268799 2209.929932 387.304596 522.960022 389.285004 45386.71875 405.316315 580427.875 405.350098 10851.490234 423.326813 47913.871094 439.321289 72598.65625 467.316101 4011.909912 475.428986 628.549988 485.326813 7633925.5 END IONS BEGIN IONS TITLE=CCMSLIB00010008023 PEPMASS=499.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=serjanic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]1(CC[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]2C1)C)C(=O)O)C(=O)OC INCHI=InChI=1S/C31H48O5/c1-26(2)21-10-13-30(6)22(28(21,4)12-11-23(26)32)9-8-19-20-18-27(3,25(35)36-7)14-16-31(20,24(33)34)17-15-29(19,30)5/h8,20-23,32H,9-18H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27-,28-,29+,30+,31-/m0/s1 INCHIAUX=BZXSGMYHHGCPEN-RUUKHNDOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008023 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008023 SCANS=143 323.198486 1916.880005 353.285797 188.119995 393.279694 6137.169922 393.314301 2857.110107 395.295502 10204.570312 407.2948 393.089996 409.272888 1149.640015 420.297485 339.48999 421.310394 22212.039062 423.326111 10464.589844 439.320709 813.690002 441.338196 221.160004 451.321594 5811.790039 453.336487 3996.570068 499.232605 16546.240234 499.296204 99612.476562 499.342712 6443400.5 END IONS BEGIN IONS TITLE=CCMSLIB00010008025 PEPMASS=501.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=soyasapogenol E [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O INCHI=InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 INCHIAUX=FNRBOAGVUNHDIL-LMZUXBMISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008025 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008025 SCANS=145 209.094406 1380.25 225.186096 245.830002 243.196304 15908.55957 257.212311 1807.069946 295.227295 282.589996 297.243011 1873.219971 301.216003 263.190002 321.219391 1538.699951 328.174011 375.859985 367.225098 503.609985 389.289307 2100.050049 433.316101 1621.599976 433.344208 652.669983 439.357391 1308.75 483.346588 2430.169922 493.325592 167.949997 497.322388 675.460022 499.3414 611.929993 END IONS BEGIN IONS TITLE=CCMSLIB00010008026 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=tormentic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O INCHI=InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 INCHIAUX=OXVUXGFZHDKYLS-BLIWDXROSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008026 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008026 SCANS=146 99.926102 1059.459961 116.928596 1327.829956 309.171295 342.079987 337.253113 647.789978 341.248291 366.059998 371.295593 4430.279785 374.24411 702.940002 385.3125 216.369995 389.283112 357.380005 391.300415 2305.399902 405.316711 42950.351562 409.275208 1165.390015 425.305298 4438.709961 425.342804 62769.570312 427.247406 625.690002 427.321808 28363.019531 429.228088 222.279999 429.265289 3406.850098 435.29071 289.329987 435.325195 648.830017 439.246002 642.690002 439.321686 10572.349609 441.299805 10925.19043 443.352386 23687.539062 447.134705 550.809998 453.300995 1505.170044 459.27179 945.950012 459.311493 41499.011719 465.299286 368.149994 469.258606 3451.030029 469.294312 5601.600098 469.332703 366508.6875 469.379089 6784.379883 476.36441 1593.560059 477.52951 957.539978 483.273895 1261.290039 483.31131 19756.449219 487.247101 16847.580078 487.297791 84459.0 487.342987 5006610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010008027 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ursolic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON 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=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008027 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008027 SCANS=147 312.253906 607.039978 407.330505 2095.879883 409.345795 489.649994 455.312805 27890.550781 455.3526 1727148.125 END IONS BEGIN IONS TITLE=CCMSLIB00010008028 PEPMASS=543.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=ursolic acid acetate [M+HCOOH-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O INCHI=InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23?,24-,25+,26+,29+,30-,31-,32+/m1/s1 INCHIAUX=PHFUCJXOLZAQNH-ISPSOPIZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008028 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008028 SCANS=148 116.928596 2166.550049 191.143906 2043.920044 221.154602 21167.410156 237.149796 1155.040039 251.164398 5073.080078 265.180206 573.5 293.175903 1064.609985 387.304199 172.759995 391.298492 7948.129883 409.308197 1065.040039 409.347412 7594.290039 411.289886 9901.910156 426.344604 635.330017 427.321106 1059.119995 435.32431 6187.709961 449.340912 5172.930176 451.357788 38224.441406 453.335693 6763.419922 457.329407 504.679993 461.374908 1445.48999 479.350098 4872.580078 481.330292 1989.680054 493.330292 462.149994 495.308014 1642.630005 495.3479 195036.03125 495.384308 4363.77002 499.303711 1085.140015 501.320709 11718.75 501.356506 7884.669922 506.40451 411.75 509.325195 1976.180054 513.315613 7110.97998 519.331177 8283.669922 523.37738 8132.930176 527.377319 6701.759766 528.340881 66472.109375 529.312317 31147.779297 530.897827 157.25 531.358582 15157.030273 532.331116 1985.939941 533.309204 1675.930054 541.316895 259.429993 541.348999 385.540009 543.176392 3157.189941 543.321899 42955.398438 543.368591 2230372.75 END IONS BEGIN IONS TITLE=CCMSLIB00010008029 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=23-hydroxyursolic acid [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON 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]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O INCHI=InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=NZCULBURCGAPSF-PQWKYGPVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008029 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008029 SCANS=149 437.303802 725.719971 439.321289 153003.75 439.354889 3310.0 469.292694 1892.050049 469.331909 158008.1875 469.368988 4012.48999 471.3078 18041.449219 471.34729 1075645.25 END IONS BEGIN IONS TITLE=CCMSLIB00010008030 PEPMASS=483.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=evodol [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C(=C6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C INCHI=InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1 INCHIAUX=SNGHLUWTFLYPMT-JPRNBFAHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008030 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008030 SCANS=150 81.034698 872.820007 87.009003 753.090027 121.066902 543.98999 133.066101 1905.699951 133.066299 1384.040039 135.045593 15465.209961 135.082001 4188.899902 149.060699 1422.439941 157.065994 1720.76001 159.081604 4261.759766 161.039902 2425.120117 161.061295 301954.15625 161.080795 6042.040039 163.040298 23587.130859 163.076294 8646.75 169.102097 584.25 171.081604 3240.540039 172.053299 447.450012 173.097107 6303.490234 174.067398 690.98999 175.0401 589.48999 183.082108 1574.22998 185.096893 4069.47998 188.082397 434.359985 196.089294 2617.909912 197.060394 863.169983 197.097305 6062.569824 198.068497 1375.310059 198.068497 1375.310059 198.101898 689.059998 199.076401 2742.679932 199.076508 2311.860107 200.082901 633.359985 202.097 833.150024 209.097198 2424.5 209.134399 1151.47998 210.103302 841.960022 211.113098 8734.580078 211.149796 1386.25 212.083496 1563.189941 213.091995 4278.359863 214.064194 268.73999 215.071106 1998.380005 219.117401 1152.300049 221.133804 461.910004 222.103806 345.350006 223.076904 2731.679932 223.113297 3739.75 224.083496 1004.919983 225.091995 2984.47998 225.128403 3435.330078 225.164703 401.829987 227.108093 7772.529785 227.144394 1999.689941 228.078903 1326.280029 231.102798 6740.549805 235.113007 4846.069824 235.149094 1672.969971 236.083298 557.309998 237.091599 5433.439941 237.128799 11414.30957 237.164398 940.840027 239.144104 2193.77002 240.077805 1202.76001 240.114304 3064.51001 241.086807 4348.580078 245.133194 734.450012 247.076599 569.049988 247.112503 2383.899902 248.084503 697.650024 249.091904 2918.23999 249.128601 2544.77002 251.071701 1138.089966 251.107803 5437.509766 251.144608 7252.899902 252.078995 607.669983 253.123993 4651.830078 253.159897 3011.26001 254.128006 1214.790039 255.139496 16166.049805 259.098114 71862.546875 261.128204 3708.550049 263.107697 10401.780273 263.144287 9614.709961 265.123108 5042.399902 265.123291 3387.159912 267.102905 12250.639648 268.142792 616.940002 269.155396 10846.540039 271.134308 16506.589844 271.167297 1376.540039 271.169403 968.169983 272.119293 264.929993 274.099487 1117.310059 275.107788 4938.629883 277.123505 9113.839844 277.161285 2565.22998 278.093994 1110.589966 279.139496 9451.339844 279.173187 1201.689941 281.118408 13521.280273 281.154999 15356.519531 282.1586 2588.850098 283.097992 6367.620117 287.108185 1198.969971 287.144287 2487.97998 289.123596 7425.109863 289.1604 1226.890015 290.094788 360.660004 291.103088 3421.97998 291.138397 2743.26001 293.118896 64428.148438 295.097809 9055.099609 297.149902 9397.240234 299.129608 15778.910156 299.166595 1538.640015 300.11499 1727.660034 300.150085 783.150024 303.1026 1677.48999 303.138702 1718.810059 303.177185 2120.810059 304.145508 1427.609985 305.154907 7158.77002 307.134186 25259.460938 307.17099 3951.870117 313.122711 1782.209961 315.102112 1199.030029 315.138306 8005.709961 315.176605 2099.01001 317.118103 11595.200195 317.153412 2663.919922 319.1698 2311.879883 321.1138 7610.700195 321.149414 8329.370117 321.18689 2970.219971 322.152893 805.5 323.165405 5996.819824 325.144714 8474.0 326.129791 840.580017 329.118011 3583.830078 331.133698 6565.640137 331.170593 4763.430176 333.149902 33549.171875 334.120789 1790.599976 336.134796 4021.290039 341.140503 4060.050049 343.133392 6374.129883 344.104309 290.459991 346.120087 1072.829956 347.165314 11608.389648 349.144989 25397.5 349.180908 9736.839844 351.160187 13057.5 359.129395 22544.960938 359.165405 29986.269531 361.109009 1226.869995 361.144196 12905.209961 362.116608 6894.350098 365.175995 6720.040039 367.155396 11750.080078 375.125092 1678.619995 375.160614 56537.78125 377.140106 138897.1875 377.175598 16619.880859 383.113708 19140.839844 385.144714 6526.959961 387.109314 6043.350098 388.131897 7217.120117 390.107697 222.259995 392.1633 355.640015 393.171295 93400.351562 395.112701 16508.839844 395.150696 1033944.625 401.123993 2796.5 403.155609 90361.4375 405.134888 2804.76001 413.866913 343.130005 421.125214 66119.632812 421.166107 4631864.5 421.199402 72945.359375 421.233307 18009.130859 421.292511 3253.550049 421.354706 51395.921875 421.406799 287.040009 422.351013 552.22998 423.104614 5490.819824 423.146515 362071.1875 434.099915 572.440002 439.176697 56998.421875 465.154907 4264.930176 483.122009 54838.679688 483.16629 3484457.5 END IONS BEGIN IONS TITLE=CCMSLIB00010008031 PEPMASS=469.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=limonin [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-MSGMIQHVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008031 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008031 SCANS=151 61.988201 2214.709961 111.045403 1202.51001 112.986298 858.52002 121.065697 936.530029 123.045303 533.039978 123.081596 437.420013 129.976395 846.700012 133.066193 891.73999 135.045593 759.900024 135.082001 2077.409912 137.060593 622.849976 137.097702 1402.359985 145.066101 1069.140015 147.081696 4278.060059 149.061401 530.820007 149.098297 990.969971 157.065598 730.76001 159.082199 2893.149902 161.061005 466.559998 161.097504 1488.699951 163.076599 1474.920044 171.082001 1549.420044 173.060806 1644.040039 173.097107 2228.280029 174.067795 411.869995 175.076706 3851.959961 175.113403 1727.640015 177.092407 1866.819946 183.081497 753.23999 184.088699 406.959991 185.060699 763.429993 185.097198 1881.26001 185.133499 436.380005 186.067093 426.029999 187.076706 6734.160156 187.113007 1106.170044 189.092606 883.429993 189.128693 2642.050049 191.035095 496.549988 195.0811 553.609985 197.097107 2618.810059 198.069107 1220.569946 199.076004 1649.589966 199.113297 9987.05957 200.083206 428.429993 201.057205 364.540009 201.0923 4372.140137 201.128098 1273.420044 203.071503 1698.069946 203.107895 1883.890015 205.087601 1577.150024 205.123795 661.359985 209.097595 1002.900024 209.134506 459.190002 210.104797 323.890015 211.077103 854.76001 211.113205 2641.0 213.092499 3943.610107 213.128906 885.140015 215.071594 1013.940002 215.108002 2062.699951 215.144897 1286.48999 217.085297 316.670013 217.123199 2925.76001 221.080902 424.869995 221.096893 901.969971 223.077103 1190.680054 223.112396 1021.440002 225.092194 2628.300049 225.128998 4517.390137 227.107895 2162.600098 227.144501 13827.240234 228.115494 1599.98999 229.087006 1784.339966 229.123901 42179.691406 231.066193 570.47998 231.103302 6619.859863 233.096603 550.780029 233.133408 605.059998 235.075104 258.01001 235.113297 2369.01001 237.092194 1127.069946 237.128693 1093.75 237.166 387.549988 238.099594 1099.130005 239.107605 1311.550049 239.144394 1269.339966 241.086304 898.119995 241.123199 763.099976 241.159302 960.960022 243.102493 3826.699951 243.139404 13917.139648 243.176102 880.289978 245.082306 919.539978 247.113007 603.609985 249.092407 6646.910156 249.128693 2018.130005 251.107101 1285.900024 251.144394 2146.820068 253.087204 377.869995 253.1241 13740.929688 253.159195 1176.920044 255.102798 618.77002 255.138596 566.330017 255.175705 3850.689941 256.110687 1134.810059 257.081207 476.279999 257.1185 3344.889893 257.155487 1170.72998 259.097595 6115.240234 259.1138 657.940002 259.132202 254.440002 261.128693 2620.169922 261.149689 1936.75 263.106812 1425.01001 263.144104 1286.02002 265.123688 1460.52002 265.160492 1462.670044 267.102386 617.330017 267.139313 998.0 267.17569 1574.530029 269.118591 2096.959961 269.15509 1170.640015 271.134613 20725.220703 271.170197 3690.219971 273.092987 703.789978 275.107697 2738.0 275.144806 984.919983 277.086914 808.159973 277.123993 5274.140137 277.160095 2564.169922 278.131714 31823.949219 279.102905 1460.380005 279.173309 1160.160034 281.082794 1244.819946 281.116608 752.429993 281.15509 2056.929932 283.098206 24995.740234 283.132812 2004.650024 283.170898 3515.26001 285.149689 1086.369995 285.18631 1385.959961 287.144714 979.320007 289.122894 5688.410156 289.144592 10354.910156 291.103302 626.609985 291.136993 795.919983 293.118408 1983.180054 293.154907 4541.689941 295.134613 15887.959961 295.170013 3588.76001 296.105103 250.630005 297.113007 1330.949951 297.149109 2462.699951 298.119385 715.080017 299.165985 3536.649902 301.089386 387.859985 301.181488 15340.650391 303.104095 900.48999 303.139313 1234.550049 305.118103 1075.839966 305.155212 13430.879883 305.187592 1219.829956 306.126801 29681.089844 307.207886 378.23999 308.139191 2901.25 309.148895 2217.97998 309.185486 359.5 311.127991 640.369995 311.165894 8360.25 313.144714 5047.589844 315.124115 3296.26001 315.18219 382.200012 317.154297 340.709991 319.097504 944.119995 321.114014 24712.009766 321.149689 13560.629883 321.184204 1045.530029 323.165985 46547.980469 323.201691 3372.689941 324.102295 201.210007 327.159698 556.840027 329.1763 22909.369141 331.117615 1813.469971 331.134186 1655.869995 333.111908 1496.339966 333.134308 3273.300049 333.186707 2883.620117 334.121002 5388.259766 335.165314 2296.300049 335.201691 1677.619995 337.144501 2485.76001 337.178406 945.419983 339.124298 4471.27002 339.160614 3112.709961 341.138397 523.809998 345.186707 1891.77002 347.12851 802.659973 347.165192 3960.26001 349.144989 35294.769531 349.181091 2536.929932 351.196808 7872.810059 353.175903 5608.890137 353.211487 1372.969971 355.15509 2087.629883 357.135315 1104.27002 361.180786 1167.459961 362.152496 239.639999 363.15979 1307.839966 363.197113 13492.469727 364.166901 922.849976 365.1763 9591.849609 367.155609 13554.69043 367.191589 11420.019531 367.226105 1756.839966 369.204315 443.480011 373.165894 4496.279785 377.140991 723.460022 377.176392 8122.040039 378.112213 295.26001 379.155487 1621.75 379.191193 3864.879883 381.207794 96642.109375 389.176208 2552.23999 391.117004 336.359985 391.155304 253.389999 392.162506 1041.369995 393.135712 4511.439941 395.187012 16067.25 397.165894 5010.689941 397.201385 5311.029785 405.171204 735.77002 407.187286 21832.859375 409.165985 1709.839966 411.145813 137467.828125 423.18219 274.720001 425.197388 8512.919922 439.176788 5923.419922 451.176697 12465.269531 469.1427 63460.011719 END IONS BEGIN IONS TITLE=CCMSLIB00010008032 PEPMASS=453.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=GNPS-SAM-SIK-KANG-LEGACY-LIBRARY NAME=obacunone [M-H]- PI=Sang Hee SHIM Kyo Bin Kang DATACOLLECTOR=Eunah JEONG Seungju SON SMILES=C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C INCHI=InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 INCHIAUX=MAYJEFRPIKEYBL-OASIGRBWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00010008032 USI=mzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010008032 SCANS=152 61.9884 3400.149902 116.928596 11041.69043 117.928902 507.970001 135.080795 562.299988 145.066406 403.75 147.045197 2094.070068 147.081802 2113.669922 149.097702 3183.389893 153.091599 495.670013 157.065399 690.280029 161.0979 527.73999 163.112503 1158.76001 165.091797 458.23999 171.081696 987.309998 175.076599 867.070007 175.112106 559.01001 183.080902 812.619995 185.097107 953.669983 187.112701 880.590027 189.093307 487.029999 189.128799 1098.969971 193.087204 808.25 195.082901 352.98999 197.060303 287.920013 197.097305 4346.080078 199.075897 914.77002 199.111893 1009.299988 201.091797 757.630005 201.129105 1110.449951 203.107498 494.820007 203.143906 563.200012 209.096207 820.200012 211.0755 1188.22998 211.112396 1126.910034 213.092102 1829.869995 213.127396 977.23999 215.108093 1556.410034 215.143707 696.450012 219.103394 602.929993 219.139694 615.0 223.076904 939.97998 223.112305 378.480011 225.091995 881.590027 225.128693 1038.930054 226.098999 526.119995 227.1436 728.409973 229.123306 2257.439941 229.159195 815.849976 231.138794 630.289978 231.944107 585.48999 235.113297 363.0 237.091705 1057.47998 238.100296 1097.670044 239.107407 2196.330078 239.144104 577.940002 240.1129 321.25 241.087097 1436.48999 241.123306 1876.97998 241.159607 1047.540039 243.102707 3390.790039 243.138794 966.700012 243.8992 513.690002 245.117996 702.570007 249.092102 816.450012 249.127197 483.829987 251.144104 2140.909912 253.086502 773.22998 253.122604 1550.390015 253.158798 896.450012 254.094894 519.340027 255.102097 1064.619995 255.137497 932.789978 255.174698 451.820007 256.109192 773.01001 257.118591 6070.830078 257.19101 3953.179932 259.133698 1095.790039 259.168701 561.450012 261.091888 707.76001 261.128693 417.029999 263.106903 1348.77002 263.144012 1905.180054 265.085907 491.649994 265.123596 10373.389648 266.095886 526.169983 267.101715 917.869995 267.13681 1687.410034 267.17511 2146.179932 269.154785 2076.830078 269.190186 1188.51001 271.133606 3080.76001 271.167206 423.5 273.112213 1562.420044 275.144287 408.309998 277.123688 1898.189941 277.159698 1088.73999 279.102997 570.280029 279.138702 2415.77002 279.173706 1365.170044 281.117096 842.859985 281.154114 1795.329956 282.125092 539.869995 283.096313 419.619995 285.186005 7475.109863 287.105988 400.940002 289.122711 1052.22998 289.158691 1222.569946 291.138214 1835.839966 291.175812 899.140015 293.116211 444.980011 293.153595 1096.329956 293.190399 1150.630005 295.096893 502.940002 295.169891 2734.590088 297.148407 1324.819946 297.184814 1182.959961 301.179993 617.76001 302.130493 674.969971 303.138489 643.809998 303.176392 2965.379883 304.146698 546.419983 305.154297 1698.599976 305.18811 970.359985 306.159607 508.519989 307.169098 1249.400024 307.206787 1106.439941 309.112793 3921.52002 309.185089 1526.73999 311.164795 1281.040039 313.181305 3731.080078 315.138489 656.559998 316.921814 640.369995 317.11969 768.400024 317.154999 11486.830078 317.190308 1317.189941 319.132812 576.599976 319.170013 3392.290039 319.206512 3732.449951 321.149292 1826.119995 321.18631 4573.740234 321.219086 992.359985 323.165314 599.900024 323.200989 3190.060059 325.180908 285.98999 329.174896 3190.830078 329.191895 3907.340088 331.1698 2986.439941 332.177887 5834.850098 333.148895 4106.310059 333.183105 1764.449951 335.165192 3422.26001 335.201508 2945.209961 336.13501 311.899994 337.181396 12436.629883 337.216614 1734.0 339.159698 2270.629883 339.196594 5712.549805 339.254089 264.200012 341.174988 1445.050049 345.187195 1640.400024 347.165192 5138.140137 347.201904 38829.261719 349.144196 5088.580078 350.186401 847.219971 351.159485 2794.389893 353.212006 1137.329956 355.191589 940.710022 357.170685 2332.909912 361.144714 14803.200195 363.158997 5603.25 363.196808 12868.240234 365.175415 5242.569824 365.212402 19866.109375 367.189514 1414.47998 373.181091 6112.290039 375.159607 2498.899902 376.130707 525.210022 376.167389 5939.040039 377.138489 2474.550049 379.153992 1631.660034 379.191193 8023.399902 381.17041 6713.779785 381.208008 1524.410034 383.18631 6630.540039 391.154602 16165.299805 391.191711 166597.21875 391.225098 3310.360107 399.181091 1060.22998 401.8992 231.240005 405.134003 3773.620117 407.186615 74648.640625 409.160706 1758.670044 409.201904 80244.296875 411.251495 2128.98999 417.169586 440.700012 419.149902 1507.380005 420.157501 10043.009766 421.310211 319.359985 435.18161 195596.859375 435.218811 4135.25 453.151611 27731.800781 END IONS