BEGIN IONS TITLE=CCMSLIB00008851197 PEPMASS=312.123 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=IQAMDB NAME=Actinodaphnine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=C(O)C=C2C[C@H]3C4=C(C5=C(OCO5)C=C4CCN3)C2=C1 INCHI=InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1 INCHIAUX=VYJUHRAQPIBWNV-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851197 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851197 SCANS=1 151.053925 7722.446777 152.062027 3320.179932 153.069946 2492.00708 165.069977 33907.050781 165.078323 4585.839844 166.07782 15212.070312 166.08519 2178.663086 167.085114 2519.072021 168.056808 2288.586914 176.061874 28130.080078 176.070862 3803.378906 177.069748 48770.339844 177.078918 6843.830078 178.077759 19026.660156 178.087219 2447.634033 179.085114 9437.228516 181.064392 6972.381836 189.069687 11897.599609 190.077454 2723.779053 191.085266 4044.073975 193.064728 12047.530273 194.072617 89877.976562 194.082031 12935.570312 195.080521 5722.916992 204.056915 7514.154785 205.064758 50881.859375 205.074188 7317.236816 206.072372 7349.932129 207.079941 7299.169922 217.064743 2321.054932 218.072739 2081.8479 219.08075 2177.100098 221.059692 13467.580078 221.069031 2092.386963 222.067566 33038.699219 222.076401 5014.776855 223.075485 6203.717773 233.059738 15943.110352 233.070999 2006.07605 234.067398 3576.343018 235.075562 3752.764893 237.090714 5754.493164 251.069916 5939.789062 252.077911 4050.037109 263.069885 5481.484863 END IONS BEGIN IONS TITLE=CCMSLIB00008851198 PEPMASS=312.16 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=IQAMDB NAME=Alpha-8-methylpseudoanibacanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(OC)cc(CCN2[C@H](C)c3c(C[C@]24[H])cc(O)cc3)c4c1 INCHI=InChI=1S/C19H21NO3/c1-11-15-4-3-14(21)7-13(15)8-17-16-10-18(22)19(23-2)9-12(16)5-6-20(11)17/h3-4,7,9-11,17,21-22H,5-6,8H2,1-2H3/t11-,17+/m1/s1 INCHIAUX=FCUGSUBRXANTIA-DIFFPNOSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851198 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851198 SCANS=1 103.055946 334.257996 105.069664 262.448212 106.065407 350.128113 107.049141 233.983795 107.073296 304.901001 108.056984 256.611389 117.069832 289.132385 118.064674 487.503815 119.049248 636.083923 120.044312 354.255615 121.064789 357.503113 123.080811 211.437805 127.054054 615.889404 133.052383 350.799988 134.060089 4308.515137 134.068558 636.692688 135.067795 7512.810059 135.076294 1244.651001 135.086868 292.287109 135.093857 201.872803 136.050934 985.104614 136.058533 284.724487 145.06488 297.121185 146.058914 415.945709 147.066467 383.243195 150.09079 260.640594 151.07515 715.715027 151.084763 236.3517 161.048294 242.356293 162.054993 1052.878052 162.06337 210.751999 163.062592 36464.511719 163.071365 6403.586914 163.080185 247.004501 163.08493 240.227798 163.091873 1248.487061 163.131195 220.683197 164.067307 289.809906 176.07045 1007.594971 177.078583 875.434326 177.085953 269.707489 178.085983 16413.039062 178.094757 3212.749023 178.107422 589.93988 178.11731 805.23999 179.088852 231.964798 190.085663 203.328094 192.103928 247.807404 222.092316 435.55011 249.078659 224.950806 250.085999 466.770386 254.120178 208.349106 267.089111 468.145996 268.096039 340.622803 268.128632 532.059326 280.096344 250.117096 281.105316 365.992889 282.111328 200.477203 296.127167 346.305786 END IONS BEGIN IONS TITLE=CCMSLIB00008851199 PEPMASS=408.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Ancistrocladine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC INCHI=InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1 INCHIAUX=XUFOYASAFNKRRE-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851199 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851199 SCANS=1 128.061676 2213.459961 129.069656 12698.639648 129.076935 2017.514038 131.085175 7883.291016 141.069626 4546.88623 144.056137 3402.009033 157.06459 5224.436035 158.072021 2820.580078 159.080124 21240.0 159.088562 3333.278076 161.09584 5408.995117 162.054337 4537.312012 169.064499 2589.582031 174.090973 3425.705078 187.075287 18000.890625 187.084229 2306.312988 202.098495 36922.949219 202.108032 6176.592773 231.079681 2664.856934 232.087769 2410.033936 244.087646 2120.721924 245.095688 4132.179199 247.075348 2418.343994 247.111664 2616.060059 248.083252 2095.589111 257.095276 2015.973999 258.102966 2207.565918 259.111786 3376.927002 260.083099 2380.840088 261.090729 5436.665039 262.098572 3915.621094 263.106506 2570.866943 269.095673 2153.855957 271.11145 2101.501953 272.082733 2503.352051 273.09079 5561.006836 273.12735 2441.13501 274.098999 3877.360107 275.106354 10728.769531 276.078064 2526.800049 277.085358 5622.830078 277.121796 3573.951904 278.093353 4511.71582 285.090851 2990.326904 286.097626 3124.985107 287.105957 7417.318848 288.114441 3538.956055 289.084991 5138.199219 289.121979 5695.379883 290.092926 6284.458008 291.101135 9644.432617 292.10849 4036.154053 299.106476 3617.38501 300.114197 2098.803955 301.085083 8653.65332 301.122131 9832.347656 303.101318 11570.900391 303.137054 3220.559082 304.108978 7142.309082 305.081299 3322.125977 305.116669 15581.679688 305.127319 2772.316895 306.087952 4585.703125 307.095825 2891.581055 307.132812 3345.406982 313.121521 3556.900879 314.093109 2992.471924 315.101288 9923.582031 316.108612 7046.362793 317.080231 3093.914062 317.116425 5072.02002 318.12442 2910.163086 319.096436 2774.9729 319.132416 7245.184082 320.103668 3725.510986 321.111115 9412.896484 329.11731 6811.676758 330.124023 4356.305176 331.096283 4798.628906 331.131989 6066.219238 332.103973 5949.059082 333.148438 2653.447998 335.127472 9899.433594 345.14798 4550.76123 346.119904 2721.833008 347.127289 7644.26416 350.149872 2718.186035 361.143463 4096.668945 END IONS BEGIN IONS TITLE=CCMSLIB00008851200 PEPMASS=436.248 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=IQAMDB NAME=Ancistrocladonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=C2C(C(C3=C(OC)C=C(OC)C4=C3CC(C)N(C)C4C)=C(C)C=C2OC)=CC=C1 INCHI=InChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3 INCHIAUX=KKJVVBRCACGMIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851200 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851200 SCANS=1 157.064835 3467.820068 159.080933 3436.75708 187.075333 3206.196045 190.086365 3668.843018 201.090851 3760.426025 202.098724 6332.780762 245.096252 3428.840088 257.09552 3185.73999 258.103516 3501.935059 259.111938 5692.165039 261.090607 5616.229004 262.099304 3606.726074 263.107025 3640.822021 269.0961 3453.833984 271.112335 4490.479004 272.119324 3511.209961 273.090973 5581.189941 273.12796 4772.330078 274.098694 6817.483887 275.10675 9697.549805 276.114716 6297.884766 277.08548 3351.469971 283.111664 3027.087891 285.091095 5112.097168 285.127441 3476.471924 286.09845 4763.196777 287.106781 13690.69043 287.142944 3163.045898 288.11438 7740.121094 289.085724 6073.055176 289.122406 15106.209961 289.133942 3506.968994 290.093781 5614.960938 290.130035 5872.528809 291.101593 9939.625977 291.138214 4803.550781 292.109589 7029.241211 299.106781 9588.238281 300.114502 6233.721191 301.085266 3036.281006 301.122498 13246.410156 302.093536 5696.295898 302.130035 9633.78418 303.101654 15340.629883 303.138214 12178.009766 304.109467 11094.69043 305.117371 15353.44043 306.125092 7544.495117 307.132843 3074.460938 311.106903 3275.062012 312.114349 4696.354004 313.122253 12853.379883 314.093353 3846.649902 314.130432 6538.756836 315.101837 22684.439453 315.113708 3812.746094 315.138062 22902.640625 317.117279 26978.070312 317.153809 6518.154785 318.125183 16204.860352 319.096588 9207.111328 319.132996 30130.210938 319.143555 5941.434082 320.104126 7182.688965 321.111938 4991.640137 321.148682 5895.10498 327.137909 7107.626953 328.109436 6515.621094 328.133453 3153.016113 328.145508 8278.779297 329.117493 22728.560547 329.153809 4630.251953 330.124969 15765.519531 331.096466 7782.891113 331.133118 13210.259766 332.141144 13102.080078 333.112213 15501.849609 333.124542 3444.85791 333.148499 25654.199219 334.120148 11047.639648 335.127838 14942.790039 343.132843 16651.130859 343.145081 3641.465088 343.169891 6671.416016 344.140869 23264.269531 344.154297 3594.498047 345.112244 10607.040039 345.148468 20333.490234 345.162262 3369.291992 346.119965 16776.060547 347.164459 12856.660156 348.135712 9868.530273 349.143402 24460.349609 349.156433 4822.258789 358.156036 4600.687988 359.15152 3026.521973 359.16452 25408.320312 359.178864 3726.547119 360.135437 10823.370117 360.146973 3018.0 361.143646 14556.290039 361.178192 3661.793945 363.159363 13647.799805 363.170929 3383.883057 364.166901 7169.271973 374.174744 3401.811035 375.159088 23449.720703 375.172455 3974.88208 375.18158 4436.638184 379.190613 3320.451904 392.213196 3292.370117 420.20752 4274.898926 END IONS BEGIN IONS TITLE=CCMSLIB00008851201 PEPMASS=422.232 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=IQAMDB NAME=Ancistroealaensine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=C2C(C(C3=C(OC)C=C(OC)C4=C3CC(C)NC4C)=C(C)C=C2OC)=CC=C1 INCHI=InChI=1S/C26H31NO4/c1-14-11-20(29-5)25-17(9-8-10-19(25)28-4)23(14)26-18-12-15(2)27-16(3)24(18)21(30-6)13-22(26)31-7/h8-11,13,15-16,27H,12H2,1-7H3 INCHIAUX=RVMRJGIRKITWGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851201 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851201 SCANS=1 129.070404 2943.60498 135.080307 1835.787964 145.064758 1817.329956 159.080368 6604.85791 187.075363 6876.712891 202.098907 17778.890625 202.107895 3165.218018 232.086731 1854.755981 245.095703 2255.48291 247.111481 3047.238037 258.103882 1971.499023 259.111664 3788.209961 261.091187 2705.916016 262.098511 2766.912109 271.111572 2360.814941 273.090973 2322.884033 273.127075 3092.594971 274.099304 3301.895996 275.106842 13335.330078 275.11554 2202.064941 277.085571 1834.519043 285.091583 2046.979004 286.098083 3280.207031 287.106506 5410.259766 288.079559 1895.878052 288.113098 3352.998047 289.085602 3021.684082 289.121796 5861.542969 290.093262 2524.926025 290.130341 2644.938965 291.101318 3209.264893 291.137634 2636.030029 292.108978 3003.508057 299.105865 3594.208008 300.113586 2769.643066 301.122009 5222.714844 302.093994 2229.511963 302.129089 3902.271973 303.10141 8564.276367 303.137878 3455.679932 304.109375 6783.275879 305.117737 6233.298828 306.124237 2600.468018 307.133057 2615.023926 313.122284 3182.831055 314.115845 2738.75293 315.101288 7541.296875 315.120361 2471.978027 315.136841 3077.47998 316.124512 3024.850098 316.145325 1894.105957 317.117676 8472.003906 317.132202 2304.271973 318.125092 8527.574219 318.137878 1980.86499 319.132812 10646.969727 319.144012 2207.093018 320.104279 3303.342041 321.112061 2598.131104 321.148712 2555.360107 328.145874 1883.744019 329.117157 12195.900391 329.131042 2064.769043 330.125671 4321.691895 331.096497 2594.800049 331.132477 3564.808105 332.128632 2803.325928 332.141418 2313.861084 332.155853 1951.338013 333.11322 2515.912109 333.148529 4759.944824 334.120544 2611.490967 335.127838 9118.141602 343.132935 3044.491943 344.125519 2660.224121 344.140961 12321.379883 345.112274 2567.9021 345.148743 3584.625 346.121002 2959.230957 347.14566 3064.190918 347.163757 2354.423096 348.150146 6374.434082 349.143616 3549.770996 350.151001 3869.837891 359.14798 1800.750977 359.164124 3151.6521 360.123444 3469.875977 360.134674 2631.141113 360.151245 3559.841064 360.159912 2741.708008 361.143188 2689.61499 361.16333 2572.270996 362.129608 2135.561035 362.137695 1924.480957 362.166382 10199.929688 374.139038 13663.0 375.157928 2171.139893 377.126007 4677.580078 377.193665 3103.746094 378.19693 12865.009766 378.209991 2395.860107 390.165619 2011.46106 390.197205 2172.845947 391.169525 4136.928223 392.148895 7753.119141 392.176453 7876.618164 392.191406 1890.171021 406.192444 16710.720703 END IONS BEGIN IONS TITLE=CCMSLIB00008851202 PEPMASS=298.144 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=IQAMDB NAME=Anibacanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cccc(C[C@]23[H])c1CN2CCc4c3cc(O)c(OC)c4 INCHI=InChI=1S/C18H19NO3/c1-22-18-8-12-5-6-19-10-14-11(3-2-4-16(14)20)7-15(19)13(12)9-17(18)21/h2-4,8-9,15,20-21H,5-7,10H2,1H3/t15-/m0/s1 INCHIAUX=XYGPDXJMMAHCFZ-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851202 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851202 SCANS=1 103.054138 12685.80957 105.069893 8728.385742 106.065102 16143.740234 107.048866 18855.550781 107.072853 16597.839844 108.056908 20128.109375 115.054199 5455.663086 116.049698 4618.272949 117.057014 8234.416016 118.040878 4405.233887 118.065269 32004.0 118.072983 4698.981934 119.049156 71709.46875 119.056633 10742.519531 120.044296 8161.999023 121.064743 9181.120117 123.080559 7728.999023 131.049423 8006.112793 133.052444 15804.080078 134.060059 256888.296875 134.067688 33052.949219 134.084488 8908.133789 135.067963 413987.8125 135.075897 43713.859375 135.095032 15645.049805 136.05191 41870.441406 136.059402 6333.525879 136.07576 4247.412109 146.03595 4731.789062 146.059952 38810.46875 146.067734 7337.804199 147.067917 6871.950195 148.039093 5175.145996 148.075485 18576.0 151.075317 42278.25 151.083817 6651.089844 161.046997 14473.94043 161.058777 4362.541016 162.054993 40605.171875 162.063721 7727.996094 163.063034 1494513.0 163.092773 70329.171875 164.068771 4655.686035 165.070251 9184.693359 176.070877 28724.759766 176.079849 4677.140137 178.076691 6624.420898 178.086319 488022.40625 178.095398 49092.519531 178.114197 19555.330078 181.064728 4425.717773 191.085739 4146.111816 194.07222 7355.695801 202.077393 10233.530273 203.085007 5833.782227 205.064713 5081.487793 219.079681 4530.196777 222.091721 6995.268066 223.075394 6219.919922 236.107483 5578.998047 250.086761 6425.689941 251.093674 17580.140625 254.117203 11141.099609 264.101715 4697.690918 266.117279 14530.450195 267.088013 6967.278809 268.09671 8814.777344 282.112274 7863.296875 END IONS BEGIN IONS TITLE=CCMSLIB00008851203 PEPMASS=262.109 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=IQAMDB NAME=Annomontine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=NC1=NC=CC(C2=NC=CC3=C2NC4=CC=CC=C34)=N1 INCHI=InChI=1S/C15H11N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-8,19H,(H2,16,18,20) INCHIAUX=IUDMZJRPDRCJEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851203 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851203 SCANS=1 113.038467 2818.466064 114.033646 2020.621948 114.046585 2062.694092 115.054192 51917.488281 115.061867 5587.178223 116.049416 2338.849121 128.049774 2773.821045 139.054092 11722.75 140.049301 112274.296875 140.057663 12402.589844 141.056381 3278.364014 142.065338 5012.766113 164.049011 8906.857422 165.044235 4477.741211 165.05687 2151.685059 166.052246 5302.828125 166.064865 28330.300781 166.073563 3793.806885 167.060226 154363.703125 167.069229 18364.599609 168.067947 39115.351562 168.076584 5472.952148 169.075714 16433.089844 169.084183 2258.637939 176.048889 2879.350098 177.057373 3435.529053 191.060486 9318.453125 192.055466 2443.891113 192.067932 37410.878906 192.077225 6510.540039 193.063004 10128.860352 193.07579 135167.0 193.084763 16319.889648 194.071091 67799.96875 194.079987 12566.969727 203.060455 14776.120117 203.069641 2139.654053 204.067749 18650.179688 204.077179 3075.511963 205.07576 12091.650391 205.084946 2034.704956 217.063034 7573.76709 218.070984 32350.580078 218.081116 4977.424805 219.07872 10628.509766 220.086899 429051.6875 220.096161 32185.339844 220.106888 21160.050781 220.12146 19051.019531 221.094406 92859.679688 221.104324 12136.919922 235.097488 3109.61792 245.081909 8328.007812 260.092987 2618.843994 END IONS BEGIN IONS TITLE=CCMSLIB00008851204 PEPMASS=282.112 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=IQAMDB NAME=Anolobine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=CC(C[C@H]2NCCC3=CC4=C(OCO4)C5=C23)=C5C=C1 INCHI=InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1 INCHIAUX=LTSPCGWFQLHECP-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851204 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851204 SCANS=1 115.054008 4901.687012 127.053864 1652.083984 128.062149 1367.130981 139.054153 3556.503906 140.062103 1799.577026 141.069778 7114.687012 141.077911 1072.94397 144.056931 2661.850098 150.046494 1167.590942 151.054016 18444.900391 151.062302 2266.23999 152.062103 38556.101562 152.070328 4850.901855 152.090668 1082.30896 153.069778 18884.669922 153.077805 3200.836914 157.06514 2018.892944 163.054153 7447.307129 163.062714 1439.682007 164.06192 13631.719727 164.069962 1735.458008 165.06987 76217.992188 165.078613 10150.860352 166.077652 17090.830078 166.086502 2564.024902 167.085007 2012.072021 168.05658 8875.897461 168.06488 1308.868042 169.064667 2093.883057 176.06192 23747.039062 176.071014 3723.797119 177.069626 29476.330078 177.078659 5033.695801 177.095963 1145.661987 178.077652 256659.0 178.086609 25962.240234 178.108826 10519.700195 179.049179 1410.599976 179.085556 96868.976562 179.09436 12697.080078 180.057129 1096.203003 180.091766 1243.55603 181.064758 59620.058594 181.073929 8709.337891 181.096985 2427.208984 182.071655 1176.68103 187.054123 2839.471924 188.061966 14208.660156 188.070969 2329.870117 189.069855 240793.703125 189.078873 26969.009766 189.101471 9651.81543 190.077606 35737.898438 190.086395 5314.061035 190.104767 1249.473022 191.085236 11161.379883 191.095474 1686.786011 192.056961 5155.115234 193.064285 2496.075928 194.072678 41004.808594 194.081894 6101.207031 194.100342 1644.651978 195.080643 1408.505981 200.061951 5089.307129 201.070084 9025.130859 201.08017 1263.249023 202.077515 10680.25 202.08786 1802.942017 203.085648 1197.587036 205.064728 81450.09375 205.073975 10879.200195 205.097534 2861.104004 206.072495 49878.25 206.082184 7603.578125 206.105606 1724.185059 207.080383 109116.203125 207.089996 13868.330078 208.088104 3259.843994 209.058533 1152.362061 209.095993 3077.98291 210.067688 1282.02002 216.057068 1132.123047 217.064865 20071.0 217.074265 3010.711914 218.072586 24629.669922 218.082504 4256.088867 219.080612 6231.801758 219.090576 1199.036011 221.059692 6638.158203 221.070724 1311.593994 222.067902 1048.159058 233.059814 2063.434082 234.067184 11134.459961 234.076538 1941.034058 235.075806 7695.313965 235.086472 1046.052979 237.054611 7713.062988 237.062469 1063.020996 237.066391 1171.560059 247.075485 13010.219727 247.088058 1617.394043 263.07016 4011.125977 END IONS BEGIN IONS TITLE=CCMSLIB00008851205 PEPMASS=330.171 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=IQAMDB NAME=Anomuricine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC=C(C[C@]2([H])NCCC3=C2C=C(OC)C(OC)=C3O)C=C1 INCHI=InChI=1S/C19H23NO4/c1-22-13-6-4-12(5-7-13)10-16-15-11-17(23-2)19(24-3)18(21)14(15)8-9-20-16/h4-7,11,16,20-21H,8-10H2,1-3H3/t16-/m0/s1 INCHIAUX=SQMUQBYKHDACDD-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851205 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851205 SCANS=1 102.045914 4343.569824 103.054192 6531.558105 105.069359 5588.570801 106.041176 4352.740234 115.054413 12806.410156 116.061707 3184.415039 117.069458 5372.23291 120.056564 2156.979004 121.064781 169716.0 121.072174 19349.689453 122.067604 2959.031006 123.043755 2658.14209 127.041313 5109.564941 127.053864 7504.916016 128.062149 2704.069092 130.041382 8066.800781 131.049011 3073.361084 134.036636 2338.5979 143.04866 2363.689941 144.056961 5509.187988 145.064835 12520.830078 147.044022 5012.557129 149.059082 2068.343994 151.038879 2203.941895 152.06218 3578.360107 159.043457 2124.876953 162.010056 3649.791992 165.069946 3829.375 167.07016 3130.195068 167.084518 5242.100098 174.067383 2419.837891 175.038544 3271.218994 177.069992 4485.160156 178.077881 12762.69043 179.085007 8027.454102 181.064102 3169.98291 183.080353 2472.504883 189.069153 2056.191895 190.078705 2609.560059 191.085815 2737.875977 194.073196 3870.156982 195.080841 11844.0 197.096054 2235.398926 205.064072 3986.954102 206.072495 5258.033203 207.079788 5399.655762 208.088562 2548.477051 209.095993 5650.077148 210.103165 2913.962891 211.074432 2227.9729 212.08316 2069.040039 221.096527 4690.975098 223.075531 9990.587891 224.083191 2603.878906 235.075775 7708.604004 237.090408 4570.236816 238.097946 3946.087891 239.107117 2196.579102 251.070084 3538.666992 252.077225 2262.355957 255.101212 3430.610107 266.093231 2546.49292 267.101929 3321.975098 283.095886 3171.916992 END IONS BEGIN IONS TITLE=CCMSLIB00008851206 PEPMASS=344.186 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=IQAMDB NAME=Anomurine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC=C(C[C@]2([H])NCCC3=C2C=C(OC)C(OC)=C3OC)C=C1 INCHI=InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3/t17-/m0/s1 INCHIAUX=CMQSBRRTRZPLHE-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851206 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851206 SCANS=1 103.057335 10656.480469 105.073181 13628.849609 106.044502 6516.763184 107.052536 4844.553223 115.0578 9586.196289 116.06559 5131.903809 117.073448 5738.240234 118.044868 2621.212891 119.05307 2685.10791 120.060539 3230.916992 121.068687 272313.09375 121.076004 19049.490234 121.094353 10399.929688 122.072197 5173.283203 127.058182 12693.860352 128.065781 4861.897949 129.073975 6802.417969 130.044861 3374.927979 131.053467 5213.807129 133.032471 3184.778076 133.068954 4766.905762 135.048386 5206.706055 135.084625 7240.871094 136.056091 2668.849121 137.064224 2653.937988 143.053574 5532.957031 144.061569 13490.55957 145.069244 24373.769531 145.077728 3243.974121 146.06485 2597.329102 148.056244 4541.414062 151.080246 2157.9021 158.07756 2986.938965 159.085373 6710.685059 160.080673 3276.471924 161.064545 8254.003906 162.060074 3199.927002 163.080521 2528.993896 165.059738 6052.109863 165.074799 4048.177002 166.067551 3480.761963 166.082367 2707.52002 167.090652 2920.01709 173.065109 14891.80957 173.074097 2480.64209 174.073029 2315.853027 175.080643 4783.951172 176.07634 2678.428955 177.075409 2149.335938 178.083206 6750.24707 179.091156 3760.61499 180.08371 2052.662109 181.070084 2397.818115 181.091797 2227.118896 183.085983 2439.001953 188.088928 12616.589844 189.060715 5385.616211 190.083328 2203.000977 191.076279 3593.340088 191.090988 5101.509766 192.099716 2089.23999 192.108459 2653.806885 194.078537 4474.029785 195.086426 8937.572266 197.101913 2125.452881 202.083817 2135.749023 203.091415 2052.562988 205.070953 2915.576904 206.078751 5758.458984 206.087753 3449.028076 207.086884 5156.727051 208.094803 5946.88623 209.102615 9559.889648 210.110703 4112.706055 211.082031 7321.576172 218.079239 3310.73291 219.086761 3726.592041 220.094696 2817.756104 221.102936 11934.75 222.074051 2343.456055 222.110687 5359.513184 223.082275 9996.830078 223.118652 2258.281006 224.089859 3727.293945 225.097382 3234.791992 226.10553 3143.778076 234.074738 2010.198975 234.110764 2712.51709 235.082306 5857.773926 235.118469 2200.449951 236.090286 5524.931152 237.098221 10574.55957 238.106125 20397.449219 238.115814 3297.4729 239.078339 4234.157227 249.098831 7850.22998 250.106689 8428.40918 251.078644 4879.282227 251.11409 6539.957031 252.121948 3094.477051 253.093689 3224.584961 253.130173 7476.654785 254.101364 6420.74707 264.122772 2586.169922 265.094208 4100.589844 265.130707 4633.788086 266.102173 8360.665039 269.125885 4394.053223 280.117859 4807.520996 281.126129 16225.769531 281.136963 2834.218994 282.097595 2677.217041 295.142242 2854.649902 297.121307 3916.302979 END IONS BEGIN IONS TITLE=CCMSLIB00008851207 PEPMASS=609.296 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=IQAMDB NAME=Antioquine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=C2C=C(C[C@]3([H])N(C)CCC4=C3C=C(OC5=C(C(OC)=CC(CCN6C)=C5[C@]6(CC7=CC2=C(OC)C=C7)[H])O)C(OC)=C4)C=C1 INCHI=InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=MNNXIEANPHEHSB-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851207 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851207 SCANS=1 103.054909 7640.410156 105.069786 8009.59082 115.054436 8095.479004 121.065079 15625.669922 131.04953 15778.540039 133.064972 9359.414062 135.080688 25063.009766 137.059906 41807.671875 143.049286 30539.730469 144.057281 10298.219727 144.080795 9195.328125 145.065048 13526.05957 145.088547 14083.799805 146.096909 26563.710938 147.043839 8027.25 147.080673 20379.640625 148.076035 35720.390625 151.075394 32772.101562 153.054642 11816.379883 159.080658 32579.789062 160.075867 26426.599609 161.059738 15381.780273 161.083466 17843.669922 162.091614 32844.628906 163.075317 17917.119141 167.07016 8854.414062 174.091797 90572.953125 174.1008 13664.110352 175.075439 27406.359375 175.099487 25238.869141 176.071304 26845.679688 176.1073 90342.90625 176.116379 13054.450195 177.078842 30124.839844 177.08989 8768.646484 178.086258 30069.259766 188.107513 13387.980469 189.078735 11732.419922 189.11496 9934.580078 190.086517 44119.679688 191.094238 44303.390625 192.065918 9147.918945 192.102249 173710.296875 192.111389 19687.820312 195.080933 11704.299805 204.101746 12120.379883 205.109772 10565.730469 206.081192 14211.839844 208.097153 8814.594727 209.096191 12957.790039 211.075714 17121.890625 213.091217 40876.730469 225.091248 37488.019531 226.099289 8167.073242 227.106583 42913.050781 237.091278 14334.330078 239.107101 28948.279297 241.122757 19060.460938 249.091385 10432.169922 251.106888 15624.400391 253.122391 8444.50293 268.133728 7534.457031 293.104187 9715.787109 294.112549 12639.459961 306.112885 12655.320312 308.128296 24609.289062 309.112854 10016.69043 310.143829 12232.969727 320.128845 15589.490234 324.123291 10750.530273 326.13916 21549.080078 335.138641 7664.694824 336.123444 10196.259766 338.139282 14852.950195 340.154938 14003.160156 341.117401 10504.75 343.133057 11232.549805 351.170685 16539.140625 352.154297 17888.109375 353.116852 11915.900391 355.13327 9170.106445 357.112885 7638.86084 357.148804 13075.120117 359.12796 9453.629883 367.132111 9808.480469 367.165588 185615.703125 367.177795 25475.679688 368.169189 13145.259766 369.148895 11905.330078 369.181519 15031.849609 371.127808 12807.570312 371.163574 7809.01709 373.143921 10602.0 381.181885 7763.483887 384.160339 11684.879883 385.144135 16263.299805 387.159546 7837.87207 398.175629 16610.009766 400.190704 14760.269531 489.17041 7684.131836 503.185699 9277.098633 505.164093 8786.44043 520.188538 14508.030273 520.212219 10553.719727 530.197083 14195.230469 531.203979 9213.547852 532.212097 24750.380859 534.228088 20607.859375 535.212036 34152.089844 535.227844 9256.761719 546.228699 46148.921875 547.211731 15555.900391 547.228943 7833.041992 548.208191 13045.080078 550.22345 21629.710938 562.222778 40482.140625 562.239502 7917.957031 563.230286 11305.660156 563.253845 8999.488281 564.239075 9549.363281 566.254578 54157.238281 566.270325 9913.411133 577.27002 23681.839844 578.254333 52839.820312 578.270508 12699.719727 580.269775 10227.959961 593.264893 20574.730469 609.296204 82444.34375 END IONS BEGIN IONS TITLE=CCMSLIB00008851208 PEPMASS=364.19 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=IQAMDB NAME=Antofine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc(cc1)cc2c1c(CN3CCC[C@]3([H])C4)c4c5c2cc(OC)c(OC)c5 INCHI=InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1 INCHIAUX=NCVWJDISIZHFQS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851208 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851208 SCANS=1 165.070114 1727.95105 167.085434 1032.734009 177.069901 2209.538086 178.07692 1155.463989 179.086197 1880.322998 189.070526 1782.032959 190.077637 1292.777954 191.0858 2455.898926 194.072556 4292.893066 195.080872 5803.557129 202.078995 1026.342041 203.086304 2213.321045 205.064133 3530.780029 206.072556 2309.951904 207.079254 2044.457031 208.087433 3312.895996 209.096054 6173.940918 218.072815 1932.022949 219.08075 3690.329102 220.088394 6683.500977 220.098984 1091.892944 221.096146 9874.208984 221.106796 1769.057983 222.066864 2052.977051 222.103165 1875.928955 223.075699 10092.469727 223.086151 1425.814941 223.110458 1058.82605 224.083145 2399.37793 231.079803 1232.651978 232.088425 2014.988037 233.096039 4317.710938 234.067368 1017.52301 234.10437 2375.459961 235.075455 1636.265991 236.083221 4098.850098 237.091125 29545.830078 237.101517 4774.695801 237.125488 1207.161987 238.098816 9283.954102 238.109818 1781.920044 239.10733 1356.302979 248.083221 3313.99707 249.091278 11349.110352 250.09877 1686.446045 251.070801 6942.708008 251.106445 13793.429688 251.11673 2301.333008 252.114426 3814.827881 253.085724 1040.051025 261.091431 1156.19104 263.106934 3217.802002 264.115021 4140.023926 265.086273 15761.799805 265.098022 2462.514893 266.093658 4148.763184 267.101959 1485.686035 275.10672 2328.032959 279.101593 5517.785156 280.108582 2456.210938 281.117523 11541.599609 291.102753 1116.964966 295.132935 5698.795898 304.132843 1011.013977 348.151764 2257.364014 END IONS BEGIN IONS TITLE=CCMSLIB00008851209 PEPMASS=549.237 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=IQAMDB NAME=Apateline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(o3)c4c(CCN([C@@]4([H])Cc5ccc(Oc6c(O)ccc(C[C@@]7([H])NCCc(c8)c7cc3c8o2)c6)cc5)C)c1 INCHI=InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26+/m1/s1 INCHIAUX=AFGMWONXXNDGGE-FTJBHMTQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851209 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851209 SCANS=1 213.088638 10841.639648 248.101364 2199.163086 263.095703 2403.444092 264.075806 2540.273926 276.097748 2578.371094 280.094818 6082.416992 292.095947 2760.909912 294.110443 3857.708008 304.098145 2324.074951 305.124451 4869.180176 306.109772 6552.475098 309.130432 2115.448975 318.111938 2048.131104 319.118805 6367.525879 320.124908 3509.98291 321.121704 11293.230469 323.138214 2153.024902 335.137238 4629.560059 502.164581 4517.685059 516.177612 2650.045898 518.194336 3804.458008 532.210938 3484.211914 549.236938 2492.86792 END IONS BEGIN IONS TITLE=CCMSLIB00008851210 PEPMASS=268.133 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=IQAMDB NAME=Apomorphine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]12C3=C(C4=C(C2)C=CC(O)=C4O)C=CC=C3CCN1C INCHI=InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 INCHIAUX=VMWNQDUVQKEIOC-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851210 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851210 SCANS=1 115.054222 2611.596924 139.054138 1451.946045 141.070221 2148.156982 150.046066 801.375977 151.054626 2776.937988 151.062729 652.972229 152.062332 25233.0 152.070541 3898.488037 152.082596 989.756592 152.091187 904.253113 153.069458 2566.499023 163.054535 3883.809082 163.063507 831.135986 164.062134 5013.869141 164.071899 867.170105 165.070053 69242.523438 165.078903 10466.55957 165.095032 2873.716064 166.077698 1936.124023 167.085663 1328.761963 175.054398 1999.911011 176.062057 16514.640625 176.070724 2985.553955 176.082733 615.462219 177.068954 1134.762939 178.077911 7017.434082 178.08754 952.577087 179.085373 4815.698242 179.095062 717.705078 181.065308 1337.396973 187.054184 2339.062988 188.062378 4137.190918 188.072189 663.054382 189.070145 465034.5 189.07872 43617.210938 189.102249 21871.660156 190.077957 309615.1875 190.086639 31665.580078 190.109375 14107.299805 191.085678 232084.796875 191.09491 28389.359375 191.114212 10766.570312 192.056213 1121.687988 192.088669 1168.197998 194.071762 972.313477 200.062119 25800.179688 200.072021 4903.856934 200.090286 1068.857056 201.06987 35664.359375 201.079498 6138.804199 201.098145 1726.490967 202.077637 5516.425781 202.088654 1019.080017 205.06485 645.985291 207.079819 1044.401978 217.064392 748.336609 218.072845 10498.919922 218.081802 1987.590942 219.080322 4969.537109 219.088394 846.155579 219.092743 697.150024 221.060806 897.65387 END IONS BEGIN IONS TITLE=CCMSLIB00008851211 PEPMASS=356.185 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=IQAMDB NAME=Argemonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc([C@@H]2Cc3cc(OC)c(OC)cc3[C@H](C4)N2C)c4cc1OC INCHI=InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1 INCHIAUX=QEOWCPFWLCIQSL-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851211 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851211 SCANS=1 105.069504 2239.14209 107.049126 8333.308594 108.057182 2472.544922 115.054466 2942.294922 121.064537 4637.785156 131.049225 3679.269043 133.06488 3268.01001 135.044052 3544.993896 145.064697 4360.819824 147.067871 3048.145996 151.075241 21604.240234 151.083435 3015.362061 158.072571 7079.272949 159.06778 2345.987061 160.075745 21113.660156 160.084152 2603.491943 161.083618 4243.658203 162.091415 3921.064941 165.070053 6079.526855 165.090973 5885.812988 174.09079 2341.823975 175.075317 2004.926025 176.071152 2487.563965 177.069946 4559.916992 178.077682 9157.285156 179.085571 7149.429199 181.064911 3169.949951 188.070511 22146.890625 188.0802 3554.75293 189.069809 9766.192383 189.078354 15004.400391 189.088638 2752.958984 190.077698 12301.219727 190.086227 11742.94043 191.085693 16140.55957 191.094467 3980.314941 192.057037 2037.969971 192.093491 3694.555908 193.064713 5814.861816 193.101822 3163.913086 194.072784 6132.328125 195.080444 7858.949219 196.088623 3285.111084 201.069839 8517.019531 202.077957 9407.490234 203.085815 7267.242188 204.055969 2300.833008 204.101898 66834.226562 204.110764 9823.051758 204.131119 2756.282959 205.064758 11056.139648 206.072647 9266.575195 207.080627 31162.039062 207.089615 4680.258789 208.088104 29803.349609 208.097824 5326.347168 209.060074 2649.50708 209.09584 6368.686035 210.068024 2189.686035 217.064423 5310.14502 218.072571 23991.300781 218.082489 4627.380859 219.080338 45683.710938 219.09024 5919.797852 219.11113 2110.384033 220.052246 2181.12207 220.088089 53296.0 220.097351 7820.512207 220.12085 2310.824951 221.059921 8913.058594 221.095947 18404.539062 221.106277 2553.024902 222.068207 2670.406982 222.103912 3205.479004 223.075027 6753.376953 223.111618 11792.30957 224.082993 13223.5 224.093094 2214.940918 225.09111 5549.266113 231.080368 3935.224121 232.088455 10382.790039 233.059357 5667.658203 233.096039 28970.289062 233.105911 5229.366211 234.067184 10309.490234 234.103546 5924.117188 235.075378 64127.210938 235.08519 10832.330078 235.110336 4302.751953 236.08316 68266.109375 236.093307 10737.269531 236.117706 2745.585938 237.090973 10028.089844 238.098618 4133.651855 239.106812 20800.259766 239.117386 3342.89502 247.075531 20321.5 247.086624 3173.594971 248.083038 30202.849609 248.093216 4979.76123 249.054672 3673.35791 249.090744 26728.089844 249.100754 4602.180176 250.098938 49127.941406 250.109146 8362.574219 251.070114 5038.791992 251.106674 85003.171875 251.116943 12308.30957 252.077835 8584.404297 252.087799 2116.851074 252.114044 3150.856934 253.085663 4439.874023 253.121948 2090.418945 255.102844 2666.63501 261.091217 7257.262207 262.098785 8294.245117 263.070312 17006.310547 263.081116 2552.581055 263.106781 41561.519531 263.118011 6724.562012 264.077911 15094.0 264.088715 2444.657959 264.11377 3832.552979 265.085724 6211.240234 265.122253 3135.329102 266.093567 6267.547852 267.101532 27245.349609 267.111877 4849.624023 269.116943 3751.157959 277.085999 4085.058105 278.093658 16805.580078 278.10498 2265.816895 279.101593 110421.203125 279.112183 15982.719727 279.134827 4723.937012 280.072784 3280.064941 280.107391 3388.001953 281.117065 8313.818359 282.124451 3148.437988 283.096222 2181.689941 293.117554 6312.041992 294.088928 2296.985107 294.125061 14836.25 294.136047 2633.417969 295.096497 14562.200195 295.107391 2726.885986 309.11264 5969.920898 310.120361 2711.870117 324.123138 2045.753052 340.154572 2043.66394 END IONS BEGIN IONS TITLE=CCMSLIB00008851212 PEPMASS=314.175 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=IQAMDB NAME=Armepavine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCC2=CC(OC)=C(OC)C=C2[C@@H]1CC3=CC=C(O)C=C3 INCHI=InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m0/s1 INCHIAUX=ZBKFZIUKXTWQTP-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851212 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851212 SCANS=1 102.049286 4565.655762 103.057167 42845.039062 103.064003 5608.922852 105.036423 3642.263916 105.072922 32157.470703 105.080223 4277.061035 106.044212 2166.870117 107.052353 659577.8125 107.059105 16791.939453 107.06691 23495.380859 107.076584 27744.070312 108.05986 6832.688965 115.057617 49607.820312 115.064949 6761.550781 116.065498 10613.379883 117.060318 2494.072021 117.073387 19689.619141 117.080666 3070.864014 118.044701 4574.263184 119.052704 15668.730469 119.060883 2103.967041 119.089027 2078.219971 120.06073 8060.393066 121.031868 3945.798096 121.068283 31062.099609 121.075943 4672.831055 123.083984 3517.719971 127.058022 42479.46875 127.065628 5990.336914 128.065689 18779.339844 128.072433 2908.407959 129.073441 10442.719727 130.045044 2466.685059 131.053009 65295.179688 131.060776 7708.490234 131.077271 4138.87207 132.084839 4267.246094 133.032455 2532.009033 133.068665 16748.810547 134.076263 2765.143066 135.047913 9989.77832 135.08432 4073.440918 136.055771 8042.244141 137.06369 2713.281006 141.07399 4369.248047 142.045242 2022.660034 143.053238 24924.179688 143.061508 3426.996094 144.061111 17466.580078 144.069611 2791.166016 144.084961 3869.976074 145.069 32566.650391 145.076981 4245.498047 145.09288 3041.738037 146.076767 13679.349609 147.048477 3051.60498 147.084549 2697.008057 148.079681 4455.955078 149.064056 3814.292969 149.088028 2723.219971 150.071762 2731.48999 150.096054 2368.676025 151.079773 31246.800781 151.088287 4785.209961 152.066727 5818.020996 153.074448 6724.259766 154.081635 2173.115967 155.08989 2887.008057 157.069733 6358.115234 158.077347 30857.580078 158.08551 4523.282227 159.048721 20165.789062 159.057861 2883.446045 159.084808 5421.499023 160.080383 6561.078125 161.064453 10353.509766 161.088226 6243.188965 162.072372 2326.635986 162.096039 3529.579102 163.080231 16203.19043 163.089127 2733.60498 165.074661 20557.880859 165.08284 2520.447998 165.095764 5543.268066 166.082672 7342.471191 167.090363 9621.194336 169.069534 2902.49292 169.105743 2227.543945 170.077194 2454.410889 174.072723 14876.150391 174.080795 2176.693115 174.096664 5178.51416 176.067444 2673.764893 176.08815 2027.602051 176.112396 2176.808105 177.075089 6904.480957 177.08313 2560.36499 178.082977 13135.290039 178.091888 6060.934082 179.090698 20700.609375 179.099518 4111.393066 181.070114 30257.949219 181.079269 4586.365234 181.105896 4553.563965 182.077988 16433.349609 182.087082 2771.821045 183.085663 4819.424805 185.101364 3326.487061 189.075821 6469.973145 189.096848 2777.415039 190.083191 6215.714844 190.091751 6416.540039 191.090912 15008.769531 191.100037 3039.020996 192.107285 5100.170898 193.070038 3477.042969 193.106689 2650.458008 194.078308 31014.960938 194.087479 4859.623047 195.085999 17418.820312 195.094864 2966.12207 196.093674 4429.01123 197.065292 3939.350098 197.102005 10932.790039 198.073257 5688.786133 201.075806 3260.062988 202.083176 3975.400879 203.091339 5116.557129 205.070663 3279.187012 206.078506 3324.956055 207.086578 23876.220703 207.096115 4140.658203 208.094421 6746.826172 209.065445 4183.74707 209.10199 20059.550781 209.111252 3345.4021 210.073776 16136.280273 210.08313 2521.833984 211.081268 6493.431152 213.097137 7692.799805 218.078995 3379.910889 219.086609 8791.46582 220.094666 4906.651855 221.065811 2219.452881 221.102692 7310.983887 222.074066 9483.556641 223.081863 9535.178711 224.089981 9685.523438 225.097702 22439.25 225.107773 2616.488037 235.082245 4670.805176 236.089905 7328.380859 237.097916 45850.988281 237.108566 7403.151855 237.128372 2227.083984 239.114487 2598.478027 240.121277 3370.38501 241.092621 3775.840088 251.114029 5134.546875 252.121796 3043.572998 253.093369 5661.400879 268.117493 8068.896973 298.142426 2323.864014 END IONS BEGIN IONS TITLE=CCMSLIB00008851213 PEPMASS=284.084 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=IQAMDB NAME=Asiaticumine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OCC(c1c2ncc(cc(OCO3)c3c4)c4c2ccc1)O INCHI=InChI=1S/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2 INCHIAUX=YMXGETAKQNEFRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851213 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851213 SCANS=1 151.049927 20547.189453 152.057343 34061.691406 153.061279 7770.897949 178.060135 24760.650391 179.067795 18787.509766 180.075638 29426.779297 236.063797 22777.599609 237.071945 67662.46875 238.079346 20432.599609 266.073792 15962.820312 END IONS BEGIN IONS TITLE=CCMSLIB00008851214 PEPMASS=268.133 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=IQAMDB NAME=Asimilobine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]12C3=C(C(C=CC=C4)=C4C2)C(OC)=C(O)C=C3CCN1 INCHI=InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m0/s1 INCHIAUX=NBDNEUOVIJYCGZ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851214 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851214 SCANS=1 102.046249 119.510399 115.053825 465.374298 126.04837 153.281296 127.052582 125.708 127.056007 137.717407 128.062042 836.897217 128.070679 119.304901 139.054001 340.222107 140.062195 207.844803 141.069733 461.108093 151.053329 567.039978 151.062866 122.185303 152.062225 2248.667969 152.071274 353.227509 152.088974 118.6875 153.069839 689.0177 153.079102 195.803207 154.077911 166.3125 155.049789 262.07019 155.084579 206.175003 163.055573 111.444702 164.062515 792.538208 164.071655 153.001602 165.069443 17886.759766 165.078293 3432.156982 165.089981 613.489624 165.099274 798.184326 165.115707 151.677704 165.12616 285.781799 165.137527 251.678207 165.151779 165.166702 166.07251 186.011093 166.078247 600.624878 166.086212 174.0681 167.084976 289.915985 175.0522 104.502998 176.061752 841.385925 176.070145 154.290207 177.069962 348.996613 178.077484 6582.039062 178.085953 1214.364014 178.098969 212.128204 178.108093 253.050003 178.135605 115.4571 179.085205 8914.320312 179.107925 310.542786 179.116699 360.709503 179.140274 135.106003 179.145126 106.0662 179.156311 138.410706 180.058609 141.958405 180.09256 752.965515 180.098785 383.055786 180.103622 103.684998 181.063782 524.339111 181.074127 151.086395 188.06279 341.820892 189.069672 32766.269531 189.078796 5838.033203 189.101624 1498.619995 189.136948 438.931305 189.156998 186.5047 189.172409 152.0345 190.077286 16363.349609 190.086136 3093.811035 190.098999 664.40033 190.109283 722.668823 190.137833 247.803406 190.15123 211.742599 190.165253 140.403595 190.182388 109.547096 191.085098 10075.75 191.094437 2049.333008 191.106323 421.844208 191.116196 363.208313 191.144409 151.139603 191.156937 158.173599 192.05777 113.453598 192.093842 600.843872 192.10463 124.604202 193.064743 484.606903 193.071564 105.233597 193.10141 103.0952 194.07074 158.443207 200.061707 545.4021 200.071701 101.9561 201.069397 1085.276001 201.078995 266.753998 202.077988 678.903076 202.088104 117.793602 203.084244 581.707886 204.093063 275.47171 205.064087 120.145798 205.100586 164.991898 207.080185 1763.395996 207.090302 330.639191 208.087921 880.833984 208.098236 149.529495 213.068954 254.571701 215.085068 139.0625 217.064392 843.203308 217.074631 162.507294 218.071762 657.70813 218.08284 164.582306 219.080032 150.063995 220.087326 242.104202 221.057114 133.859695 235.07338 159.520798 235.078629 102.385002 236.082336 131.519196 236.086838 117.595596 END IONS BEGIN IONS TITLE=CCMSLIB00008851215 PEPMASS=338.102 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=IQAMDB NAME=Atheroline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(C(c(ncc2)c3c2cc(OC)c(OC)c43)=O)c4c1 INCHI=InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3 INCHIAUX=VITQCDLNBVTCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851215 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851215 SCANS=1 153.057678 9921.061523 166.065247 9785.116211 167.074112 16128.870117 168.080917 7248.834961 178.065308 23229.109375 179.073059 11492.339844 180.080872 17867.029297 181.052094 8886.929688 181.064087 5138.753906 190.06514 23732.199219 191.072968 18557.439453 192.082336 5007.652832 194.060165 12495.919922 195.068008 18922.119141 196.075882 147331.796875 196.085281 16852.5 196.105453 5766.494141 205.05217 8209.457031 206.06012 122174.5 206.069595 17413.160156 207.069 64024.460938 208.075867 87208.71875 208.085571 12613.280273 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276.065643 15201.0 277.073303 5636.158203 278.045044 5911.471191 278.080963 5244.157227 279.052734 154186.796875 279.063721 18261.970703 279.087158 6854.823242 280.060638 144320.59375 280.071716 19384.220703 280.094696 5933.312988 290.044708 27797.740234 291.052673 32759.380859 291.064331 5052.475098 292.06073 323503.90625 292.071014 28230.910156 292.100037 15672.740234 294.076202 33480.308594 294.087738 6314.512207 304.060638 5143.410156 306.076141 38508.550781 306.087982 6546.736816 307.049164 41313.929688 308.055267 23630.039062 322.070862 33840.191406 END IONS BEGIN IONS TITLE=CCMSLIB00008851216 PEPMASS=310.181 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=IQAMDB NAME=Atherosperminine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc(cc1CCN(C)C)c(OC)c2c1ccc3c2cccc3 INCHI=InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 INCHIAUX=UZZFAUDNCIFFPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851216 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851216 SCANS=1 115.054283 2663.514893 115.061264 411.14209 127.054306 2442.72998 128.062057 7461.599121 128.070084 1179.60498 139.054688 956.633301 140.061325 589.136597 141.069931 3644.962891 141.078125 412.545288 142.078323 692.094727 151.054123 1922.682983 152.061951 7387.259766 152.070923 1020.614014 153.069733 6018.60791 153.078247 933.50177 154.077332 805.116089 155.049866 987.75769 155.085312 1275.043945 163.053253 533.044312 164.06163 2099.585938 165.069977 55645.828125 165.078552 7092.870117 166.077103 5529.895996 166.085266 998.101929 167.085571 3543.176025 167.094849 596.51062 175.054031 504.949005 176.062256 6205.589844 176.071579 1012.085022 177.070068 22005.939453 177.078903 2992.608887 177.097443 744.374695 178.077713 210216.09375 178.086639 21425.390625 178.108383 7507.230957 179.085602 287049.90625 179.094116 25352.220703 179.116821 10972.030273 180.056778 3438.593994 180.065582 598.545898 180.088898 9045.869141 180.097351 1988.910034 181.064545 5410.172852 181.074905 757.502014 182.0728 409.240387 187.053757 915.631714 188.061264 937.330017 189.069916 175855.0 189.07869 19243.369141 189.098633 7011.945801 190.077682 103966.398438 190.087372 12340.360352 190.106461 4145.296875 191.085556 315517.40625 191.094269 27871.529297 191.117722 12420.769531 192.05661 4342.703125 192.066132 648.177612 192.091904 15907.740234 192.102921 2074.649902 192.114059 697.725281 192.123611 765.582092 193.064621 25379.769531 193.073425 3913.312012 193.087585 890.103027 193.101089 32971.179688 193.110947 4950.048828 193.130432 1762.199951 193.160736 459.314789 194.072372 4363.257812 194.082611 569.452576 194.10817 2842.581055 194.120453 456.675995 195.080719 3569.629883 195.08989 628.892883 200.061401 1423.156982 200.066879 586.20752 201.069641 25865.720703 201.079285 4322.921875 201.103271 702.49292 202.077637 98762.328125 202.086945 13463.379883 203.085495 136268.40625 203.094925 17296.550781 203.115295 5528.617188 204.056839 665.391479 204.093201 15414.780273 204.10437 2304.053955 205.064728 41287.699219 205.074112 5329.374023 205.101151 16176.05957 205.111511 1550.43396 205.131287 658.68042 206.072372 12199.519531 206.082245 1910.957031 206.107986 1445.965942 207.042419 542.979675 207.080399 150164.5 207.090271 17243.029297 207.110641 5796.771973 208.084885 5361.441895 208.093872 913.37677 208.098831 567.622925 209.060379 961.189514 213.06987 3386.6521 214.077072 4097.375 214.086868 863.119873 215.085587 9612.28418 215.095444 1845.963013 215.116364 415.821289 216.056564 421.124115 216.092545 522.325623 217.064865 49413.960938 217.074738 7453.805176 217.100006 2295.315918 218.072525 49777.71875 218.081985 7553.191895 218.106369 1702.209961 219.080261 102852.398438 219.09021 12999.339844 220.051407 5992.168945 220.061966 769.369019 220.087692 8996.411133 220.098511 1482.119995 220.112808 576.292114 221.059464 38639.050781 221.069138 5517.708008 221.095932 35031.839844 221.106125 5173.586914 221.126724 1130.277954 221.168457 435.253693 222.065552 2381.7771 222.103531 6696.234863 222.114929 1070.407959 223.074631 478.315002 231.080093 22391.390625 231.090271 3156.908936 231.11467 876.919678 232.08728 2604.461914 232.096985 712.536377 233.059341 10419.980469 233.069626 1487.743042 233.096024 27721.150391 233.105301 4384.154785 233.12645 1049.999023 234.067459 6021.01123 234.079132 1224.600952 234.103729 24793.429688 234.113113 4268.579102 234.127899 888.747375 234.139343 1052.505981 235.075363 150739.796875 235.084793 19122.300781 235.108429 6670.919922 236.078995 5346.753906 236.095306 428.311615 247.076431 1078.228027 248.082947 959.83429 249.09079 24663.550781 249.101822 4634.618164 249.118057 824.372681 249.128128 735.023621 250.098648 9945.353516 250.1091 1772.067993 265.119659 569.317688 END IONS BEGIN IONS TITLE=CCMSLIB00008851217 PEPMASS=326.175 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=IQAMDB NAME=Atherosperminine N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[N+](C)([O-])CCC1=CC(OC)=C(OC)C2=C1C=CC3=CC=CC=C23 INCHI=InChI=1S/C20H23NO3/c1-21(2,22)12-11-15-13-18(23-3)20(24-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 INCHIAUX=HIGPYKBZLWYMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851217 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851217 SCANS=1 115.053932 1805.80603 127.054253 1473.131958 128.062347 6787.148926 128.071259 1039.686035 141.069962 2526.613037 151.054825 1593.965942 152.062378 5342.865234 153.069855 3256.782959 155.049698 1198.405029 155.085831 1020.130981 164.06218 1866.999023 165.070053 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12304.349609 202.106186 3447.748047 203.08577 134067.90625 203.094925 16984.849609 203.118088 5978.084961 204.093231 14985.25 204.102951 2678.968018 205.065186 35526.011719 205.074478 6507.578125 205.101242 16992.75 205.112152 2281.164062 206.072449 10219.849609 206.082428 1781.729004 206.108337 1385.105957 207.08075 170562.59375 207.089584 21146.529297 207.112991 8735.923828 208.086609 3867.864014 213.069824 2549.291992 214.07753 4133.623047 215.086014 9061.25293 215.096848 1612.871948 217.065063 54253.730469 217.075546 9572.672852 217.097244 3013.101074 218.072906 49374.261719 218.083054 7982.22998 218.10672 2447.467041 219.080597 130807.203125 219.090454 18162.150391 219.111023 6235.746094 220.052429 4282.899902 220.088089 9334.575195 220.098129 1964.119019 221.060028 38871.261719 221.069382 7201.873047 221.096222 41474.761719 221.106522 6879.083008 221.126282 1985.520996 222.067307 2243.733887 222.103912 8552.917969 223.075684 2083.501953 231.080627 19822.179688 231.090469 3750.559082 232.088577 3656.176025 233.059418 10142.799805 233.069122 2089.033936 233.095978 31421.599609 233.10553 5947.621094 233.131668 1553.53894 234.067978 4913.176758 234.104095 33983.230469 234.113998 6385.154785 234.134003 1535.23999 235.075714 198015.296875 235.085464 24574.210938 235.107407 10875.910156 236.080048 2623.096924 249.091248 26949.679688 249.101929 5388.187012 249.116882 1329.022949 249.127686 1311.137939 250.098984 13106.549805 251.069504 1635.483032 265.122009 1793.360962 END IONS BEGIN IONS TITLE=CCMSLIB00008851218 PEPMASS=609.295 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=IQAMDB NAME=Berbamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1ccc(C[C@]2([H])c3c(Oc4c(OC)cc5c6c4)c(OC)c(OC)cc3CCN2C)cc1Oc7ccc(C[C@]6([H])N(CC5)C)cc7 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851218 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851218 SCANS=1 132.081009 1364.720947 133.088623 1382.67395 137.059708 1332.051025 145.087082 1418.375 146.097122 3534.950928 148.075806 1532.529053 151.073975 1044.473022 159.079758 1169.489014 160.075333 1100.047974 162.09108 3161.364014 163.075394 1106.156006 174.091568 21212.859375 174.101242 2813.010986 175.09993 2280.291016 176.070053 1461.081055 176.106674 7957.962891 176.115799 1372.166992 177.078949 2122.541992 178.084976 1362.654053 189.115463 1019.026978 190.086411 4778.964844 191.094009 3442.656006 192.101883 14344.80957 192.111343 2319.681885 204.101501 2267.299072 206.117569 1067.401978 208.095734 1078.44104 211.073654 1478.446045 213.089706 1716.715942 223.07605 1165.535034 225.090836 1908.988037 227.107117 1371.473999 237.093216 1098.666016 239.104614 1461.256958 334.14328 1078.634033 335.150818 1352.05896 338.137482 1384.682007 340.153198 1612.671997 350.137329 1880.166992 363.171265 2157.439941 364.177856 2187.070068 365.149841 1115.712036 365.185822 1951.859009 366.158203 1029.703979 366.168701 1386.81897 379.164062 1860.120972 379.172607 1175.553955 381.180847 38243.511719 381.194489 6049.821777 381.212067 1403.327026 381.224884 1183.645996 382.185669 1956.897949 383.196838 1027.755005 385.139923 1243.297974 386.172913 1156.503052 416.185669 1103.334961 502.201691 1069.472046 520.188965 1073.077026 532.211731 1629.628052 534.225647 1341.176025 535.209412 1139.416016 546.226868 2844.245117 548.205811 1791.100952 550.22168 2595.694092 562.221619 2983.053955 562.234558 1121.366943 563.253357 1343.373047 566.25293 3143.907959 578.253113 3912.906982 579.250916 1296.043945 593.260559 1295.659058 609.294556 5588.008789 609.311646 1270.25 END IONS BEGIN IONS TITLE=CCMSLIB00008851219 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Berberine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc(cc1)c(OC)c2c1cc(c3c(CC4)cc5c(OCO5)c3)[n+]4c2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851219 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851219 SCANS=1 191.073196 6904.486816 192.080734 4476.758789 204.080688 11747.610352 205.088516 4887.335938 216.080811 4391.630859 217.088928 8010.054199 219.067688 11281.709961 220.075989 22406.529297 222.091354 4323.522949 232.075775 8407.525391 233.083862 13017.25 234.091324 26850.949219 235.062729 10177.519531 235.098862 7642.38623 245.084305 5791.578125 246.091675 12840.419922 247.06279 6508.472168 247.098785 4242.137207 248.070953 29726.0 248.0811 4461.061035 249.078384 27741.179688 250.086258 15125.709961 260.071045 12459.540039 261.07843 11240.80957 262.086304 46875.929688 262.096985 8028.138184 263.057953 56026.359375 263.068542 9245.948242 263.094574 34438.039062 264.102173 22780.070312 274.086548 24295.820312 275.058197 5853.045898 275.094116 32007.859375 275.104675 5711.817871 276.065735 8153.376953 276.102325 12469.660156 277.073547 53483.960938 277.08371 9080.969727 278.081604 450697.59375 278.092102 25429.740234 278.120209 18234.900391 279.084625 19187.480469 288.065369 7668.888184 289.073761 20989.130859 290.08136 44739.328125 290.092346 6141.512207 291.088715 12342.389648 292.097046 165581.703125 292.107483 23565.910156 292.132843 6581.397949 293.100372 8012.524902 303.052582 6784.923828 304.097534 106759.101562 305.068695 9400.691406 305.10025 5429.569824 306.076813 26001.230469 318.076477 222462.0 318.087769 27668.490234 318.113403 9622.483398 319.079346 12708.849609 320.091919 163065.296875 320.103302 17279.710938 320.129456 6429.287109 321.095703 8183.509766 END IONS BEGIN IONS TITLE=CCMSLIB00008851220 PEPMASS=362.175 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=IQAMDB NAME=10-beta Antofine-N-oxide [M-H2O+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc(cc1)cc2c1c(C[N@@+]3([O-])CCC[C@]3([H])C4)c4c5c2cc(OC)c(OC)c5 INCHI=InChI=1S/C23H25NO4/c1-26-15-6-7-16-18(10-15)20-12-23(28-3)22(27-2)11-19(20)17-9-14-5-4-8-24(14,25)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-,24+/m1/s1 INCHIAUX=MUSNTDDWXDJEFG-SHACYNPGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851220 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851220 SCANS=1 133.072647 103.074997 183.104996 536.115784 183.116302 104.333298 190.851242 60.125 195.103928 155.083298 195.114548 61.89286 220.112259 183.375 224.104797 214.135895 224.110703 64.025002 233.11763 317.583313 245.122696 397.660004 246.095642 79.041656 246.124771 223.636597 257.122528 172.0 257.135101 68.03125 258.091919 139.225006 258.099609 98.160713 261.079468 74.25 261.094543 66.0625 261.117798 202.75 261.129181 64.120773 270.130493 133.554703 273.111542 236.071396 273.115784 232.580002 273.126099 95.5 274.087219 178.024994 274.098755 78.347221 274.12207 2375.099121 274.13501 457.515594 274.146881 66.920464 274.157623 97.175003 274.412537 70.75 275.093262 445.75 275.106628 83.523552 275.129486 122.125 275.139923 62.083328 276.1008 450.142212 285.113953 332.226807 285.12793 136.725906 286.121155 147.041 287.130493 590.167419 287.145782 141.859695 288.13446 191.897095 288.140289 430.448792 288.148193 118.165802 288.15567 74.5 289.084747 138.800003 290.115143 173.090897 290.124329 82.0 300.139893 80.166656 301.108337 88.008331 302.082794 74.375 302.115936 1319.737061 302.126801 244.511597 302.132202 129.304794 302.142487 60.240379 302.157318 125.560501 303.124969 2811.97998 303.13797 513.591919 303.152893 110.719299 303.160675 88.08696 303.167297 80.003571 303.44104 97.339287 304.094971 290.001801 304.127899 294.142914 304.143005 78.25 314.112823 121.031303 316.132965 1658.347046 316.142456 241.330902 316.147064 228.2117 316.156555 60.96983 316.175018 73.160713 318.11084 400.729004 318.120087 199.625 318.149536 1053.01001 318.158173 253.272202 318.181213 75.720238 319.118561 194.570602 319.129852 151.112503 319.13913 64.0 331.121796 136.361099 332.123688 265.561005 332.128113 79.242653 332.138367 98.633331 344.125214 190.375 346.144073 3775.724121 346.171844 159.306198 346.184509 156.440002 346.192047 104.090897 346.239227 64.556038 END IONS BEGIN IONS TITLE=CCMSLIB00008851221 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Bisnorargemonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1[C@@H]2C3=C(C=C(OC)C(O)=C3)C[C@H]1C4=CC(OC)=C(O)C=C4C2 INCHI=InChI=1S/C19H21NO4/c1-20-14-4-10-6-16(21)19(24-3)9-13(10)15(20)5-11-7-18(23-2)17(22)8-12(11)14/h6-9,14-15,21-22H,4-5H2,1-3H3/t14-,15-/m0/s1 INCHIAUX=JLYWCHLTLCGOMW-GJZGRUSLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851221 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851221 SCANS=1 108.057137 6303.481934 115.055092 7416.048828 122.036133 11280.19043 131.049164 6705.740234 134.06015 7321.425781 136.052048 5541.712891 137.059799 29267.730469 137.067642 5005.664062 147.067978 35059.871094 147.07605 5091.584961 148.075714 22854.619141 151.054428 14179.360352 151.075348 15057.009766 152.062088 10823.610352 153.069901 8152.480957 155.085556 7553.868164 162.054962 8408.646484 165.069946 116819.0 165.078644 14403.269531 166.077744 75280.257812 166.086533 10535.509766 167.085449 16028.580078 168.056686 9225.950195 175.062698 82458.421875 175.071823 10660.759766 176.062073 75401.851562 176.070114 44745.730469 176.080826 6751.866211 177.070816 317378.6875 177.100937 13988.469727 178.077637 14861.219727 179.08551 9569.311523 181.064774 14206.490234 182.072403 5856.998047 183.081558 35095.691406 189.069901 8797.760742 190.086319 152676.796875 190.095306 18120.140625 190.114166 6748.292969 191.0858 5459.456055 193.064789 76490.320312 193.07338 9935.694336 194.072754 270142.90625 194.081177 23130.509766 194.105057 12698.080078 195.080414 47344.378906 195.089767 7118.246094 196.05191 6957.296875 197.059601 10254.679688 204.056885 33122.328125 204.066177 5964.929199 205.064941 286068.5 205.073624 21132.509766 205.098114 13667.950195 206.072556 36393.769531 206.081909 5954.745117 207.080215 11068.110352 209.095398 10969.900391 210.067535 12119.629883 211.075424 113890.5 211.084702 14293.320312 211.104858 5237.293945 219.080139 7508.028809 221.059738 99826.34375 221.068863 12763.400391 221.090195 5305.236816 222.067673 227576.296875 222.076447 24508.130859 222.10228 11718.969727 223.075409 100241.398438 223.085114 14407.919922 223.105774 5220.621094 224.08313 5897.175781 225.092361 26330.160156 226.100006 11532.009766 227.071884 11110.839844 233.059616 29652.75 233.06929 5867.999023 234.067307 30033.380859 234.076645 5861.835938 235.075394 12423.429688 236.083313 7688.442871 237.091034 101114.101562 237.101288 13671.990234 237.122391 5143.895996 238.064133 11554.110352 239.071442 91330.007812 240.077988 5236.198242 249.054443 9713.901367 250.062454 134298.296875 250.072357 15571.94043 250.095016 6291.60791 251.070358 103065.296875 251.080261 12728.870117 251.106003 5335.743164 253.085907 18471.820312 254.093826 32919.589844 254.103409 6800.75293 255.088943 6980.667969 264.077911 6543.798828 265.085876 70940.492188 265.096313 9517.611328 266.09375 15600.790039 267.065125 15980.019531 281.080414 7320.831055 282.088745 7941.60791 END IONS BEGIN IONS TITLE=CCMSLIB00008851222 PEPMASS=567.249 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=IQAMDB NAME=Bisnoraromoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC(CCN[C@@]2([H])Cc3cc(Oc4c(O)ccc(C[C@@]5([H])NCCC6=C5C=C(O7)C(OC)=C6)c4)ccc3)=C2C7=C1O INCHI=InChI=1S/C34H34N2O6/c1-39-29-16-21-8-10-35-25-13-20-6-7-27(37)28(15-20)41-23-5-3-4-19(12-23)14-26-32-22(9-11-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-7,12,15-18,25-26,35-38H,8-11,13-14H2,1-2H3/t25-,26+/m1/s1 INCHIAUX=SJFUMISGFIYGQS-FTJBHMTQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851222 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851222 SCANS=1 107.048965 1436.166992 117.070908 813.782898 119.048828 860.889099 121.06469 782.568115 123.044029 854.875977 131.049759 972.85321 132.080872 1103.578979 134.060394 750.619629 137.059708 981.791687 145.06543 1114.802002 146.059784 1683.760986 148.076187 1287.922974 159.0802 1339.833984 160.076187 1329.540039 161.059433 1031.750977 162.054642 1594.008057 162.091354 5270.695801 163.061935 948.68512 164.070618 1045.817993 175.075745 810.523071 176.070389 1460.327026 177.078049 1637.119995 178.086105 7038.858887 178.095352 1320.093994 191.093018 980.540527 194.08136 1691.652954 199.075516 2943.705078 207.079941 1506.984985 208.08844 789.52832 211.075974 1844.72998 213.090591 4290.347168 213.101242 763.286377 223.073975 920.000793 224.083221 817.184082 225.09079 2317.785889 227.106506 918.503296 235.075684 1391.911987 236.081146 902.437927 236.085678 795.927979 237.090942 1587.781982 250.098694 1327.527954 251.071259 1793.879028 251.107559 838.125977 252.077332 787.814575 252.114212 1159.149048 253.085403 1320.083008 266.093414 2069.478027 267.101318 1642.428955 306.112061 773.894287 307.109283 1529.671021 312.122253 1048.374023 321.122955 1231.312988 322.130554 1185.130005 323.138306 1534.435059 339.134216 7172.561035 345.112762 964.847107 359.127808 2195.455078 374.153168 776.200989 376.154175 1055.20105 504.179993 1536.328979 506.195282 790.057129 518.194519 2033.64502 518.203613 926.89801 534.190369 772.028076 535.221558 1372.557983 550.221802 1993.228027 567.249512 1591.157959 END IONS BEGIN IONS TITLE=CCMSLIB00008851223 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Boldine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(C[C@@]2([H])N(CCc3c2c4c(OC)c(O)c3)C)c4c1 INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m1/s1 INCHIAUX=LZJRNLRASBVRRX-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851223 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851223 SCANS=1 141.070084 427.326813 151.053833 497.0625 152.060394 344.64209 153.065552 234.245697 155.084244 479.155792 165.069733 5158.573242 165.079544 793.886414 166.077469 1785.387939 166.087677 430.555786 167.084763 291.260315 168.056442 739.00061 168.085571 215.027405 169.065186 518.226013 176.061188 2402.782959 176.071274 449.1875 177.069382 8100.435059 177.078217 1563.437988 177.098251 298.178589 178.075134 259.556793 179.085358 457.79361 180.092743 388.125 181.062698 248.760101 181.102417 351.410187 182.077026 251.668106 183.081253 1009.784973 184.048691 414.315796 189.069061 698.398682 192.090652 215.432098 193.064026 1057.189941 194.072174 11738.799805 194.082199 2277.333984 194.096191 379.190491 194.105896 268.0 195.080246 792.905273 196.054291 305.111511 197.061462 516.820312 201.053238 286.570587 201.058472 247.827301 204.054901 762.111084 205.064621 6191.394043 205.075806 712.81012 205.097794 215.146698 207.083069 418.091309 209.09465 272.144012 210.066254 281.308807 211.07457 3193.285889 211.085556 368.272186 218.070129 375.597687 221.058456 2223.76001 221.068329 339.713104 222.066696 2690.575928 222.075729 575.351685 222.082108 268.00531 223.068527 234.708298 223.075851 1019.960022 223.086014 265.656586 224.079956 213.454498 225.05513 202.197601 225.091263 640.474304 237.092056 981.066711 239.07077 2515.115967 239.082321 343.667786 249.055222 468.430603 250.061707 257.979187 251.073563 791.058594 254.092636 244.520798 265.083649 334.928589 267.063995 806.66748 267.072906 224.729004 268.075104 201.375 298.106201 232.034103 END IONS BEGIN IONS TITLE=CCMSLIB00008851224 PEPMASS=653.321 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=IQAMDB NAME=Calafatine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(C[C@@]2([H])c3c(Oc4c(OC)cc5c6c4)c(OC)c(OC)cc3CCN2C)ccc(OC)c1Oc7ccc(C[C@@]6([H])N(CC5)C)cc7 INCHI=InChI=1S/C39H44N2O7/c1-40-16-14-24-20-32(43-4)33-22-28(24)29(40)18-23-8-11-27(12-9-23)47-38-31(42-3)13-10-26(36(38)45-6)19-30-35-25(15-17-41(30)2)21-34(44-5)37(46-7)39(35)48-33/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30+/m1/s1 INCHIAUX=YMMSLIOFAQYUJQ-IHLOFXLRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851224 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851224 SCANS=1 146.09584 3465.950928 151.074829 3628.36792 162.091522 2031.68396 167.070007 2780.558105 174.091171 11547.599609 174.099335 2287.714111 175.098953 3997.288086 176.106689 6320.326172 179.070724 2749.409912 188.106995 2118.543945 190.086395 3732.794922 191.093842 4645.834961 192.101227 4049.970947 255.100647 4686.009766 269.116669 2418.274902 308.127136 2093.295898 336.158508 2369.101074 340.152069 2270.191895 367.165283 2412.633057 379.165802 2495.179932 381.180786 10684.55957 383.196655 2190.324951 426.170349 2049.389893 440.186218 2136.623047 456.21698 4313.236816 576.23761 3100.309082 579.237793 2269.745117 592.231384 3173.916992 594.24884 3046.897949 606.247131 3791.440918 607.277527 2338.77002 610.278198 3051.37793 622.279907 7026.687988 623.275696 2017.093018 637.291626 2137.537109 653.322693 8072.65918 END IONS BEGIN IONS TITLE=CCMSLIB00008851225 PEPMASS=205.076 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=IQAMDB NAME=Canangine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C12=C(C3=NC=CC4=C3C2=NC=C4)C=CC=C1 INCHI=InChI=1S/C14H8N2/c1-2-4-11-10(3-1)13-12-9(5-7-15-13)6-8-16-14(11)12/h1-8H INCHIAUX=KIVUUVOREYMMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851225 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851225 SCANS=1 100.017967 765.693176 100.024391 89.33654 101.037941 408.283203 101.041039 131.447098 101.046684 84.050179 102.034103 534.350708 102.039978 78.120193 103.028511 184.099304 103.052345 55.390629 104.049973 310.439697 104.057312 119.131599 114.046272 156.721497 115.056732 105.1744 117.055855 53.503288 117.266251 69.398033 123.009529 58.94643 125.038696 2074.180908 125.041328 72.003288 125.045959 289.644104 125.055824 66.121407 125.064507 67.599998 126.034477 101.790298 126.044968 113.222603 126.052422 50.25 127.029915 239.944702 127.055313 201.183701 128.050018 839.322571 128.056229 106.9132 129.043381 104.500397 139.041473 81.543266 141.057449 103.093803 149.039764 1128.151001 149.046768 151.029602 149.999863 71.70417 150.032394 132.086502 150.035248 69.583344 150.046692 3368.087891 150.055222 495.467804 150.066528 68.115784 150.074356 103.167702 151.041275 529.822815 151.054703 5402.844238 151.06279 843.264709 151.072403 148.777893 151.078369 103.4375 151.083649 141.074799 151.520325 56.6875 152.049515 2263.062012 152.05925 502.792603 152.064133 90.920029 152.069473 73.742416 152.432617 63.022499 152.547073 54.64204 153.044769 144.3125 153.056641 665.049622 153.05928 54.23558 153.066711 82.520409 154.042847 58.055561 154.054367 125.285301 164.050217 463.930115 164.058731 104.667999 165.046448 115.622803 165.056198 252.9944 166.051544 117.408302 175.04303 365.010498 175.049774 105.550003 176.049667 2489.488037 176.058823 401.814087 176.069489 73.395844 176.0755 82.011108 176.083694 57.228409 177.045166 390.959503 177.057739 6078.995117 177.067657 638.572021 177.080002 142.282104 177.088379 192.149994 177.129517 54.8288 178.052231 583.859314 178.06488 1449.416016 178.074127 317.305511 178.085419 68.609596 178.090103 52.51136 179.043213 62.091911 179.060669 794.959778 180.000061 157.0 190.053574 109.153801 202.052109 418.609589 202.062332 59.23547 203.043884 58.5 203.061417 3350.960938 203.070129 508.053589 203.085007 70.429848 203.09552 84.429878 204.068497 2157.52002 204.077576 513.460205 204.091843 91.195557 204.101273 58.0625 204.48851 89.74395 205.035751 109.013901 205.076431 3496.680908 END IONS BEGIN IONS TITLE=CCMSLIB00008851226 PEPMASS=595.281 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=IQAMDB NAME=Candicusine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)c2c3c(CCN([C@]3([H])Cc4ccc(Oc5c(O)ccc(C[C@@]6([H])N(CCc7c6cc(O2)c(OC)c7)C)c5)cc4)C)c1 INCHI=InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1 INCHIAUX=LFFQVHXIFJLJSP-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851226 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851226 SCANS=1 105.070206 305.66571 107.048233 731.48999 121.065514 415.115204 131.07341 420.38031 133.089539 425.433594 144.081497 319.075409 145.064377 401.505188 145.088776 554.638428 146.096542 892.129395 147.044312 394.397797 148.075424 1019.814026 158.072906 346.286407 159.08165 642.973389 160.076202 593.561279 161.083221 680.776306 162.091507 1726.418945 162.099991 363.166901 174.091705 2877.62207 174.101562 490.985504 175.098816 1341.123047 176.070908 1109.078003 176.106857 2084.772949 176.116669 371.796387 177.078491 1036.139038 178.085815 602.33429 179.06955 355.835693 188.108292 325.928894 190.087372 1641.371948 191.094254 3422.804932 191.104889 451.886993 192.10231 2610.833984 192.111313 804.111816 199.074631 704.947815 206.080826 370.680206 211.073624 397.645508 213.089813 439.832001 222.105209 356.491608 223.074722 370.172791 225.090805 512.264404 235.076035 519.372986 237.091202 414.902802 239.107162 335.008514 240.077377 425.401306 241.086731 392.98349 252.077667 385.785309 253.085892 1347.105957 254.094986 739.820984 255.10173 382.618713 263.071991 317.357086 265.08606 617.033386 266.093079 864.346375 266.117889 1048.526978 266.127258 425.5495 267.102234 832.825806 268.109253 471.074707 269.080475 340.285889 269.117523 353.64859 278.090515 310.419708 279.101227 574.484375 280.10907 420.626495 281.11792 487.220093 282.112976 419.455414 284.128448 1156.284058 294.112457 472.505402 295.120544 710.391479 296.127655 497.21051 297.135529 5428.782227 297.146576 1081.152954 298.144073 6019.38916 298.15451 1286.457031 308.129608 476.860687 310.145142 1660.71106 367.164124 2858.293945 367.178467 697.759583 371.125397 495.261993 385.143616 406.247986 385.1651 309.106293 386.148651 379.439514 386.175293 2402.650879 386.189728 459.842896 397.144867 488.692108 397.16098 321.912201 399.158386 301.765991 442.163391 302.252686 487.152435 324.16571 518.165894 330.118011 518.194885 577.115723 520.212463 361.115997 521.194946 1021.114014 532.21106 1404.208008 532.227295 423.601715 533.195923 745.852478 533.213318 411.865906 534.185303 309.492706 534.197876 323.889313 535.213745 322.890015 536.20697 461.408997 548.207947 1583.194946 549.210938 534.541626 549.232239 354.450012 550.220581 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164.062103 1043.449951 165.070374 39118.050781 165.079117 5846.541016 165.096848 1103.541992 166.078003 19762.310547 166.086395 2545.217041 167.0858 2920.198975 168.057358 1760.312988 168.093353 806.168091 169.065704 1732.879028 176.062286 27792.519531 176.071548 3678.462891 176.088684 890.2854 177.070297 79120.28125 177.079758 9700.371094 178.078033 22196.75 178.087051 2977.587891 179.04892 1995.667969 179.085983 14963.540039 179.095261 2439.625 180.056061 994.565918 180.092712 939.904785 181.06514 10069.360352 181.07341 1177.541992 181.100861 1287.692993 182.073044 1560.579956 188.063416 851.591919 189.070114 17750.140625 189.079636 2437.437012 190.077713 5218.979004 191.085876 6133.916992 191.094818 1010.155029 193.064972 15365.629883 193.074387 2055.845947 194.073029 127930.5 194.082047 15229.919922 194.102325 4411.73291 195.080048 6590.856934 195.090179 1272.958008 196.050674 1055.970947 196.088531 2410.710938 197.059479 809.549927 201.070282 2391.564941 202.077454 875.125977 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7156.929199 252.087662 1482.963989 253.050781 877.927795 263.070679 10631.219727 263.080994 1921.680054 264.078125 4464.458008 264.087189 903.386597 265.085693 2749.058105 279.065186 2948.837891 280.072968 1267.911987 END IONS BEGIN IONS TITLE=CCMSLIB00008851228 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Celtine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(Oc2c(OC)ccc3c2[C@@](C4)([H])N(C)CC3)c4cc1OC INCHI=InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-15(22-2)19-18(11)13(20)8-12-9-17(23-3)14(21)10-16(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1 INCHIAUX=UNYBTSUYBZKMFF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851228 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851228 SCANS=1 103.054794 461.670105 105.070175 569.427979 115.055351 817.229614 117.069626 406.850586 122.036705 784.146912 128.061264 752.979126 129.069168 558.906372 130.065994 438.601501 131.072571 824.787476 132.080704 474.976105 134.060638 820.303711 135.067795 754.766479 137.059418 1183.515015 141.069809 1932.655029 141.078491 445.127502 143.086349 813.328308 144.080444 779.33197 145.065216 467.192108 145.089737 669.736572 146.061783 630.482422 147.080765 419.946198 152.061966 930.919922 153.069717 1289.963013 154.07843 741.522583 155.086044 1572.847046 160.075546 800.89801 161.04776 407.842499 162.054504 818.510681 163.062897 8605.786133 163.072052 1453.093994 165.069519 2755.903076 166.077164 1051.618042 167.086136 470.823486 168.05661 535.295471 169.064529 842.648193 171.081635 447.734589 176.06192 420.063385 177.069504 874.081787 178.077255 937.521179 178.086365 5544.233887 178.094391 1696.709961 179.085785 487.855408 181.064484 836.349304 182.072968 781.007629 183.080353 3622.654053 183.089371 718.116089 185.096176 476.38739 193.06572 1713.863037 194.072418 1726.267944 195.079575 869.732483 196.051804 541.388184 197.061905 564.612488 197.095886 407.114197 205.065002 1053.187988 207.080292 720.502686 209.095261 533.357178 210.06662 1011.546997 211.074951 4018.658936 211.084671 798.444214 221.058807 2533.458008 221.062668 760.01947 221.070465 505.278595 222.065384 711.016724 222.068466 1377.855957 222.074875 525.931274 223.075729 1296.532959 224.04628 513.346924 225.090637 709.552795 227.071884 490.577087 234.067337 546.882874 235.075699 523.188171 237.092468 466.012512 238.062302 2572.968994 238.072189 582.092407 239.07019 7150.269043 239.08075 1275.82605 250.062912 850.81543 251.069473 868.956116 253.087402 5693.605957 254.093796 5804.125 255.065781 634.889526 265.086456 642.085693 266.058014 2311.866943 267.065399 1478.397949 267.070526 444.006592 267.102203 631.780823 269.096161 726.785889 281.080536 6390.062012 281.091858 1351.859009 282.090393 1375.454956 296.087982 550.096375 297.090332 1605.567993 312.11441 1031.781006 END IONS BEGIN IONS TITLE=CCMSLIB00008851229 PEPMASS=607.279 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=IQAMDB NAME=Cepharanthine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2cc(C[C@@]3([H])N(CCc4c3cc(Oc5c6c(CCN([C@]6([H])Cc7ccc(O2)cc7)C)cc8c5OCO8)c(OC)c4)C)cc1 INCHI=InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29-/m1/s1 INCHIAUX=YVPXVXANRNDGTA-FQLXRVMXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851229 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851229 SCANS=1 105.069489 2251.702881 121.065132 3278.218018 135.080292 2020.944946 146.096649 4638.692871 147.081268 2198.355957 148.075516 2026.084961 159.080505 3306.643066 160.075684 2773.485107 162.091675 3255.291992 173.06134 2022.397949 174.091476 20517.550781 174.101486 2894.306885 175.098633 2228.649902 176.106934 5158.307129 177.078995 2097.641113 188.070541 2371.35791 188.10704 2525.888916 189.078278 2980.716064 189.11467 2433.545898 190.086197 4739.740234 191.094025 2366.368896 192.102325 11481.700195 195.080658 2024.063965 203.094467 2411.055908 204.065292 2211.043945 206.080795 3067.083984 213.090973 6829.13623 225.091721 2451.414062 227.106583 9252.022461 227.115738 2022.871948 235.074081 2076.093994 237.09137 2590.275879 239.106384 3235.812012 241.122894 3267.488037 248.08342 2710.039062 249.091599 2317.491943 251.107071 2432.724121 253.08577 2385.137939 253.121613 2932.821045 263.069916 2100.112061 264.078033 3235.177002 264.114777 2458.559082 265.085663 3078.871094 306.112488 4830.182129 308.127411 2547.943115 318.112793 2395.030029 319.120392 3646.235107 320.128113 2152.458008 322.106995 3291.63208 324.123383 2580.524902 333.123718 2881.854004 334.106476 3025.239014 335.13855 2504.075928 338.13858 4217.342773 348.147186 2726.00293 349.154877 4453.856934 350.137848 2125.895996 365.149536 36918.238281 365.161713 5797.470215 367.165253 2785.88501 371.162659 2011.130981 384.159454 2744.758057 400.191986 2845.259033 521.196655 2881.177002 530.196533 2290.798096 532.211243 2846.070068 533.196716 4437.27002 544.212219 2010.817017 548.207153 2929.108887 560.20636 3761.675049 562.223511 2094.251953 564.238159 10516.879883 564.253784 2211.728027 575.250916 2288.079102 576.238586 7093.535156 577.234558 2588.893066 578.254761 2619.102051 591.248352 4679.881836 607.28009 11945.929688 607.2948 2944.699951 END IONS BEGIN IONS TITLE=CCMSLIB00008851230 PEPMASS=314.139 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=IQAMDB NAME=Claviculine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(Oc2c(O)ccc3c2[C@@](C4)([H])N(C)CC3)c4ccc1OC INCHI=InChI=1S/C18H19NO4/c1-19-8-7-10-3-5-13(20)18-15(10)12(19)9-11-4-6-14(22-2)16(21)17(11)23-18/h3-6,12,20-21H,7-9H2,1-2H3/t12-/m0/s1 INCHIAUX=ZBTOEEFERPMYTH-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851230 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851230 SCANS=1 103.053719 735.288574 115.054329 1765.546021 131.048874 1195.76001 138.031998 919.775208 141.069702 2815.210938 151.054306 1105.605957 152.061157 4120.809082 153.067566 1736.444946 155.083328 904.272583 165.06987 8614.87793 166.07785 2465.043945 167.084641 2213.581055 168.057755 1300.494019 169.064255 4210.158203 176.0625 2276.149902 177.06926 1764.665039 178.078522 827.763916 181.065186 1204.852051 183.080261 2565.314941 193.064163 2571.194092 194.07196 3303.593994 195.079575 1999.185059 197.05925 3414.595947 205.064255 1869.140015 211.074875 2326.25708 213.054932 1404.213013 221.059357 3102.85498 222.06723 1301.004028 223.075943 1820.008057 225.055908 2302.498047 239.069687 8372.204102 240.076981 5483.410156 251.069992 883.095886 253.048859 2079.725098 267.065643 2572.804932 268.073059 3079.406982 END IONS BEGIN IONS TITLE=CCMSLIB00008851231 PEPMASS=224.07 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=IQAMDB NAME=Cleistopholine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1=C2C(=NC=C1)C(=O)C3=CC=CC=C3C2=O INCHI=InChI=1S/C14H9NO2/c1-8-6-7-15-12-11(8)13(16)9-4-2-3-5-10(9)14(12)17/h2-7H,1H3 INCHIAUX=GVRYUHXXENMGEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851231 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851231 SCANS=1 101.039276 840.604004 102.046341 385.024811 103.050446 503.47641 104.026039 399.06369 104.049522 1924.927979 104.057785 685.309021 105.034615 1040.171997 115.054703 13542.339844 115.062508 2164.059082 115.073051 406.234802 115.080376 482.669098 116.058746 503.329315 120.045296 853.54303 120.053574 564.444214 125.039322 492.760986 126.047264 1812.022949 127.055267 447.181885 128.050385 1051.25 128.06189 634.221313 139.054855 6118.116211 139.06311 1075.43396 140.050201 1489.406006 140.062927 3804.123047 140.071106 544.105225 141.070358 2221.798096 141.077805 388.291412 147.0439 397.928314 148.048309 336.576111 150.047241 419.714905 151.056198 857.258118 152.049911 426.562012 152.061401 568.256287 153.057587 3708.853027 153.066742 865.2771 165.058441 324.814392 166.065918 7844.875977 166.074356 1847.649048 166.088608 311.687103 166.09668 317.216309 167.073563 17184.609375 167.082764 3001.983887 167.09552 931.17218 167.104385 562.689819 180.083282 312.697906 194.061386 795.902771 195.068604 1498.368042 196.07579 465.679413 222.056595 855.662476 END IONS BEGIN IONS TITLE=CCMSLIB00008851232 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=IQAMDB NAME=Coclaurine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc([C@@H](NCC2)Cc3ccc(O)cc3)c2cc1OC INCHI=InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 INCHIAUX=LVVKXRQZSRUVPY-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851232 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851232 SCANS=1 103.054047 33392.78125 107.049225 777420.8125 107.073441 28197.169922 115.054176 189516.90625 115.061378 16728.560547 116.061806 10360.490234 117.033325 12588.620117 119.04908 12054.839844 122.036179 10965.610352 127.054184 28632.810547 131.049133 31091.199219 132.056839 12454.570312 137.059769 14042.030273 143.049179 21974.330078 144.056931 15728.280273 152.061768 13217.860352 153.069794 13975.19043 160.051819 19759.199219 165.069733 107996.5 165.078293 11733.230469 166.077606 33764.511719 178.077377 10570.469727 181.064636 23530.449219 183.080383 11439.419922 189.069778 52107.109375 190.077621 28361.900391 191.085541 22371.880859 194.072571 81889.851562 194.082031 10082.889648 197.059601 13127.150391 207.080307 16217.919922 211.075058 11497.269531 END IONS BEGIN IONS TITLE=CCMSLIB00008851233 PEPMASS=549.239 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=IQAMDB NAME=Cocsoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(o3)c4c(CCN([C@@]4([H])Cc5ccc(Oc6c(O)ccc(C[C@]7([H])NCCc(c8)c7cc3c8o2)c6)cc5)C)c1 INCHI=InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1 INCHIAUX=AFGMWONXXNDGGE-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851233 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851233 SCANS=1 107.048897 1491.868042 211.075409 2195.179932 213.090988 16849.029297 213.100937 2835.552002 227.106445 2372.841064 263.13031 1414.197021 265.085144 2102.111084 268.096619 1471.015015 279.088989 1717.366943 280.096527 11736.209961 280.107635 1919.657959 281.104858 2329.312012 290.081024 1735.946045 291.088928 1775.05896 292.09729 5454.265137 293.103729 1556.901001 294.112396 7374.411133 294.124969 1511.390015 295.120361 2484.74707 304.097229 3976.715088 305.104767 2229.912109 305.12851 5384.091797 306.112427 11775.570312 306.124908 2069.736084 307.118774 1697.995972 308.127686 2198.60791 309.123474 2227.041992 309.135925 2761.999023 318.112 3791.906006 319.120209 9116.992188 319.132446 1533.866943 320.128601 5996.681152 321.123352 17623.019531 321.134491 4141.945801 323.138702 5797.186035 332.128662 1616.55896 334.143585 1830.11499 335.138855 7862.367188 335.151184 1569.501953 336.147308 2182.062012 337.15506 1958.120972 380.127777 2869.810059 381.137054 1805.14502 394.14386 1932.189941 395.151001 2597.574951 396.15921 3101.77002 474.168671 1499.05603 486.169525 2452.919922 488.148773 1839.521973 489.169708 2264.832031 490.165131 2075.684082 492.179871 3013.793945 502.164886 10713.980469 503.17157 3912.168945 504.178925 2714.052002 506.196411 3654.504883 516.179871 3976.500977 517.185547 2026.906006 517.208496 1504.312988 518.196045 8308.12207 518.212891 1777.947998 520.211426 5279.916016 530.195496 1700.75 532.211731 8404.605469 533.208618 1677.800049 549.237732 5128.594238 549.252686 1426.911011 END IONS BEGIN IONS TITLE=CCMSLIB00008851234 PEPMASS=563.255 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=IQAMDB NAME=Cocsuline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(o3)c4c(CCN([C@@]4([H])Cc5ccc(Oc6c(O)ccc(C[C@]7([H])N(CCc(c8)c7cc3c8o2)C)c6)cc5)C)c1 INCHI=InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)15-21-6-9-28(38)29(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 INCHIAUX=GOYCVNCWKXBQBF-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851234 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851234 SCANS=1 148.075058 4662.183105 178.085983 4520.161133 190.085236 4960.445801 199.074387 5112.237793 204.101135 7539.289062 211.075104 9411.042969 213.091141 20177.949219 234.104034 7187.695801 248.106216 4603.592773 249.115112 7761.0 263.129944 13454.110352 264.13797 9131.369141 265.145782 6107.314941 266.117096 7654.556152 276.101685 7841.057129 278.117371 8021.962891 280.132935 8460.457031 281.103699 4268.123047 292.096252 8182.667969 293.10379 9670.341797 294.112305 68163.101562 294.123108 11399.990234 295.119293 29932.439453 295.131378 5834.38916 304.096222 13338.650391 305.104431 7515.038086 306.112274 14506.009766 307.119629 11487.580078 307.142731 4626.026855 308.127777 26519.980469 308.139282 4936.066895 309.135651 55434.671875 309.146729 10682.780273 310.13974 6822.964844 318.112244 14688.959961 319.119904 67307.828125 319.143585 21089.990234 320.127716 62618.140625 320.140717 10272.839844 321.123077 7379.666992 321.133575 7241.205078 322.14328 12919.469727 332.127777 16822.080078 333.122681 4580.97998 333.13443 4265.684082 334.142609 17040.710938 335.138733 185697.90625 335.15033 26357.5 335.176514 6956.875 336.142395 13826.629883 337.154449 19089.539062 349.154053 29017.019531 349.167053 4857.582031 350.161316 11447.759766 351.170654 9825.449219 370.143463 5014.711914 371.150543 10732.230469 384.15979 4729.663086 410.136902 5348.158203 412.153687 6177.176758 424.153595 10091.330078 425.161987 6129.240234 426.170624 5292.434082 458.151245 4605.799805 474.146179 6056.254883 476.2211 7493.897949 488.185242 9657.52832 489.169434 20200.720703 489.190338 9783.613281 490.199738 5383.736816 491.186035 4444.674805 500.184753 12156.879883 501.1922 4961.148926 502.201538 5074.449219 504.180847 13930.839844 504.216553 8282.381836 505.188049 4711.538086 506.196503 17550.550781 516.180237 46401.398438 517.18689 16416.419922 518.195801 34334.089844 518.212036 7281.34082 519.202881 7876.790039 520.211731 62753.449219 521.214783 5483.117188 530.196411 18939.150391 531.202637 6537.39209 531.227783 12367.330078 532.211731 109368.601562 533.213745 12012.929688 534.227722 30247.689453 547.222046 28601.570312 547.237366 5899.467773 563.253906 115982.203125 564.257446 9740.722656 END IONS BEGIN IONS TITLE=CCMSLIB00008851235 PEPMASS=300.16 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=IQAMDB NAME=Codeine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c([C@]34CCN5C)c(CC5[C@]3([H])C=C[C@@H]([C@@H]4O2)O)cc1 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-OJHGLTBHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851235 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851235 SCANS=1 103.054695 882.332825 115.054306 2502.298096 116.06189 577.824219 122.036629 617.330872 127.054466 1461.767944 128.062103 3557.868896 128.070496 503.11969 129.070099 1685.223999 137.059341 1192.307007 141.070007 3291.749023 141.078568 503.521088 142.077499 798.839722 143.04895 971.100708 144.05687 2665.300049 145.065384 649.783386 146.036545 630.976074 152.062042 4165.714844 152.071136 682.366577 153.069794 9509.763672 153.078354 1289.139038 154.077713 1613.243042 155.049088 1872.665039 155.086212 1893.004028 156.056671 1906.878052 157.065186 1098.678955 158.073959 1163.589966 159.044495 631.821228 159.080811 706.438416 161.059616 2203.431885 164.062759 672.208313 165.070267 9825.423828 165.078949 1127.974976 166.077789 1295.010986 167.085068 592.735596 168.05658 1778.404053 169.065353 1991.095947 169.074158 568.920471 170.072708 1081.29895 171.044922 706.330627 171.081604 4176.76123 171.089203 861.393921 172.052551 958.252319 172.08902 964.181519 174.068008 554.844788 178.077332 984.116028 180.057709 776.87262 181.064484 5045.823242 181.073669 955.690979 182.073074 2032.725952 183.044647 3037.946045 183.080917 1516.292969 184.051147 1259.604004 185.059525 2335.11499 186.068329 651.347229 189.070511 674.11731 190.07814 671.781677 191.085815 795.799011 193.064636 1684.487061 194.073486 1438.322998 195.079468 764.726196 197.059845 1492.905029 198.067657 1762.963989 199.075226 2263.761963 200.082748 813.832214 205.065079 546.292175 208.05127 522.318726 209.05835 865.539429 210.06752 1300.657959 211.074234 880.629822 221.059631 538.904602 223.074326 929.959595 241.085846 571.523926 END IONS BEGIN IONS TITLE=CCMSLIB00008851236 PEPMASS=400.176 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=IQAMDB NAME=Colchicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)c(OC)c2c(CC[C@@H](c(c3)c2ccc(OC)c3=O)NC(C)=O)c1 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=3 SPECTRUMID=CCMSLIB00008851236 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851236 SCANS=1 133.052078 4680.381836 137.05983 4171.701172 150.055435 2870.756104 165.070114 3193.322021 176.070145 2645.495117 178.077667 2759.412109 179.085526 3192.7771 181.065155 3333.309082 181.086227 2745.283936 195.080719 7258.690918 196.088318 3253.664062 199.076126 3349.433105 205.063919 4982.584961 206.072113 3316.422119 207.080521 6003.163086 208.088272 3567.611084 209.060043 3391.300049 209.096375 3830.792969 210.0672 2512.14502 211.075256 4845.561035 212.083237 4680.327148 219.080154 3828.118896 221.058533 3676.190918 221.095367 2699.696045 223.075302 10770.860352 224.082825 10468.490234 225.090729 5361.269043 227.070465 8714.067383 235.075317 9294.515625 236.083115 6023.915039 237.054565 4028.200928 237.090759 7452.170898 238.097992 3571.047119 239.07019 3808.104004 239.10675 9589.095703 240.07811 7153.132812 240.101929 2642.845947 241.085709 7319.783203 249.091248 4336.077148 250.062164 4322.647949 250.085938 4412.645996 250.098068 3808.968018 251.070236 11874.070312 251.094177 2536.764893 251.10643 4645.213867 252.078049 11545.169922 252.088318 2948.00708 252.101761 4569.537109 253.049835 2800.047119 253.074036 2624.487061 253.085571 4823.728027 255.065216 6789.100098 255.1035 6535.203125 263.070282 5269.912109 264.077881 3032.831055 264.101959 4339.328125 265.085999 8856.720703 266.081238 2835.761963 266.093658 4978.967773 267.065247 3367.99707 267.088165 3179.562012 267.103241 25430.210938 268.072845 6451.938965 268.096619 5920.632812 268.106659 2747.730957 269.079987 6057.307129 270.088196 2727.403076 278.081146 2984.500977 279.065521 4052.145996 279.101715 2624.205078 280.072693 5282.042969 280.09613 4979.433105 281.116852 2597.879883 282.091492 2947.740967 282.112366 4075.802002 282.124481 2962.628906 283.096619 10278.129883 286.108093 2603.373047 292.09729 3496.00708 293.08075 2972.012939 294.112213 3824.551025 295.096344 11487.0 296.091187 3723.288086 300.122925 6744.790039 309.099213 2606.570068 310.107727 2793.126953 311.091705 6763.663086 311.108582 2598.821045 324.122223 3211.913086 END IONS BEGIN IONS TITLE=CCMSLIB00008851237 PEPMASS=338.139 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=IQAMDB NAME=Columbamine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c(CC[n+](c3)c2cc4c3c(OC)c(OC)cc4)c1 INCHI=InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 INCHIAUX=YYFOFDHQVIODOQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851237 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851237 SCANS=1 204.080688 2041.446045 208.075623 4070.592041 220.076401 5549.245117 221.083649 5104.536133 222.090988 49405.460938 222.101105 9406.869141 222.121597 3071.11792 223.098831 5142.216797 233.083374 7687.271973 234.091354 27911.349609 234.100861 5470.100098 235.098969 2319.412109 236.070312 55987.820312 236.080551 10471.55957 236.104584 5369.913086 237.078369 116780.0 237.087891 18917.259766 237.113647 5512.304199 246.091705 3045.766113 248.070969 4398.157227 249.078125 6082.330078 250.049271 2960.083008 250.086151 148803.0 250.09613 22766.679688 250.118134 6190.083008 251.09407 139435.296875 251.10376 22465.390625 251.12886 6341.662109 252.10025 3551.918945 261.078094 6173.049805 262.08606 95147.460938 262.096191 16578.599609 262.120361 4307.654785 263.093903 47572.808594 263.103699 9427.828125 263.129517 2417.021973 264.065216 19431.109375 264.076355 4096.051758 264.101868 3612.957031 265.073364 518516.09375 265.082733 50186.0 265.109497 28399.970703 266.076904 5433.354004 276.06543 17211.550781 276.076599 3942.361084 276.101349 4587.836914 277.072998 23846.400391 277.083527 5176.961914 277.109924 17404.470703 278.081024 103438.398438 278.091583 18032.890625 278.11673 7333.393066 279.08905 495060.90625 279.098694 50544.710938 279.126282 26068.740234 280.096741 381131.59375 280.106079 49763.390625 280.133636 19483.380859 281.100037 4322.001953 290.082184 8024.631836 291.088806 144587.203125 291.099426 22622.490234 291.124207 6551.570801 292.060181 9381.226562 292.072357 2485.349121 292.095184 3562.427979 293.068542 9363.405273 293.081146 2301.98291 293.104828 6623.301758 294.112213 50661.550781 294.123474 9835.99707 294.144989 2939.089111 304.060425 3096.172119 305.068115 100895.601562 305.078918 18375.189453 305.103302 4951.695801 306.076569 23113.910156 306.112427 43485.109375 306.123688 5571.009766 306.149323 2269.706055 307.084381 420004.1875 307.122742 21064.050781 308.0914 33680.839844 308.102478 7069.289062 320.091736 57223.730469 320.12616 3561.501953 322.107269 107854.398438 322.118652 13565.519531 322.142761 5301.041016 323.113708 2449.75 END IONS BEGIN IONS TITLE=CCMSLIB00008851238 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Coreximine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(C[C@]23[H])c(CN2CCc4c3cc(O)c(OC)c4)c1 INCHI=InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 INCHIAUX=BWUQAWCUJMATJS-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851238 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851238 SCANS=1 103.053307 2856.032959 105.069466 1771.35498 106.064445 2223.049072 107.048485 2280.447998 107.072151 1873.595947 108.056824 4983.440918 115.053467 1705.849976 116.048882 2934.25293 118.064247 6869.62793 119.048431 17990.539062 119.055229 2890.949951 122.035652 1535.848022 123.043076 1653.208008 123.080139 1594.724976 133.050995 2141.503906 134.059464 32915.289062 134.067032 4273.062988 135.067093 80240.632812 135.074814 10806.209961 135.094635 2356.034912 136.051071 9928.526367 136.059555 1610.80603 136.069748 2678.240967 137.058731 3957.86792 146.059204 4881.184082 147.067078 1691.55603 148.075623 3348.947998 149.05867 2123.144043 151.074234 15084.830078 151.082962 2214.802979 161.046371 2760.499023 162.054001 9272.344727 163.061935 385418.3125 163.070358 40224.148438 163.088943 14952.639648 164.066147 6942.539062 176.069748 11230.69043 178.085312 205691.5 178.094467 24634.509766 179.087906 2714.045898 190.077713 2547.884033 191.082657 1726.159058 207.079971 1584.991943 224.08168 1504.29895 224.105911 2239.8479 237.077133 2567.207031 252.102371 1828.121948 265.072632 1662.006958 266.080353 2468.063965 269.101471 1566.209961 280.094696 2359.666992 281.102539 3823.798096 282.075043 2273.897949 296.124481 1704.81897 297.099213 1603.938965 312.120789 2046.537964 END IONS BEGIN IONS TITLE=CCMSLIB00008851239 PEPMASS=342.17 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=IQAMDB NAME=Corydine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)c2c(C[C@]3([H])N(CCc4c3c2c(O)c(OC)c4)C)cc1 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=IDQUPXZJURZAGF-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851239 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851239 SCANS=1 152.062241 3357.449951 153.070129 3683.60498 165.069855 29593.630859 165.078384 3864.468994 166.077438 5583.665039 167.086075 3475.226074 177.07045 4701.716797 178.077759 17687.019531 178.086731 3074.919922 179.085663 22301.75 179.09494 3161.333984 181.06459 8238.750977 182.07254 8418.50293 189.069672 16996.130859 190.07724 10879.209961 191.085495 17956.199219 192.093094 4857.856934 193.064941 31733.820312 193.075058 4186.973145 193.100281 3850.601074 194.072388 18443.140625 195.080093 8636.165039 197.096191 3970.514893 201.069458 5219.578125 202.076767 7016.719238 203.08577 8129.756836 204.056519 3062.832031 205.065369 13932.379883 206.072357 10202.099609 207.080292 29373.589844 207.090195 4516.371094 208.088074 6028.888184 209.096436 11758.650391 210.067581 16011.929688 217.065384 5948.788086 218.072083 5014.411133 219.080765 19775.720703 220.051636 5926.84082 220.088593 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[M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(CN(CC2)C)c2cc1OC INCHI=InChI=1S/C11H15NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3 INCHIAUX=FELOSQQXIHRUSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851240 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851240 SCANS=1 103.355362 17.9375 103.757423 26.14205 107.049553 45.625 108.056335 119.555901 118.067627 25.0 123.044746 80.01136 123.054832 10.725 131.769043 30.25 132.078262 18.0625 132.082718 19.612499 132.087921 11.25 140.542725 13.72321 146.060272 140.020798 146.069626 24.173611 166.466278 15.225 END IONS BEGIN IONS TITLE=CCMSLIB00008851241 PEPMASS=342.171 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=IQAMDB NAME=Corypalmine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c([C@@]3([H])Cc4c(CN3CC2)c(OC)c(OC)cc4)c1 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14303.839844 262.062561 16824.849609 263.070251 59372.730469 263.081543 9524.095703 264.078247 14493.780273 265.08606 36739.328125 265.096741 5391.270996 277.049561 22436.949219 277.08609 56090.449219 277.097046 8581.97168 278.09375 18840.230469 279.065338 112557.296875 279.076752 14501.55957 279.10141 6629.953125 293.080963 36441.519531 293.092499 6344.818848 294.088165 7600.255859 END IONS BEGIN IONS TITLE=CCMSLIB00008851243 PEPMASS=284.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Crotsparine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(C2(C[C@]3([H])NCC4)C=CC(C=C2)=O)c3c4cc1OC INCHI=InChI=1S/C17H17NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m0/s1 INCHIAUX=LCAZZISCNMBVKG-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851243 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851243 SCANS=1 115.053833 2167.375977 117.057434 6200.48291 118.065155 19505.160156 118.073067 2571.549072 128.06221 2485.302979 130.064438 2016.401978 133.052673 4220.750977 134.059708 2041.015991 141.069138 4136.854004 146.059998 10047.889648 151.053955 7377.439941 152.061874 30145.210938 152.070847 3803.593018 153.069641 7092.689941 161.047134 2623.404053 165.069733 23614.089844 165.078537 3136.01709 166.077362 6794.225098 167.085587 8287.204102 169.064743 2812.273926 176.061874 9691.18457 177.069412 10583.419922 178.077469 26017.570312 178.085495 3696.084961 179.085037 5251.797852 181.064529 9050.09375 189.070068 7506.244141 194.072571 4359.043945 195.080399 6514.446777 197.058487 3344.933105 205.06456 4734.059082 207.07933 2048.410889 END IONS BEGIN IONS TITLE=CCMSLIB00008851244 PEPMASS=635.275 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=IQAMDB NAME=Curicycleatjenine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(C)N1CCC2=C(C=C(OC3=CC=C(C4)C=C3OC)C(OC)=C2)[C@@]1([H])CC5=CC=C(OC6=C(OCO7)C7=CC8=C6[C@@]4([H])N(C)CC8)C=C5 INCHI=InChI=1S/C38H38N2O7/c1-22(41)40-14-12-25-18-33(43-4)34-20-28(25)29(40)15-23-5-8-27(9-6-23)46-38-36-26(19-35-37(38)45-21-44-35)11-13-39(2)30(36)16-24-7-10-31(47-34)32(17-24)42-3/h5-10,17-20,29-30H,11-16,21H2,1-4H3/t29-,30+/m1/s1 INCHIAUX=SYXNRAHVWYFOOC-IHLOFXLRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851244 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851244 SCANS=1 105.069908 10853.919922 121.064865 30790.910156 123.04409 10378.790039 130.065338 7732.056152 132.08078 11024.870117 135.080414 17293.730469 137.06012 21354.150391 145.065033 9085.163086 147.080673 9117.329102 148.075699 13488.990234 149.059738 10019.0 151.075195 7784.057129 159.068039 20029.560547 159.080032 18143.179688 160.07576 22442.160156 161.083252 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281.117889 9315.041016 282.112396 49715.378906 282.123505 8502.204102 283.133087 11200.080078 284.128296 72532.929688 284.138306 12666.299805 291.101593 10860.169922 292.096313 8705.286133 294.088898 9050.896484 294.112122 13304.519531 295.096191 8506.34375 295.120331 124527.203125 295.131897 24006.330078 296.128052 23748.029297 297.135895 11469.299805 298.143921 61328.609375 298.154877 10525.129883 310.143982 38817.289062 324.123474 17882.910156 326.138184 18235.660156 340.154724 22900.630859 352.154297 11318.849609 383.127197 11800.570312 384.134949 7755.823242 385.143677 17381.839844 386.175171 71068.898438 386.187317 14588.179688 395.127869 24584.339844 396.136047 17431.0 397.143402 18400.470703 399.123993 7833.172852 399.158691 9178.492188 407.128082 9257.978516 408.135254 10267.110352 409.143219 9872.666016 410.149261 13899.480469 412.154449 8972.969727 413.161926 8201.967773 414.169769 9841.65918 421.142731 15633.490234 422.151276 25766.199219 426.16983 8873.779297 428.185699 23239.980469 444.179565 14618.94043 456.180511 35296.691406 458.158997 10850.099609 470.15921 8472.537109 487.221649 19683.650391 499.153748 8949.816406 504.180023 11069.370117 516.180359 22097.179688 518.171021 10684.049805 518.195251 8599.508789 530.173767 12314.620117 530.195129 12923.379883 532.211548 17574.080078 533.195679 105226.703125 534.196228 7585.841797 545.195801 120783.203125 545.210876 22273.630859 546.191833 13211.339844 550.222534 194123.5 551.226624 9204.540039 562.222656 184044.59375 563.224915 9115.545898 564.238098 11083.799805 576.237427 11165.549805 592.232849 19424.560547 593.264526 57460.398438 604.232788 34729.148438 635.275024 22481.019531 END IONS BEGIN IONS TITLE=CCMSLIB00008851245 PEPMASS=595.28 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=IQAMDB NAME=Curine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]1(Cc(cc2)ccc2oc3c(O)c(OC)cc4c3[C@]5(N(CC4)C)[H])c6cc(Oc7c(O)ccc(C5)c7)c(OC)cc6CCN1C INCHI=InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1 INCHIAUX=NGZXDRGWBULKFA-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851245 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851245 SCANS=1 107.049026 3389.772949 145.088348 4878.643066 146.096329 5435.371094 158.072327 3206.416016 159.080795 3917.170898 160.075562 5026.53418 161.083481 6114.917969 162.0914 11740.05957 174.091415 25651.839844 174.099869 4723.976074 175.099075 9321.950195 176.070984 3106.303955 176.107025 14431.900391 177.078186 3928.099121 178.086639 4923.523926 190.086426 13294.55957 191.094177 26959.039062 191.103363 4426.76416 192.101242 6777.230957 240.07811 4303.951172 241.085785 4010.610107 252.102158 3089.506104 253.086151 8908.414062 254.09404 6070.405762 255.101654 5072.333984 265.086243 4734.055176 266.093262 6033.722168 266.118042 17002.369141 266.128876 3302.319092 267.101349 8652.923828 279.102051 6343.553223 281.104919 3772.226074 281.117188 3547.037109 282.112701 7018.496094 283.119812 4243.211914 284.128387 9176.219727 295.120636 7395.289062 296.127777 7685.501953 297.135895 49574.871094 297.147705 8773.941406 298.143768 77697.757812 298.155182 12287.200195 298.178436 3306.101074 308.128448 3999.420898 310.143707 15948.459961 385.144714 3508.616943 386.151154 5261.430176 386.175018 24019.429688 386.187439 5449.709961 398.152252 3669.48999 399.159058 3136.594971 428.185089 3187.38501 430.165253 3329.925049 458.159576 3967.250977 518.172668 3030.36792 518.195557 4646.27002 521.195862 10885.44043 532.211975 4162.564941 533.196411 6395.104004 548.207397 12165.44043 549.213501 3187.840088 552.237671 8490.212891 564.238525 17609.589844 595.280151 12864.150391 595.293091 3481.416016 END IONS BEGIN IONS TITLE=CCMSLIB00008851246 PEPMASS=623.312 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=IQAMDB NAME=Cycleanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]1(Cc2ccc3cc2)c4c(oc5ccc(C[C@@]6(c7c(O3)c(OC)c(OC)cc7CCN6C)[H])cc5)c(OC)c(OC)cc4CCN1C INCHI=InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1 INCHIAUX=ANOXEUSGZWSCQL-LOYHVIPDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851246 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851246 SCANS=1 105.06942 2881.924072 145.088226 3248.926025 146.096115 4236.186035 157.088272 9949.206055 159.104141 33260.691406 159.112335 4578.689941 164.070206 2601.778076 174.091125 7433.550781 176.07019 2973.033936 176.106506 4986.722168 177.078644 3627.826904 178.086426 2696.047119 188.070129 5834.645996 188.082993 2526.236084 189.077469 3142.790039 190.085999 42048.140625 190.095749 6094.791992 191.093597 5374.908203 192.065109 3447.77002 202.086044 4735.469238 204.101746 31344.550781 204.111786 4433.908203 205.109161 3827.073975 206.081329 4203.065918 206.117355 4024.009033 219.124649 3901.827881 220.09613 3891.176025 222.112396 3369.0271 234.112289 3304.76709 237.090744 6497.026855 239.069748 3139.717041 241.085724 2601.335938 249.091309 2540.073975 251.105774 3334.455078 253.085739 6091.068848 254.093201 5465.996094 255.101105 8796.057617 263.106018 2691.558105 265.08548 4525.000977 266.093109 6220.919922 267.101196 9780.472656 268.108948 16849.710938 268.120026 2739.854004 269.116608 12470.44043 279.10144 5771.668945 280.109192 10251.299805 280.132935 2510.740967 281.117004 17726.769531 281.127563 3142.676025 282.112854 2839.878906 282.123779 2672.813965 283.132568 4836.932129 292.109131 2584.579102 293.11676 8719.147461 294.124481 5789.053223 295.120575 3099.668945 295.13266 6605.608887 296.127502 8658.540039 297.135651 9105.696289 298.143219 15858.889648 298.154846 2551.951904 307.132721 6837.324219 308.128479 3402.144043 309.135376 7354.574219 310.143036 7244.98584 311.151581 39359.980469 311.162659 7013.23584 312.159088 32274.470703 312.171448 4944.585938 314.138275 4474.445801 322.143311 5979.899902 324.158997 14846.320312 324.169586 2672.930908 325.166595 2788.10791 342.124847 3740.718018 353.186066 4540.990234 357.148132 11372.94043 369.148041 4193.168945 371.164642 3549.052979 400.190399 57823.691406 400.203308 9940.049805 401.194183 5746.079102 415.153229 2746.762939 427.153564 7688.48584 458.194977 3497.375 519.179077 5629.834961 533.195435 4463.700195 534.227051 4044.315918 537.227112 3623.636963 546.226196 2697.51001 548.242004 2908.720947 549.226257 10855.900391 550.222595 5362.958008 561.226013 4291.240234 562.223083 8078.23877 564.237183 9135.916992 576.237061 8629.883789 577.244019 2575.447021 578.253662 4668.503906 580.26886 10800.240234 592.268921 20918.949219 593.265686 6695.038086 607.279724 7726.210938 623.311218 23744.199219 623.329956 4544.800781 624.314758 2622.38501 END IONS BEGIN IONS TITLE=CCMSLIB00008851247 PEPMASS=605.263 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=IQAMDB NAME=Cycleatjehenine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC2=C(C(O)=C1OCC3=CC=C(CC4=C(C=C5C(OC)=C6)C6=CC=N4)C=C3)C(CC7=CC=C(OC)C(O5)=C7)N(C)CC2 INCHI=InChI=1S/C37H36N2O6/c1-39-14-12-26-19-34(43-4)37-36(40)35(26)29(39)16-24-9-10-30(41-2)32(17-24)45-33-20-27-25(18-31(33)42-3)11-13-38-28(27)15-22-5-7-23(8-6-22)21-44-37/h5-11,13,17-20,29,40H,12,14-16,21H2,1-4H3 INCHIAUX=CDOJYPOTMCBEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851247 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851247 SCANS=1 121.065018 8501.048828 147.04422 7248.48291 161.083557 49729.820312 161.092316 6796.539062 167.070389 12414.469727 178.086334 7844.415039 179.070129 12259.370117 186.091553 6669.616211 189.078232 15831.44043 192.065643 13851.400391 193.073364 52518.730469 193.082016 8636.009766 206.081284 37555.160156 206.091049 6530.911133 207.088928 14664.19043 208.096939 313356.0 208.106781 36910.101562 208.129242 13750.94043 209.099792 6061.581055 232.112061 6616.757812 233.119934 6061.421875 246.091507 6643.422852 247.098526 8092.083984 248.107254 9992.026367 248.143387 6017.275879 249.114746 35858.730469 249.125458 6182.173828 260.107086 15926.480469 261.114838 30449.199219 262.08667 8336.347656 262.122711 18883.740234 263.093964 7800.529785 263.130096 9846.313477 264.10202 7868.991211 265.109497 7512.316895 276.102386 9338.425781 276.13858 9702.316406 277.109619 14784.610352 277.145874 9860.522461 278.117462 12362.410156 279.125031 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500.149109 17161.439453 501.157898 18738.699219 502.164551 11801.290039 502.200195 12747.349609 504.18042 14222.69043 506.196045 8449.296875 513.157349 17165.539062 514.165283 10550.120117 514.199768 9417.450195 516.180603 40930.859375 518.196411 17250.720703 528.180542 33359.121094 529.187561 7511.522949 530.196167 39329.929688 531.168213 8721.420898 531.203674 14316.349609 532.175537 114251.601562 532.211609 10679.419922 533.181519 10317.730469 534.191101 36265.261719 534.206116 7938.617188 542.196228 11004.860352 544.175354 26589.380859 544.212341 10415.230469 546.191223 108985.601562 546.20636 20130.060547 546.22699 9521.492188 547.198853 92345.5 547.214478 18686.880859 548.206482 36151.300781 558.193481 21003.189453 559.198792 38678.191406 559.220337 19380.539062 560.206238 15474.269531 562.222473 126824.296875 573.240295 12387.169922 574.222595 27360.220703 574.241272 6682.288086 575.218079 18837.990234 589.233215 10861.469727 605.265991 38150.109375 END IONS BEGIN IONS TITLE=CCMSLIB00008851248 PEPMASS=595.278 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=IQAMDB NAME=Daphnandrine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)c2c3c(CCN([C@@]3([H])Cc4ccc(Oc5c(OC)ccc(C[C@@]6([H])NCCc7c6cc(O2)c(OC)c7)c5)cc4)C)c1 INCHI=InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 INCHIAUX=REKCBEFSIKOPTD-IZLXSDGUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851248 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851248 SCANS=1 105.070259 629.600525 121.065437 1228.333008 132.080673 721.758118 135.080246 669.322815 137.05983 1165.963013 148.075851 1449.829956 159.081039 726.217896 160.075516 1886.987061 162.091263 2557.13501 176.070786 1911.703979 178.086731 1573.656006 190.086426 1206.196045 191.09404 1259.020996 192.101944 5109.963867 192.112122 840.178528 194.081833 615.562683 208.096191 884.272522 213.090851 1459.427002 227.106552 2948.587891 237.090836 958.440674 239.106873 799.329224 241.122757 966.84668 249.09314 663.407104 251.069717 627.781372 264.114746 717.65387 265.086578 605.38208 266.094574 841.231812 267.101715 774.416687 307.096893 711.053711 312.123871 622.841675 326.139008 975.05127 353.149872 5346.062988 353.161499 1008.757996 373.144043 2233.773926 388.166565 1368.880005 506.194397 1142.649048 518.196716 847.624878 532.209106 600.163513 534.18988 990.731628 536.204956 1106.725952 548.204224 865.631775 552.23584 739.842407 595.278015 2009.432983 END IONS BEGIN IONS TITLE=CCMSLIB00008851249 PEPMASS=581.264 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=IQAMDB NAME=Daphnoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=C(O)C2=C3C(CCN([C@@]3([H])Cc4cc(Oc5c(O)ccc(C[C@@]6([H])NCCC7=CC(OC)=C(C=C67)O2)c5)ccc4)C)=C1 INCHI=InChI=1S/C35H36N2O6/c1-37-12-10-23-18-32(41-3)34(39)35-33(23)27(37)15-20-5-4-6-24(13-20)42-29-16-21(7-8-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)9-11-36-26/h4-8,13,16-19,26-27,36,38-39H,9-12,14-15H2,1-3H3/t26-,27+/m1/s1 INCHIAUX=KIVLCCDAANNXMQ-SXOMAYOGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851249 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851249 SCANS=1 121.065193 2268.832031 132.080185 2823.5979 143.05011 2079.206055 145.065643 2273.913086 146.060059 2115.676025 148.076126 2071.449951 159.080643 2748.701904 160.076111 6881.670898 162.054901 2098.309082 162.091492 10617.570312 163.062729 2062.041992 176.070618 4847.794922 177.07782 2125.331055 178.086319 8441.265625 190.086273 4417.396973 191.094604 3550.283936 192.102295 16284.669922 192.111877 2439.958984 194.081818 2431.790039 199.075607 6127.315918 206.082123 2175.989014 207.080093 2264.337891 208.09613 2571.778076 211.075577 3743.220947 213.091507 7071.963867 223.075256 2944.207031 225.090485 4585.245117 227.107452 4379.210938 235.075409 3327.5 237.091125 3575.001953 239.106171 2120.137939 250.099182 2705.039062 251.069702 2350.312988 252.114471 2337.11499 253.086411 3064.894043 265.085815 2302.611084 266.093384 3998.946045 267.102722 2410.637939 324.123077 2058.2229 353.149994 12227.700195 359.127319 5405.783203 374.150726 2509.071045 504.181213 2158.669922 522.190979 2861.547119 534.191589 2208.926025 538.222351 2125.365967 550.22229 2174.906982 564.238586 2578.5271 581.264771 4726.049805 END IONS BEGIN IONS TITLE=CCMSLIB00008851250 PEPMASS=611.31 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=IQAMDB NAME=Daurisoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam 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262.086182 29594.769531 262.122833 44648.191406 263.093811 66030.453125 263.104156 11556.360352 264.101898 61413.058594 278.117706 13058.269531 END IONS BEGIN IONS TITLE=CCMSLIB00008851253 PEPMASS=292.133 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=IQAMDB NAME=Demethoxyguadiscine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(C)C2=C(C=CC=C2)C3=C(C1=NCC4)C4=CC5=C3OCO5 INCHI=InChI=1S/C19H17NO2/c1-19(2)13-6-4-3-5-12(13)16-15-11(7-8-20-18(15)19)9-14-17(16)22-10-21-14/h3-6,9H,7-8,10H2,1-2H3 INCHIAUX=VCNLDUWVRAICAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851253 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851253 SCANS=1 151.054276 1968.071045 165.070175 2380.112061 176.062119 4357.690918 177.069946 6888.208008 177.079071 1105.902954 178.077881 8157.835938 179.085785 7908.005859 179.094604 1779.42395 180.080673 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220.112244 14533.700195 220.122894 2739.922119 221.119919 3918.924072 228.081497 1326.011963 230.072739 2920.058105 230.097107 2836.528076 231.068253 22161.769531 231.079895 11159.759766 231.090775 2329.641113 231.103989 6761.441895 231.115005 1586.86499 232.075974 107619.601562 232.085526 15287.540039 232.111343 5999.24707 233.083908 17445.460938 233.094009 4184.950195 233.119263 1051.718018 234.091431 41005.660156 234.101425 7511.395996 234.125885 1861.371948 235.075363 3664.457031 235.099045 1954.21106 236.083588 1285.379028 244.074844 1133.067017 245.084427 1856.918945 246.09166 129287.203125 246.101425 19080.150391 246.123215 5992.000977 247.099319 12349.650391 248.070724 2699.679932 248.083282 2275.070068 248.107407 22915.769531 248.13446 1037.321045 248.14502 1062.324951 249.091293 3912.282959 249.114349 3947.333984 259.074768 5351.986816 260.070923 5099.103027 260.083893 2345.822998 261.078583 38867.351562 261.090363 15726.549805 261.101898 3588.448975 261.115967 1934.925049 262.086578 167715.59375 262.095978 22217.070312 262.120026 8577.680664 263.089783 1183.444946 274.0867 11350.540039 274.097748 2088.476074 275.09433 102414.0 275.105316 14987.959961 275.128387 4586.091797 276.102295 242317.796875 276.112671 24802.960938 276.13559 12474.5 277.110016 119400.5 277.120331 18522.789062 277.143036 5746.333008 END IONS BEGIN IONS TITLE=CCMSLIB00008851254 PEPMASS=328.154 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=IQAMDB NAME=10-demethyldiscretine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c([C@]3([H])Cc4c(CN3CC2)cc(O)c(OC)c4)c1 INCHI=InChI=1S/C19H21NO4/c1-23-18-8-12-5-15-14-9-19(24-2)16(21)6-11(14)3-4-20(15)10-13(12)7-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 INCHIAUX=LVLFCNGWKMLVES-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851254 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851254 SCANS=1 103.054237 10259.959961 105.069794 10327.169922 106.065147 21317.550781 106.072701 3446.633057 107.049263 15430.209961 107.07309 27153.269531 107.08065 3896.800049 108.057007 26508.810547 108.064095 3371.240967 108.081253 2717.100098 109.064613 3520.827881 115.054359 16037.240234 115.061768 2066.339111 116.049522 6093.244141 117.05751 8828.768555 118.04155 3914.971924 118.065369 53768.980469 118.073067 7131.695801 119.049301 94263.789062 119.056793 11334.360352 119.072662 3445.39502 120.044456 12264.160156 120.052696 2002.948975 121.064735 7803.537109 122.0364 15684.75 122.043678 2237.187012 122.09697 3040.656982 123.043976 8872.839844 123.080414 18748.679688 123.088341 3158.87207 130.064606 3890.458008 131.049149 6950.758789 131.073227 2320.499023 132.081177 2864.673096 133.052383 14217.330078 133.064545 4418.507812 134.060211 332133.3125 134.067719 30296.589844 134.087387 13080.169922 135.044449 3987.388916 135.06813 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175.063187 3205.2771 176.070816 102888.296875 176.079636 12661.580078 176.098618 3768.129883 177.078293 7943.582031 178.075333 3879.788086 178.086853 1914727.0 178.117798 97326.34375 179.088104 10379.44043 181.065094 3753.943115 188.071091 2135.985107 189.069702 2628.685059 189.078415 3325.914062 190.077713 4351.471191 190.086288 6809.61084 191.085114 7698.051758 191.09375 6740.143066 195.079834 2167.197998 198.091797 2126.543945 199.099304 2046.668945 207.080338 6050.376953 208.087845 3597.316895 209.083832 2613.091064 210.090912 2663.87207 219.080154 6036.810059 223.076263 2072.563965 224.083527 3754.156006 224.106827 6007.726074 225.090607 2248.364014 226.086563 3447.893066 227.094086 8548.581055 235.074692 2402.823975 236.083344 2977.2771 237.078064 3136.331055 238.08638 4558.86377 240.102493 2274.212891 241.109543 2448.49707 242.11731 4887.882812 251.093872 2421.270996 252.101624 8742.021484 253.086075 3861.788086 254.081406 2479.819092 254.117233 2684.468018 255.088776 5315.913086 256.13269 2152.063965 266.080872 5283.699219 266.117096 2537.97998 267.125549 2275.812012 269.082062 2341.829102 269.105408 2916.456055 270.112549 5679.401855 280.097107 5098.620117 281.10498 6764.769043 282.113129 2324.457031 283.083557 3886.528076 284.128021 10520.5 296.127502 3338.995117 297.099609 2147.605957 298.107269 2336.506104 312.122742 19536.470703 312.135254 3646.606934 END IONS BEGIN IONS TITLE=CCMSLIB00008851256 PEPMASS=294.149 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=IQAMDB NAME=6,6a-dihydrodemethoxyguadiscine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]12C3=C(C(C=CC=C4)=C4C2(C)C)C5=C(OCO5)C=C3CCN1 INCHI=InChI=1S/C19H19NO2/c1-19(2)13-6-4-3-5-12(13)16-15-11(7-8-20-18(15)19)9-14-17(16)22-10-21-14/h3-6,9,18,20H,7-8,10H2,1-2H3/t18-/m0/s1 INCHIAUX=BTBCVLUFTMXTFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851256 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851256 SCANS=1 152.062241 596.531311 165.069824 4832.251953 165.07782 929.773926 176.063385 746.247986 177.07106 828.888977 178.077682 7651.021973 178.086258 1750.442017 179.085785 3606.38501 179.096405 633.47168 189.070251 33750.621094 189.079254 6383.263184 189.101776 1451.269043 190.077972 18856.259766 190.108963 843.680115 191.085632 37175.171875 191.094116 7420.079102 191.118713 1681.855957 191.152176 621.755798 192.093109 3002.068115 192.102905 603.545227 193.102158 1430.828979 200.063171 544.696411 201.07016 4570.172852 201.079102 1022.221008 202.077911 18252.699219 202.086716 3910.77002 202.099289 847.694885 202.103668 688.147278 202.110229 786.93103 203.085617 31976.619141 203.094482 6772.096191 203.118042 1586.506958 204.093414 14548.599609 204.102768 3407.985107 204.114609 716.223694 205.064697 3206.644043 205.074707 738.813171 205.101395 15831.169922 205.126022 705.704285 205.13501 715.716492 206.072495 725.468811 206.109161 7686.907227 207.080688 1096.5 213.06955 559.431274 214.077484 899.340881 215.0858 10784.519531 215.095108 2436.013916 215.108917 525.386475 216.093399 5574.65918 216.104095 980.356201 217.064651 12700.879883 217.074661 2734.004883 217.087418 574.705322 217.100876 4176.841797 217.11116 974.768677 218.073059 7269.679199 218.108475 698.069885 219.080475 14348.179688 219.090851 3083.058105 219.103348 726.198303 219.116959 4146.228027 219.125107 925.163513 221.095581 658.477295 227.085327 773.883789 228.093689 930.270508 229.064606 2808.772949 229.075043 698.487671 229.100693 1067.301025 230.072571 1085.31897 231.080658 20391.970703 231.090515 4268.075195 231.104141 1134.68103 231.116776 1610.262939 232.088181 13826.709961 232.097427 3588.537109 232.111267 587.197327 232.123169 707.679626 233.096176 10690.769531 233.106995 2232.885986 233.116516 535.961182 233.122696 527.688416 233.131271 560.125305 234.103912 2693.094971 234.112183 771.844177 235.075928 1541.19104 243.080139 4235.333984 243.089676 1061.222046 244.088013 1048.793945 245.05954 1791.473022 245.096603 2494.664062 245.107681 608.160889 246.067856 944.137207 247.075394 15994.669922 247.086487 3234.111084 247.101715 733.036377 247.111969 1345.456055 249.090744 2157.089111 249.101227 654.810486 259.076538 815.274414 259.111664 1585.255981 259.12088 600.62738 260.081116 579.15387 261.091309 88031.148438 261.101654 15552.339844 261.123596 4351.379883 262.099304 5213.086914 275.107666 634.945007 278.1091 592.468018 END IONS BEGIN IONS TITLE=CCMSLIB00008851257 PEPMASS=340.191 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=IQAMDB NAME=Dihydroguatteriscine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(C)C2=C(C=CC=C2)C3=C([C@]1([H])NCC4)C4=C(OC)C(OC)=C3OC INCHI=InChI=1S/C21H25NO3/c1-21(2)14-9-7-6-8-12(14)15-16-13(10-11-22-20(16)21)17(23-3)19(25-5)18(15)24-4/h6-9,20,22H,10-11H2,1-5H3/t20-/m0/s1 INCHIAUX=WONCIMXOQMQKCW-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851257 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851257 SCANS=1 165.069778 17717.919922 167.085373 8918.658203 178.077774 29504.689453 178.08699 5330.460938 179.085449 73314.0625 179.094528 10638.429688 180.093094 11711.269531 181.100998 9975.120117 183.08049 5122.60498 189.069656 31772.439453 190.077759 59802.011719 190.086563 9708.097656 191.085526 49619.339844 191.094803 8023.063965 192.093353 29535.300781 192.101715 5007.946777 193.100891 28825.720703 193.110031 5494.433105 194.072464 5239.112793 194.108856 30998.919922 194.117691 6035.288086 195.080933 6541.060059 195.116867 10155.919922 201.070206 5299.910156 202.077713 51342.191406 202.086029 8747.347656 203.085464 83993.007812 203.094666 11678.700195 204.080597 7247.246094 204.09314 49648.851562 204.102661 8832.464844 205.064911 6049.106934 205.101166 126727.796875 205.110123 17698.789062 205.13028 5726.663086 206.07222 10793.480469 206.108795 36787.660156 206.118118 6338.256836 207.080475 112257.796875 207.089935 13610.200195 207.116486 18698.189453 208.088058 23636.759766 209.095978 10923.530273 215.085526 64474.289062 215.095383 10699.830078 216.093048 20904.410156 217.06456 14355.990234 217.088287 6026.064941 217.100952 49676.058594 217.110641 8977.764648 218.072647 147993.40625 218.082138 18703.359375 218.09639 17029.429688 218.108124 20427.910156 219.080399 123502.601562 219.08934 16721.210938 219.103668 13240.169922 219.116394 32110.929688 220.088104 22650.320312 221.059647 8454.708984 221.095978 26339.910156 221.105515 6049.625977 222.067642 8409.421875 222.103958 67089.21875 222.1138 10480.459961 223.111816 9168.545898 224.083084 6142.721191 229.101288 8839.331055 230.072617 17724.089844 231.080414 71812.742188 231.090088 10880.330078 231.104034 12841.889648 231.11618 11468.349609 232.07547 5467.251953 232.088135 69877.273438 232.098221 11760.110352 232.112656 8604.375977 233.082382 5646.990234 233.0961 210009.90625 233.105667 24151.449219 233.131058 12280.730469 234.067322 5014.132812 234.103897 113905.703125 234.113327 14324.370117 234.127274 9096.766602 234.138275 5434.746094 235.075455 120824.296875 235.085571 16582.939453 235.099594 9267.482422 235.111481 23581.5 236.082626 13740.120117 236.119537 6110.12207 237.091278 7332.393066 237.127487 28278.529297 237.137421 5420.630859 238.098953 6023.833984 243.080414 6411.057129 244.088058 6876.282227 245.060104 6642.832031 245.096115 61471.441406 245.105759 11359.980469 246.067291 17353.990234 246.090866 11683.05957 246.103775 72637.28125 246.11438 12235.080078 247.075363 134277.90625 247.085144 17524.869141 247.099258 58965.121094 247.111008 55990.5 247.123001 7281.579102 248.083252 22137.980469 248.119049 6063.287109 249.09108 34453.070312 249.127319 22223.140625 250.098816 84617.742188 250.110092 13872.889648 250.134659 5678.85791 251.10611 10881.120117 259.075043 6525.536133 259.111328 5182.132812 260.083374 10458.730469 260.119415 5171.299805 261.091003 150870.0 261.101105 19365.900391 261.115295 13375.009766 261.127136 15330.540039 262.09903 344976.0 262.108704 31186.259766 262.12146 28703.859375 262.13559 22088.900391 263.070282 152815.0 263.081421 23347.880859 263.106018 30159.439453 265.086273 6558.725098 265.122345 68917.882812 265.132416 11740.719727 275.106628 14634.870117 276.114166 11150.0 277.085724 57060.671875 277.097198 11928.530273 277.122314 75839.546875 277.145996 6789.202148 278.09375 186425.5 278.104279 23737.800781 278.125763 10830.429688 292.108612 5508.494141 293.11734 49507.71875 293.12854 9571.955078 END IONS BEGIN IONS TITLE=CCMSLIB00008851258 PEPMASS=334.107 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=IQAMDB NAME=Dihydrosanguinarine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1c2c3cc(OCO4)c4cc3ccc2c5ccc(OCO6)c6c5C1 INCHI=InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 INCHIAUX=CIUHLXZTZWTVFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851258 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851258 SCANS=1 160.039474 6586.412109 175.054153 5732.667969 176.061523 10042.660156 177.068939 5728.980957 178.077896 3470.503906 188.061966 10698.599609 189.069855 29411.759766 189.078918 4437.037109 190.06485 4263.023926 190.077271 15591.69043 191.073395 6334.878906 191.085281 10170.429688 200.061951 4984.916992 201.057159 4132.619141 201.069687 22657.849609 201.079926 3596.133057 202.065201 43065.539062 202.077377 60951.488281 202.087341 9293.242188 203.072876 55243.609375 203.084702 27920.539062 203.094849 5147.646973 204.080887 64956.660156 204.090042 11294.730469 205.064545 6370.99707 205.088501 22552.660156 205.09819 3712.565918 206.095444 5555.354004 214.065414 3650.541016 215.072266 6092.439941 216.056976 3136.435059 216.080566 20593.970703 216.090988 3290.522949 217.064468 10705.110352 217.088394 50534.730469 217.098495 8290.100586 218.07254 11050.209961 218.085938 3337.705078 218.096375 101002.5 218.106384 15896.05957 219.080688 12090.620117 219.101425 8773.591797 220.075653 3701.833984 220.109634 5554.380859 227.072739 3409.498047 228.080612 10763.969727 229.064255 6146.833984 229.087692 4825.829102 230.059937 67991.640625 230.071381 17657.460938 230.095139 8992.933594 231.067657 24480.189453 231.080078 17497.099609 231.09024 3126.211914 232.075775 334698.90625 232.085571 40208.441406 232.110901 13842.80957 233.059738 22289.089844 233.083405 60463.269531 233.09317 7816.387207 234.091354 44591.96875 234.101288 7534.434082 244.075333 15707.669922 245.060165 6616.923828 245.082489 12024.950195 246.067612 130402.601562 246.077988 18312.630859 246.091415 75748.320312 246.101822 16405.890625 247.075333 14232.169922 247.097885 19136.169922 247.108307 4121.290039 248.070358 6725.320801 248.105942 9380.06543 258.054901 15756.759766 258.065948 4079.288086 258.09137 3064.351074 259.062775 11997.480469 259.075134 38951.269531 259.086426 7186.633789 260.070709 498010.09375 260.081635 124242.796875 260.108002 25294.019531 261.078461 305295.90625 261.088654 35636.398438 261.114563 13342.269531 262.086151 79404.046875 262.096558 12121.969727 272.069763 11296.94043 273.078369 3331.844971 274.062622 14881.910156 274.072449 3312.916992 274.086151 37520.910156 274.096985 6580.478027 275.070221 9319.146484 275.093079 37485.300781 275.103973 7271.48584 276.065613 8096.50293 276.101868 43655.269531 276.112701 7568.785156 277.105835 3432.337891 287.069733 3285.225098 287.093536 6448.796875 288.065552 278945.8125 288.076538 56369.160156 288.104218 13088.860352 289.073029 58405.769531 289.084106 13604.459961 289.110901 3104.136963 290.081299 559218.3125 290.09198 46861.429688 290.119446 27280.080078 291.084595 9259.201172 302.080475 5555.795898 303.064819 16203.379883 303.088257 11716.589844 304.072906 3050.458984 304.096375 15143.150391 304.107361 3098.726074 305.100342 5779.771973 316.060425 169879.0 316.071747 24435.410156 316.098175 6499.164062 317.065948 5317.515137 317.081268 6617.286133 318.07666 1420992.0 318.114227 96523.476562 319.080536 20407.119141 319.091553 3581.493896 332.091125 7466.190918 333.095215 6950.03418 END IONS BEGIN IONS TITLE=CCMSLIB00008851259 PEPMASS=326.139 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=IQAMDB NAME=Discoguattine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]12CC3=CC(OC)=CC(OC)=C3C4=C1C(CCN2)=CC5=C4OCO5 INCHI=InChI=1S/C19H19NO4/c1-21-12-5-11-6-13-16-10(3-4-20-13)7-15-19(24-9-23-15)18(16)17(11)14(8-12)22-2/h5,7-8,13,20H,3-4,6,9H2,1-2H3/t13-/m1/s1 INCHIAUX=RYQZFXDNXUJJOP-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851259 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851259 SCANS=1 152.062424 1479.464966 164.063019 531.300476 165.06955 10293.719727 165.077438 2192.647949 166.076569 643.687683 167.085617 1946.078003 167.093048 721.698975 168.056366 568.468079 176.06134 634.105774 177.069595 2161.112061 177.078537 532.184998 178.077713 10523.089844 178.086533 1964.969971 179.085251 4761.025879 179.094696 969.539978 180.093246 898.023315 181.06488 796.383118 189.069855 3408.888916 190.078979 4078.056885 191.085678 3846.998047 191.093155 914.742615 192.056152 1099.699951 193.064499 11839.360352 193.074188 2409.851074 193.100342 588.839478 194.073227 804.910828 195.080048 3446.413086 195.090622 689.087524 201.070587 749.122498 202.078125 818.008911 203.085464 512.036499 204.056671 1108.45105 205.064743 6478.023926 205.07457 1197.234985 206.072006 3144.048096 207.04303 773.473389 207.080017 6520.403809 208.088058 4441.121094 208.098175 866.588623 211.074142 527.453186 217.06424 720.688171 218.072159 1552.406006 219.080307 2836.209961 219.091263 563.500488 220.05217 1048.119019 220.088684 1238.777954 221.059631 9637.926758 221.09552 1319.140015 222.066727 1626.285034 222.103195 546.236816 223.07547 7332.941895 231.080887 734.538086 233.059769 1078.707031 234.067642 2076.919922 235.075439 13063.94043 235.100494 501.918396 236.083252 4253.646973 236.093414 968.191772 237.092133 1056.567017 247.075089 2561.250977 247.084991 510.245697 248.081955 1030.527954 249.054199 1778.29895 249.090088 1263.900024 250.101105 695.583374 251.069977 7529.874023 251.105896 834.570679 261.091156 921.296082 263.070129 2097.462891 264.078186 1438.594971 265.085663 983.299011 266.093811 543.453674 277.085938 4578.615234 277.098083 941.867371 END IONS BEGIN IONS TITLE=CCMSLIB00008851260 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Discretamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c([C@]3([H])Cc4c(CN3CC2)c(OC)c(O)cc4)c1 INCHI=InChI=1S/C19H21NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 INCHIAUX=OPLHOPJAFJJLPX-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851260 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851260 SCANS=1 103.054207 33964.449219 105.06987 22486.419922 106.065186 22830.810547 107.04924 29537.949219 107.073128 29131.589844 108.057022 45096.789062 115.054176 33631.441406 118.065292 63542.660156 119.049301 224478.296875 119.056664 22281.349609 122.036507 21551.599609 123.08075 30174.150391 131.049179 32614.490234 134.060272 352170.1875 134.068069 35110.289062 135.068115 736216.875 135.076172 51787.910156 135.095291 29699.210938 136.052078 133929.796875 137.059982 60307.589844 146.060165 48435.058594 147.068329 23144.810547 148.075943 22878.240234 151.075546 149038.09375 161.047318 43361.378906 162.05513 91772.09375 163.063431 3738695.0 163.093216 174038.5 164.067261 59774.351562 176.070755 101506.101562 178.086761 2152466.0 178.117767 98299.609375 179.088257 35351.628906 190.077927 20184.839844 191.085709 20660.5 207.080521 25895.259766 252.102142 37074.519531 266.081329 23896.980469 280.096832 22666.050781 281.104706 43583.328125 282.076324 32871.878906 297.099701 27869.300781 312.122833 22795.269531 END IONS BEGIN IONS TITLE=CCMSLIB00008851261 PEPMASS=342.17 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=IQAMDB NAME=Discretine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c([C@]3([H])Cc4c(CN3CC2)cc(OC)c(OC)c4)c1 INCHI=InChI=1S/C20H23NO4/c1-23-18-10-15-12(7-17(18)22)4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(15)21/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1 INCHIAUX=FSKPDOZBWMKQBY-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851261 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851261 SCANS=1 105.069992 6742.007812 106.06575 4639.294922 107.048965 8086.030762 107.072968 9820.00293 108.056732 5847.253906 115.054222 4676.043945 118.041313 3177.646973 118.065193 21341.210938 118.072685 3028.425049 119.048965 23532.429688 119.056808 3366.101074 120.044525 3782.553955 121.064552 7476.871094 123.080605 9382.720703 131.049469 4699.63916 133.052246 5185.320801 134.060242 93955.796875 134.067932 11647.120117 135.067917 224823.796875 135.076141 23922.289062 136.051849 15041.740234 136.07045 3909.271973 136.075241 3109.572021 146.036926 3648.678955 146.060226 9005.469727 147.067886 5017.104004 148.039093 4142.711914 148.074966 3219.62793 150.09137 5053.065918 151.075485 28085.470703 151.083511 3799.658936 161.047089 9306.011719 161.058716 3871.516113 162.054855 21936.150391 162.063889 3226.987061 163.06308 1260132.0 163.080658 62538.539062 163.092834 55445.589844 164.066208 25859.529297 164.075562 4077.39209 165.09111 8084.439941 176.070816 19990.220703 176.079025 3623.768066 178.086472 729097.625 178.095367 50351.160156 178.117477 32309.679688 179.089661 17188.359375 190.086029 3339.214111 268.096893 4461.490234 283.120117 6902.401855 296.092651 3800.541992 326.138672 9618.083008 END IONS BEGIN IONS TITLE=CCMSLIB00008851262 PEPMASS=326.139 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=IQAMDB NAME=Domesticine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(c2cc(OCO3)c3cc2C[C@]4([H])N(CC5)C)c4c5cc1OC INCHI=InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 INCHIAUX=ZMNSHBTYBQNBPV-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851262 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851262 SCANS=1 151.054382 233431.5 151.062683 28344.029297 152.062012 53614.949219 153.070084 53014.019531 165.070084 326711.1875 165.0784 34313.25 166.077789 230412.40625 166.086609 28685.019531 167.085434 31059.039062 176.062408 710555.8125 176.07132 47056.859375 176.093399 29142.339844 177.070358 2025927.0 177.101303 91018.03125 178.077774 263266.6875 178.086716 32710.929688 179.085709 228326.5 179.094589 28560.789062 181.064636 52187.699219 185.060013 33192.441406 187.054489 73218.109375 189.070175 309805.59375 189.078934 30422.289062 190.077789 37307.179688 191.08577 68736.25 193.064972 97501.210938 194.07283 171889.296875 194.081955 21182.230469 199.039124 20872.369141 204.056976 46131.878906 205.065369 2049777.0 205.098572 98074.34375 206.070648 52996.550781 207.080658 37664.949219 209.060028 228699.59375 209.069489 28759.449219 209.095734 34212.578125 210.067429 22119.560547 215.049255 22837.800781 221.05986 33614.679688 222.067749 91291.203125 223.075562 171517.40625 223.085663 20851.330078 224.083374 72226.921875 225.054916 27410.539062 233.060059 447573.3125 233.069992 45910.890625 234.067261 33262.960938 235.075821 790505.375 235.085541 50222.128906 235.111496 37081.261719 237.054733 42134.480469 238.062607 37098.511719 245.05983 47572.410156 251.070648 90106.28125 252.078201 100207.101562 261.055084 40538.398438 262.062653 33794.109375 263.070465 68862.453125 280.073181 38106.488281 END IONS BEGIN IONS TITLE=CCMSLIB00008851263 PEPMASS=372.145 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=IQAMDB NAME=Duguetine N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[N+]1([O-])[C@@]2([H])C3=C(C4=CC(OC)=C(OC)C=C4[C@@H]2O)C5=C(OCO5)C=C3CC1 INCHI=InChI=1S/C20H21NO6/c1-21(23)5-4-10-6-15-20(27-9-26-15)17-11-7-13(24-2)14(25-3)8-12(11)19(22)18(21)16(10)17/h6-8,18-19,22H,4-5,9H2,1-3H3/t18-,19-,21?/m0/s1 INCHIAUX=XKKFNYKNDDHAQC-CHEUHSMRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851263 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851263 SCANS=1 141.069809 608.03717 152.061752 741.503113 153.070038 1156.027954 155.086502 704.477417 165.070221 2846.75293 166.076782 726.369629 167.084946 999.567017 169.065994 1504.947998 177.070541 859.072693 178.077759 1409.448975 179.085953 1178.796021 181.064758 4032.690918 181.07402 1001.205017 182.072388 1013.986023 183.080353 3137.458008 183.089325 597.430115 185.057831 487.913208 190.086243 1019.473022 192.056274 632.386597 193.06488 2053.356934 193.074265 517.187012 194.073074 1804.675049 195.08046 3189.071045 195.090271 693.510986 196.087982 5943.938965 196.09906 847.280884 197.059586 2764.420898 197.069305 576.721008 198.067062 450.5466 199.074982 576.119873 205.064987 1406.889038 206.072693 1485.687988 206.082413 555.055115 207.080246 1681.072021 208.089081 3094.429932 208.097855 515.970703 209.059601 2509.269043 209.068817 683.796082 210.067856 1657.760986 211.075424 8442.464844 211.084625 566.8125 211.097961 450.730103 212.082809 2387.440918 212.094147 503.587189 213.090973 905.394775 220.054321 1276.147949 221.059601 2038.937988 221.071808 619.742676 222.067429 2014.660034 222.079666 452.689697 223.075058 7331.006836 223.085648 1340.911011 224.083389 4521.65918 224.093689 1184.213013 225.054749 1500.230957 225.089996 1086.345947 226.063858 737.882629 227.07074 597.83667 227.106537 2106.707031 234.067429 971.35791 235.074524 2492.187988 236.08345 2920.291992 236.093796 600.503113 237.054474 2148.718994 237.0923 897.977417 238.061371 1391.026001 238.070328 519.702881 239.06987 5652.733887 239.080994 1141.92395 239.107025 2233.00708 240.077866 1535.656006 241.085571 1335.067017 249.055099 903.531677 250.062759 1528.880005 251.070099 4309.749023 251.078964 973.005981 251.092896 509.956909 252.078079 3565.913086 252.087021 852.646179 252.101974 569.354126 253.085754 1814.328979 253.095184 535.911682 254.093124 816.512878 255.06842 510.238007 255.100952 1488.772949 263.069946 1245.025024 263.076477 504.083893 264.077484 724.432922 265.084503 561.135925 266.057587 511.145294 266.094177 549.073486 267.064606 2992.941895 267.076141 887.696228 267.100952 4049.270996 267.111237 978.372803 268.073151 1903.956055 269.079407 849.023926 277.087341 590.094116 279.064514 2460.522949 279.077576 516.27002 280.070221 922.865112 280.074615 956.380127 281.080139 2072.61792 281.093262 616.154297 294.087158 715.013306 295.058716 1799.639038 295.0961 2753.889893 296.067688 1061.947998 297.076172 710.181519 310.106354 851.969727 311.089752 1560.077026 311.096375 695.118713 312.098419 836.474915 326.136993 520.666687 338.101501 553.562073 END IONS BEGIN IONS TITLE=CCMSLIB00008851264 PEPMASS=342.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Duguevanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(C1=C2OCO1)=C3C4=C2C(C(O)=CC(OC)=C5)=C5C[C@@]4([H])NCC3 INCHI=InChI=1S/C19H19NO5/c1-22-10-5-9-6-12-15-11(3-4-20-12)17(23-2)19-18(24-8-25-19)16(15)14(9)13(21)7-10/h5,7,12,20-21H,3-4,6,8H2,1-2H3/t12-/m1/s1 INCHIAUX=QMUITAHSZWMILL-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851264 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851264 SCANS=1 141.070023 8265.991211 151.054214 6863.26416 152.06192 30146.529297 153.069763 86635.6875 153.07811 11619.379883 155.085693 8592.78125 164.062027 17316.730469 165.069809 114798.5 165.078278 14396.209961 166.077545 57960.699219 166.086685 9971.625 167.049301 8103.770996 167.085266 23265.050781 168.056839 15320.129883 168.093262 5344.559082 169.064529 17089.0 176.061905 20437.949219 177.069794 33852.070312 177.078445 5486.671875 178.077469 87228.203125 178.086212 11818.540039 179.085449 33441.949219 180.056961 9697.036133 181.064743 255026.203125 181.072769 25389.429688 181.096649 11703.910156 182.072327 16709.460938 183.080261 39252.210938 183.089462 7095.799805 189.069595 24566.75 190.077316 14317.589844 191.049042 5832.437012 191.08519 15753.44043 192.057037 47247.371094 192.065384 6645.391113 193.06459 89060.570312 193.073914 11566.990234 193.096313 5347.065918 194.072464 114700.296875 194.081635 14686.530273 195.043579 10885.110352 195.080322 75943.25 195.089279 11468.459961 196.051422 8133.912109 196.088211 86481.1875 196.097687 13370.790039 197.05957 17429.599609 198.067642 5105.61377 199.075272 6572.183105 202.077667 10047.589844 203.085846 5758.727051 204.057037 12007.589844 205.06459 59154.859375 205.073837 10529.030273 206.072647 51192.980469 206.081757 9855.482422 207.044144 6396.631836 207.080154 39126.589844 207.09021 6864.748047 208.051727 10415.259766 208.08812 25769.279297 209.059692 139474.90625 209.069397 17889.429688 209.095398 30974.619141 210.067215 17960.580078 211.075409 87741.328125 211.084869 12211.049805 211.10817 5739.079102 212.082703 10003.05957 217.064651 5033.775879 218.072464 10699.700195 219.043808 6252.316895 219.0802 17204.550781 220.051849 39389.0 220.061157 7394.39502 220.088028 7189.304199 221.059677 104015.898438 221.069092 14148.650391 221.095551 9897.120117 222.067245 50296.558594 222.07724 8777.118164 223.038986 7780.280762 223.075241 77688.09375 223.085327 11012.049805 224.083115 221469.5 224.093109 23703.230469 224.113708 10059.129883 225.054352 13016.360352 225.090744 19986.279297 227.070435 7401.016113 233.059174 15088.139648 234.06749 28052.599609 235.075302 100095.898438 235.08551 13430.200195 236.046906 10503.519531 236.082886 30519.789062 236.093353 6174.10498 237.054535 87164.226562 237.064178 12667.870117 237.090881 40522.628906 238.062271 16303.120117 238.098129 5486.601074 239.070099 52216.839844 239.080078 9247.320312 239.105835 8228.885742 240.078079 5465.371094 247.075134 7696.097168 248.046417 9391.553711 249.054428 34493.5 249.064713 5419.580078 249.090805 10978.790039 250.062302 23467.519531 251.070068 75374.078125 251.080353 11090.320312 252.078079 59098.511719 252.08876 10211.769531 253.049347 6933.509766 253.085678 20311.730469 254.093506 5588.155762 261.054443 7551.995117 262.062286 5380.561035 263.070129 55443.300781 263.080841 9612.186523 264.077606 13130.030273 265.049377 17104.380859 265.085754 38464.75 265.096466 6232.862793 266.056854 6434.660156 267.065125 19790.160156 267.101318 10083.75 275.070343 5090.811035 277.049469 8368.765625 277.085663 5358.617188 278.057251 11143.599609 279.065155 49762.511719 279.076324 9091.209961 280.072845 17715.240234 281.080444 21452.330078 291.065094 11656.719727 293.080597 24809.310547 293.090088 5792.615234 295.060089 6664.401855 307.059723 5248.654785 309.075623 13352.179688 END IONS BEGIN IONS TITLE=CCMSLIB00008851265 PEPMASS=481.304 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=IQAMDB NAME=Emetine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@H]1CN2CCc3c([C@]2([H])C[C@@H]1C[C@]4([H])c5cc(OC)c(OC)cc5CCN4)cc(OC)c(OC)c3 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851265 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851265 SCANS=1 146.069641 16284.639648 147.070374 12205.830078 150.065735 15068.719727 151.0728 11841.900391 160.085236 14994.80957 162.087479 13886.089844 164.080795 11118.980469 165.089127 78329.609375 176.076538 21188.480469 177.088104 42416.820312 179.102188 14411.75 189.089096 9378.728516 190.08519 38312.179688 191.09996 15768.519531 192.099609 46055.621094 194.114609 10142.280273 203.102371 10837.94043 205.107468 31068.550781 206.115524 11599.169922 230.115753 37287.070312 231.123505 16475.449219 244.130646 13192.540039 246.146912 138939.09375 256.13208 9336.389648 258.147125 11801.950195 272.162323 20705.25 274.177185 35518.320312 END IONS BEGIN IONS TITLE=CCMSLIB00008851266 PEPMASS=296.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Episteporphine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1C[C@@H](c2c3c(c4c(C[C@@]13[H])cccc4)c5c(OCO5)c2)O INCHI=InChI=1S/C18H17NO3/c1-19-8-14(20)12-7-15-18(22-9-21-15)17-11-5-3-2-4-10(11)6-13(19)16(12)17/h2-5,7,13-14,20H,6,8-9H2,1H3/t13-,14+/m1/s1 INCHIAUX=RCKNRLRYLSSRKX-KGLIPLIRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851266 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851266 SCANS=1 115.053482 2270.884033 139.053696 6002.845215 141.069641 2783.042969 151.05397 5204.96582 152.061829 12289.349609 153.069687 3774.066895 163.053864 14681.700195 164.061813 6701.606934 165.069946 75256.59375 165.078751 9763.28418 165.096878 2311.378906 166.077713 18871.390625 166.086731 2765.843018 167.085068 2505.850098 176.061646 13299.219727 176.071075 2276.888916 177.069641 20512.660156 177.078796 3430.98999 178.07753 112970.203125 178.086151 14460.330078 179.085403 66176.703125 179.093903 10050.19043 180.056473 8002.84082 187.054199 6821.14502 188.062057 26573.169922 188.071716 3236.724121 189.070007 1278886.0 189.089615 58294.480469 189.102081 60604.789062 190.076492 39384.898438 190.085754 6698.563965 191.08519 28807.570312 191.094666 4226.049805 192.056854 6808.117188 192.092331 2540.113037 193.064651 34131.460938 193.074585 4270.532227 193.100327 2129.659912 194.072708 7974.344238 201.069092 5941.01416 202.077698 20589.609375 202.087936 3199.081055 203.072739 2473.893066 203.085403 7327.717773 204.080551 35827.050781 204.090393 6174.574219 205.064346 10202.80957 205.088379 13140.269531 205.098129 2864.719971 206.071777 2201.756104 207.080811 5700.951172 215.073685 2134.396973 216.080688 7589.98877 217.064743 74286.820312 217.074905 9736.220703 217.088287 5719.084961 217.097687 2667.783936 218.072495 19918.240234 218.082565 3081.841064 218.096527 11296.049805 218.106155 2309.50293 219.080109 11441.0 219.103638 4583.121094 220.11203 5708.174805 221.059784 21060.490234 222.067368 11890.519531 222.077255 2331.7771 228.080612 3443.717041 229.087555 4211.539062 230.096436 11704.599609 231.10437 9424.09375 232.075119 4366.829102 233.082779 5614.305176 235.075119 9614.780273 244.075958 3432.758057 245.081909 2560.939941 246.091034 4805.312988 262.085968 6268.805176 END IONS BEGIN IONS TITLE=CCMSLIB00008851267 PEPMASS=296.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Epiushinsunine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCc2c3c(c4c([C@@H]([C@@]13[H])O)cccc4)c5c(OCO5)c2 INCHI=InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17-/m0/s1 INCHIAUX=NVMGTUCOAQKLLO-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851267 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851267 SCANS=1 152.06073 976.835083 165.070419 1193.464966 166.073669 2055.763916 177.070099 1583.619019 178.078232 11070.44043 178.088028 1373.75 179.085419 4663.274902 189.069901 4348.904785 189.078613 905.330627 191.0849 872.572205 195.075012 1407.021973 204.080872 6605.625977 204.08812 1071.661987 204.092621 876.069275 205.066162 891.702515 205.088852 2277.531982 206.069824 807.264526 207.078888 2978.800049 218.0961 2459.095947 220.076401 915.54187 220.111771 1085.255005 232.075745 2076.022949 248.070358 1262.280029 262.08609 1158.526001 END IONS BEGIN IONS TITLE=CCMSLIB00008851268 PEPMASS=350.14 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=IQAMDB NAME=Fagaronine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2ccc(c(cc(OC)c(OC)c3)c3c[n+]4C)c4c2c1 INCHI=InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1 INCHIAUX=OOKZVPUCASIEBL-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851268 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851268 SCANS=1 191.073578 25889.230469 204.078308 21027.640625 206.095688 20338.080078 220.075531 51503.011719 233.082947 25245.099609 234.091019 64108.898438 236.105942 20992.230469 246.089722 25794.519531 248.07048 57430.199219 249.077988 24786.130859 262.085938 78423.398438 263.093719 64306.53125 264.100983 27410.320312 276.068176 26572.25 290.081421 35515.03125 291.088898 84513.859375 292.096527 61925.648438 306.11203 34522.140625 307.120148 118809.398438 319.084106 25452.890625 320.091125 27111.369141 334.107117 60240.960938 335.114624 184190.796875 350.138458 71339.03125 END IONS BEGIN IONS TITLE=CCMSLIB00008851269 PEPMASS=352.116 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=IQAMDB NAME=Fumariline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1[C@@]2(c3cc(OCO4)c4cc3CCN2C)Cc5ccc6c(OCO6)c15 INCHI=InChI=1S/C20H17NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7H,4-5,8-10H2,1H3/t20-/m0/s1 INCHIAUX=GGQGUBWFVKJOER-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851269 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851269 SCANS=1 135.043777 22661.509766 151.05397 10182.370117 152.061691 8225.611328 164.061737 6926.817871 165.069717 55662.199219 176.06189 20872.240234 177.071304 24693.429688 189.069809 12980.450195 193.064545 14709.759766 205.064514 28011.410156 221.059235 12273.150391 223.074646 12881.879883 233.060349 12528.790039 235.074829 8815.563477 251.070358 17526.509766 261.056824 5769.187988 263.069855 12563.700195 279.06485 11829.280273 281.080078 6664.224121 291.064758 10305.360352 303.065063 9117.621094 309.075287 5466.821777 END IONS BEGIN IONS TITLE=CCMSLIB00008851270 PEPMASS=356.186 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=IQAMDB NAME=Glaucine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc2c(C[C@]3([H])N(CCc4c3c2c(OC)c(OC)c4)C)c1 INCHI=InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1 INCHIAUX=RUZIUYOSRDWYQF-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851270 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851270 SCANS=1 152.061722 11157.80957 153.069687 13014.44043 165.069733 62722.070312 166.077591 15965.379883 167.085266 14722.44043 176.061752 10353.69043 177.069641 23842.730469 178.077591 100823.898438 178.086655 11848.44043 179.085342 65994.773438 180.092743 15414.009766 181.064575 60528.070312 181.100647 12852.980469 182.072678 10377.919922 189.069794 84308.640625 189.078934 10623.900391 190.077667 104503.601562 190.086868 12651.669922 191.085419 232840.59375 191.094193 24941.529297 192.056793 12674.209961 192.093002 39161.601562 193.064606 44727.320312 193.100876 23649.539062 194.072418 54153.25 195.080338 80238.25 195.090027 10868.049805 196.088058 54183.648438 201.069763 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123187.203125 233.106186 14697.160156 234.067413 91909.4375 234.077667 12059.400391 234.103546 23031.779297 235.075226 189581.5 235.085312 23522.169922 235.109207 10318.05957 236.083206 528209.0 236.093674 30653.789062 236.105042 23451.630859 236.118927 21082.320312 237.054367 20000.480469 237.090378 54111.230469 238.098602 20828.199219 239.106506 153563.203125 239.116776 18405.929688 246.06723 15648.700195 247.075134 52885.769531 248.083008 80333.328125 248.093765 11494.0 249.054169 24736.710938 249.09082 148330.703125 249.101501 18114.839844 250.062225 15687.759766 250.098831 101025.101562 250.109451 13289.419922 251.069977 66595.859375 251.106598 331513.5 251.116394 30229.929688 251.143036 14865.830078 252.078003 116215.796875 252.088562 15257.269531 252.110794 10952.290039 261.091064 31683.519531 262.062073 18135.910156 262.098633 10715.379883 263.069946 40494.800781 263.106567 30813.609375 264.07785 85933.757812 264.08844 11746.589844 265.085175 17820.980469 266.093567 17528.519531 267.10141 172745.296875 267.111481 21492.539062 277.085693 73933.859375 278.093475 35696.761719 279.064941 13897.169922 279.101501 190635.5 279.11203 22514.640625 280.07251 27823.779297 294.124908 21285.679688 295.096405 171789.796875 295.107483 22027.929688 END IONS BEGIN IONS TITLE=CCMSLIB00008851271 PEPMASS=298.145 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=IQAMDB NAME=Glaziovine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(C2(C[C@]3([H])N(CC4)C)C=CC(C=C2)=O)c3c4cc1OC INCHI=InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m0/s1 INCHIAUX=PNJUPRNTSWJWAX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851271 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851271 SCANS=1 141.070023 3262.170898 151.054474 5465.480957 152.062225 23769.400391 152.071182 3379.165039 153.07019 4842.152832 160.075668 2884.672119 165.070114 26450.109375 165.07869 4187.329102 166.077866 10629.879883 167.08551 11564.580078 169.064789 2906.47998 176.062134 10032.860352 176.071045 3096.163086 177.070114 12444.230469 178.07785 15914.80957 179.086044 3832.185059 181.064713 7097.706055 189.070023 8176.201172 190.077454 2584.365967 194.072693 12147.070312 195.080811 7019.299805 197.059738 4074.322998 205.065109 4724.111816 207.080688 4243.834961 221.059631 3019.183105 223.075806 2682.227051 END IONS BEGIN IONS TITLE=CCMSLIB00008851272 PEPMASS=328.154 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=IQAMDB NAME=Govadine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(OC)cc(C[C@]23[H])c(CN2CCc4c3cc(O)c(OC)c4)c1 INCHI=InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-6-16(21)19(24-2)8-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 INCHIAUX=FQPSOJRHFJUUMC-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851272 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851272 SCANS=1 103.054031 7277.948242 105.069901 5868.0 106.065193 8443.749023 107.049248 7451.530762 107.072983 15168.490234 107.080421 1920.845947 108.056984 14244.929688 108.064346 2059.791992 108.08078 1407.607056 115.054176 7301.059082 116.048981 3371.291992 117.057358 4065.104004 118.041168 2665.672119 118.065086 28368.519531 118.072639 3772.154053 119.049011 43423.488281 119.056671 5514.61084 119.073494 3158.048096 120.04464 7016.341797 120.052864 1437.064941 121.064911 3916.637939 122.036369 6500.268066 123.04422 1924.563965 123.080551 13953.969727 123.088272 1796.265015 130.065323 2562.563965 131.04892 8940.347656 131.072708 2080.712891 132.081207 1823.395996 133.05217 8085.574219 133.064072 2469.571045 134.06012 157890.703125 134.067841 16259.669922 134.08461 5575.742188 135.043823 2133.628906 135.067978 334280.8125 135.075989 25519.400391 135.095337 13348.269531 136.051895 27967.380859 136.060242 4187.304199 136.074875 3496.518066 137.059708 17579.109375 137.068069 2273.822998 143.049042 2042.437012 146.036377 6719.61377 146.060043 15480.230469 146.068237 2264.469971 147.0439 2488.657959 147.067886 8038.833008 148.039169 4914.666016 148.075836 4587.851074 149.060181 2085.058105 150.091217 6627.619141 151.075424 39429.710938 151.083893 4668.579102 160.051987 1608.844971 160.075806 3185.875 161.047089 14052.969727 161.05899 5790.214844 161.08313 1790.27002 162.054947 32774.96875 162.063416 4917.087891 163.063278 1665075.0 163.092941 82677.101562 163.23555 1470.222046 163.248322 1661.032959 164.066803 6816.509766 165.069656 1468.050049 175.062912 2279.105957 176.070557 37641.539062 176.079803 5701.069824 177.078171 2811.145996 178.075485 1516.525024 178.086594 950624.875 178.095444 11301.839844 178.117203 48230.921875 179.088196 5233.008789 189.069199 1718.761963 189.078415 1730.276978 190.077866 2356.947998 190.086395 8866.094727 191.085663 3063.520996 191.093994 3825.770996 207.080505 2938.437012 208.088013 2230.89209 219.080505 2616.2229 224.106583 2859.513916 226.087021 1886.796021 227.094025 2772.093994 235.075348 1721.352051 236.082794 1631.18396 237.078674 1877.796997 238.086029 1857.942017 242.117722 3663.412109 252.101929 4624.578125 255.088608 2643.931885 266.08136 2097.193115 269.104462 1557.092041 270.112518 4388.13916 280.097198 2054.589111 281.104584 2109.725098 283.083527 2319.178955 284.126984 2847.839111 297.099426 1587.036987 298.106964 1554.916016 312.123016 7283.606934 END IONS BEGIN IONS TITLE=CCMSLIB00008851273 PEPMASS=322.144 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=IQAMDB NAME=Guadiscine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(C)C2=C(C=CC(OC)=C2)C3=C(C1=NCC4)C4=CC5=C3OCO5 INCHI=InChI=1S/C20H19NO3/c1-20(2)14-9-12(22-3)4-5-13(14)17-16-11(6-7-21-19(16)20)8-15-18(17)24-10-23-15/h4-5,8-9H,6-7,10H2,1-3H3 INCHIAUX=ASTGNJYKPPDKTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851273 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851273 SCANS=1 178.078568 1411.214966 179.086395 1330.628052 181.088272 1206.715942 191.073212 3138.797119 191.080673 1008.778992 191.085739 1113.006958 193.088882 7021.562012 193.099274 1444.713013 194.097382 1007.734009 204.081345 2227.51001 205.088837 6456.246094 205.099579 1270.921021 206.096527 6231.473145 206.106323 1413.284058 207.103439 2040.337036 208.112228 8844.139648 217.088455 1020.979004 218.097275 3959.349121 219.067902 7894.98584 219.078293 1847.375977 219.10379 1130.437012 220.075287 3641.662109 220.087189 1275.868042 220.112656 3093.228027 221.083588 13242.879883 221.094284 3144.302002 222.090805 1892.959961 222.126999 1134.563965 224.106247 1925.220947 231.068008 1483.26001 232.075134 1452.110962 232.087585 1586.345947 233.083832 17351.220703 233.096451 3821.806885 234.091415 34072.359375 234.10199 6492.00293 234.115112 1274.291016 234.123779 1528.634033 234.128601 1416.081055 235.099701 10343.959961 235.11113 1701.479004 236.107117 11913.730469 237.090439 1209.036011 246.090714 1622.598999 247.063324 6129.193848 247.07518 1654.187012 247.099014 3778.756104 248.071686 3281.512939 248.08371 1737.004028 248.10701 39508.519531 248.116837 7911.560059 248.133087 1900.364014 248.143127 1850.390015 249.078751 41042.960938 249.088821 9028.118164 249.114624 4980.208008 250.12265 4727.48291 260.082581 1179.098022 261.078949 4968.937012 261.091003 3266.024902 261.114929 2864.594971 262.08667 42580.589844 262.122406 2035.025024 263.094116 38088.480469 263.104706 7989.652832 263.120819 1857.139038 263.131073 1606.605957 264.102112 140933.09375 264.112183 24260.060547 264.134491 6092.599121 265.087402 1583.120972 265.106506 2238.826904 275.093658 1501.260986 276.101868 49428.109375 276.112091 9793.367188 276.139587 2472.572021 277.073364 6680.529785 277.084137 1797.848999 277.110077 5799.983887 278.0802 1202.447998 278.117493 10164.070312 278.129181 2236.01001 279.101196 1523.777954 279.124878 2726.071045 290.081238 1932.166016 290.093536 1017.083984 291.089386 24014.769531 291.100891 6852.440918 291.115723 1535.093994 291.127502 1089.477051 292.096924 65619.421875 292.108887 13048.009766 292.135468 3001.163086 304.097046 3121.206055 305.104767 34834.820312 306.11261 114451.296875 306.12326 20458.769531 306.148804 5145.505859 307.120453 76361.601562 307.132019 14544.280273 307.16095 1664.60498 307.207123 1377.293945 END IONS BEGIN IONS TITLE=CCMSLIB00008851274 PEPMASS=336.123 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=IQAMDB NAME=Guatterfriesidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=CC(C2(C)C)=C(C=C1)C3=C(C2=NC=C4)C4=C(OC)C5=C3OCO5 INCHI=InChI=1S/C20H17NO4/c1-20(2)13-8-10(22)4-5-11(13)14-15-12(6-7-21-19(15)20)16(23-3)18-17(14)24-9-25-18/h4-8,22H,9H2,1-3H3 INCHIAUX=FVPMPEMTUYPMCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851274 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851274 SCANS=1 163.054214 781.472595 164.063629 659.891418 165.069443 7018.737793 165.078171 1064.777954 177.056961 838.447388 180.080673 770.408875 190.064072 777.653015 191.072922 10053.209961 191.082184 1748.031006 192.080109 8767.068359 192.089355 1603.050049 193.064087 1501.973022 194.096481 658.621826 195.080017 638.250671 202.064011 1133.0 204.080399 1037.949951 205.087112 634.977417 207.067642 1042.215942 208.075699 2911.830078 219.067703 3983.249023 219.078491 792.578613 220.075378 66879.273438 220.085434 10311.580078 220.105957 2950.73291 221.080276 894.479309 221.085342 607.036682 222.090408 3992.551025 222.10173 710.463928 231.065918 723.371216 232.075424 1089.759033 233.046555 2808.802002 233.082764 3379.362061 233.093048 687.911682 234.090927 3884.334961 235.063187 1356.067993 235.099335 700.716125 236.070847 1485.004028 246.090881 2636.289062 246.102081 692.013184 247.061615 1782.385986 247.069443 841.727173 247.098373 1816.505981 247.107452 732.008118 248.070328 79892.117188 248.080399 11695.759766 248.102188 3603.533936 249.077759 3776.331055 249.088348 989.939575 250.086075 15744.429688 250.097046 2715.7771 250.122208 685.691223 259.061005 900.411194 261.04187 3968.862061 261.053894 810.047424 261.077972 761.002625 262.086182 8539.932617 263.056549 2850.302979 263.066803 632.949402 263.093719 1463.363037 274.050171 2346.64502 275.057617 7195.823242 276.049927 721.58783 276.065643 544903.125 276.088898 26935.960938 276.103455 28204.490234 276.147461 735.033508 276.290009 616.820007 277.069031 6187.805176 277.080322 1385.133057 278.081024 17155.990234 278.093536 2990.406982 278.107788 779.365723 278.11911 819.513794 290.080566 19470.699219 290.092316 4128.111816 290.109039 773.768921 290.121613 967.927612 291.053345 1972.25 292.096375 1848.780029 304.059784 3987.8479 304.071533 846.396606 305.068085 1509.615967 305.078247 721.345215 306.075867 171049.703125 306.086792 22394.619141 306.111267 9595.154297 307.078888 1829.807983 320.091736 817.563782 321.09964 4253.785156 321.114838 604.150818 END IONS BEGIN IONS TITLE=CCMSLIB00008851275 PEPMASS=326.139 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=IQAMDB NAME=Guatterine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c3c(c4c([C@@H]([C@@]3([H])N(CC2)C)O)cccc4)c5c1OCO5 INCHI=InChI=1S/C19H19NO4/c1-20-8-7-12-13-14(18-19(17(12)22-2)24-9-23-18)10-5-3-4-6-11(10)16(21)15(13)20/h3-6,15-16,21H,7-9H2,1-2H3/t15-,16-/m0/s1 INCHIAUX=IMMQQBXZSPYGID-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851275 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851275 SCANS=1 165.06929 18967.039062 166.077179 12849.490234 176.061249 7890.096191 177.069351 7997.272949 178.077347 17415.150391 179.085037 10578.570312 189.068985 11228.349609 191.084991 8075.03418 194.071899 21553.0 204.056488 9493.038086 205.064072 24531.050781 207.079712 9609.074219 219.079666 7381.321777 220.075317 10560.209961 221.058701 10882.150391 222.067108 9629.842773 232.074921 8082.414062 233.058716 26764.640625 233.082611 5458.624023 234.090637 30502.210938 234.100586 5360.130859 248.069672 14815.740234 249.053741 9469.681641 250.061569 5186.380859 261.077271 15593.339844 262.08548 11923.230469 263.069092 5419.71582 275.093018 5854.875 276.064392 6050.028809 277.072327 7703.758789 291.087891 15369.120117 292.095764 45110.699219 292.106567 8260.03418 END IONS BEGIN IONS TITLE=CCMSLIB00008851276 PEPMASS=342.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Guatterine N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c3c(c4c([C@@H]([C@@]3([H])[N+](CC2)([O-])C)O)cccc4)c5c1OCO5 INCHI=InChI=1S/C19H19NO5/c1-20(22)8-7-12-13-14(18-19(17(12)23-2)25-9-24-18)10-5-3-4-6-11(10)16(21)15(13)20/h3-6,15-16,21H,7-9H2,1-2H3/t15-,16-,20?/m0/s1 INCHIAUX=PEJSWNPIZDBWBK-GLBCWIETSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851276 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851276 SCANS=1 151.054337 2426.335938 152.06218 6346.815918 153.070038 7200.341797 155.0858 2752.85791 165.070175 36800.238281 165.078949 4370.753906 166.078033 25216.960938 166.086975 3199.055908 167.085861 6417.311035 168.05748 2826.639893 176.062378 13381.05957 177.070175 13687.839844 177.079651 2032.108032 178.077972 32912.199219 178.086731 4915.069824 179.085922 27939.630859 179.0952 3972.523926 180.057373 10028.629883 181.065338 19792.039062 181.07341 2307.621094 181.101212 4665.881836 182.072739 6285.120117 183.080338 7705.975098 189.070175 21990.349609 189.079559 3289.965088 190.07811 13079.410156 191.085861 24025.960938 191.095673 3603.281006 193.065079 10939.230469 194.072876 62113.171875 194.082214 8250.018555 195.080582 12434.200195 196.088135 3863.415039 201.070358 11915.709961 204.057205 19706.259766 204.066711 3126.812012 205.065063 58513.140625 205.074585 6782.477051 206.072632 9353.110352 207.080765 25192.980469 207.090378 3759.670898 208.052078 5398.184082 208.088257 2931.7229 209.060272 10298.919922 209.096283 13248.379883 209.106277 2025.603027 210.06752 5577.096191 211.075836 12582.459961 217.065079 7757.991211 218.073166 5706.099121 219.080627 29326.679688 219.090424 4808.879883 221.059845 23083.369141 221.070251 3911.313965 222.067856 35534.210938 222.07843 5965.52002 223.075745 13416.349609 223.084778 2440.60498 224.083313 2524.5979 232.0522 13939.549805 232.06279 2419.099121 233.060074 83762.09375 233.070007 10788.469727 233.091782 2945.11499 234.067444 10928.5 235.075485 11704.049805 236.08342 3597.893066 237.055389 9196.944336 237.091293 17406.789062 237.100937 2647.552002 238.063049 2554.695068 239.070114 4531.411133 247.075638 8074.696777 249.054977 30081.589844 249.065369 4395.132812 250.062592 17311.630859 250.073074 2946.048096 251.070816 12244.299805 251.081314 2279.550049 252.078125 2143.510986 262.062073 2469.199951 263.070557 26006.800781 263.081543 4292.048828 264.077667 3970.083008 265.050232 3167.581055 265.086884 4566.152832 266.057678 7116.483887 279.065704 12459.549805 279.076141 2099.415039 280.073761 8047.623047 282.089264 4389.300781 END IONS BEGIN IONS TITLE=CCMSLIB00008851277 PEPMASS=356.186 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=IQAMDB NAME=Guatteriopscicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]12C3=C(C(C=CC=C4)=C4C2(C)C)C(OC)=C(OC)C(OC)=C3C(O)CN1 INCHI=InChI=1S/C21H25NO4/c1-21(2)12-9-7-6-8-11(12)14-16-15(13(23)10-22-20(16)21)18(25-4)19(26-5)17(14)24-3/h6-9,13,20,22-23H,10H2,1-5H3/t13?,20-/m0/s1 INCHIAUX=LGQWKWCRVZSCKZ-JDOQCHFPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851277 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851277 SCANS=1 178.077759 6317.408203 179.085541 6086.707031 189.071564 6036.199219 191.085617 9791.088867 192.093231 8845.643555 193.101013 6403.905762 195.082062 7650.048828 202.077591 11846.280273 203.08548 12842.169922 204.093231 8008.983887 205.100372 5799.217773 207.080597 6104.359863 215.085419 11450.089844 216.092957 6647.960938 217.065857 6875.074219 217.088577 28483.429688 217.102203 20937.550781 218.072632 6602.61084 218.095932 7786.153809 219.080292 10768.549805 220.088287 13840.530273 220.111969 6181.283203 221.09668 8737.456055 223.075012 5297.041992 224.083221 7553.039062 229.100769 6108.352051 230.07251 6521.194824 230.096481 7985.862793 231.080444 29127.050781 231.089798 6393.640137 231.104187 16368.540039 231.114594 5135.453125 232.088303 36051.921875 232.112152 187575.5 232.121994 27658.679688 232.144501 9148.785156 233.060852 5375.292969 233.08345 14863.44043 233.095154 9455.805664 234.091309 14614.330078 235.075348 5818.361816 238.098892 14136.870117 243.08078 5695.537109 244.088089 7369.442871 245.090729 42868.019531 245.105728 5524.85791 245.123322 6393.861816 246.091202 8053.313965 246.104294 5458.961914 247.076691 11354.129883 247.098907 7381.444824 247.111588 24766.880859 248.083282 16232.179688 248.106979 21389.279297 249.090851 5653.420898 249.114578 6373.525879 251.072861 5707.961914 258.093811 5218.837891 259.075684 11968.169922 259.09906 7536.36084 259.111481 10270.429688 260.083191 25025.029297 260.106995 58914.578125 260.117828 7754.990234 261.078186 6629.729004 261.090424 7144.055176 261.114471 8524.719727 262.08609 14547.570312 262.097809 9093.163086 263.108276 19086.900391 275.108307 73418.382812 275.133972 16817.339844 276.077972 6206.457031 276.101746 17029.890625 276.112579 5028.650879 277.109833 17934.189453 277.120789 5361.479004 278.081177 6212.740234 290.130493 5565.811035 291.103638 8888.804688 292.133118 6926.401855 END IONS BEGIN IONS TITLE=CCMSLIB00008851278 PEPMASS=310.107 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=IQAMDB NAME=Guattescidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(O)C2=C(C=CC(O)=C2)C3=C(C1=NCC4)C4=CC5=C3OCO5 INCHI=InChI=1S/C18H15NO4/c1-18(21)12-7-10(20)2-3-11(12)15-14-9(4-5-19-17(14)18)6-13-16(15)23-8-22-13/h2-3,6-7,20-21H,4-5,8H2,1H3 INCHIAUX=UZRKCBVXWUKPLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851278 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851278 SCANS=1 139.054642 1226.313965 141.069443 1034.761963 151.05455 2902.528076 152.06337 5656.21582 153.069611 3357.324951 163.054871 2390.123047 164.061996 6725.455078 165.070084 20378.039062 165.07933 3042.26709 166.078064 3618.63501 167.085922 2319.10791 176.061798 4350.335938 177.069687 7933.994141 177.078003 1065.05603 178.077866 24316.759766 178.086914 4257.118164 179.085709 20311.390625 179.095123 2840.558105 181.064941 9606.382812 188.062256 1063.925049 189.069977 18386.820312 189.078644 2922.581055 190.065308 9259.067383 190.077179 4860.745117 191.072998 45838.878906 191.083191 12703.709961 191.100403 3144.922119 192.057953 3577.702881 194.072723 15818.400391 194.086273 3461.346924 195.080261 4677.410156 201.069733 1290.21106 202.065292 1119.302979 203.073669 2581.041016 204.080963 29366.630859 204.091034 5026.091797 204.10994 1125.921997 205.064636 5897.547852 205.088516 15517.599609 205.098221 3260.062988 206.060303 1878.886963 206.072571 7566.536133 206.096603 23094.039062 206.106064 3021.493896 207.080536 31411.390625 207.104828 2085.445068 207.113922 1148.067017 208.112289 2666.929932 209.06163 1473.302979 209.095932 4048.666992 215.074631 5047.588867 216.082321 12768.0 217.064865 4460.600098 217.088593 41951.269531 217.098938 4568.272949 217.122955 1032.458984 218.060333 1867.728027 218.072952 3033.874023 219.0681 79885.023438 219.09874 3498.700928 220.051865 1991.972046 220.075775 42018.941406 220.085144 9471.777344 220.109695 1750.31604 221.060028 5521.527832 221.083267 14519.790039 222.054642 3489.209961 224.070404 1091.149048 225.054855 1054.437012 230.060059 1345.241943 231.069031 1542.141968 232.075897 21089.759766 232.08728 3087.014893 233.084808 153359.703125 233.115646 5819.90918 234.054214 1278.439941 234.068069 2362.090088 234.091492 152053.0 234.101379 27509.660156 234.122772 6183.407227 235.062347 1922.688965 235.075272 9222.889648 235.111023 1119.515991 236.070908 7764.791016 237.078476 2427.486084 237.090103 1031.784058 238.062485 1972.71106 238.086441 2417.201904 239.063904 1408.240967 244.075943 4320.13916 245.059875 1433.344971 245.083435 3361.388916 246.054443 2156.968018 246.091446 16614.980469 246.1017 1479.587036 247.062851 35978.421875 247.073074 7604.259766 247.099182 7192.895996 248.070663 32852.660156 249.078369 12385.980469 250.049057 1497.421997 250.085999 5005.918945 251.069855 1477.484009 252.064911 1282.713989 260.070312 7365.76123 260.080536 1343.569946 261.078522 6465.520996 261.088196 1034.610962 262.086426 122805.398438 262.096497 21363.369141 262.119843 4898.879883 264.065338 9401.47168 264.076569 1899.962036 265.087921 4439.821777 266.081482 11576.169922 266.091888 2229.61792 274.08667 2616.573975 275.070068 1865.728027 276.065582 9233.630859 277.073151 30034.570312 277.08432 6037.495117 280.060974 9158.595703 280.072449 1743.635986 290.081238 39655.019531 290.091705 7061.006836 290.115662 1774.427979 291.089142 35208.601562 291.100342 5265.006836 291.123535 1440.665039 292.059906 1215.016968 292.096954 13442.160156 292.108917 2130.968018 293.068207 3458.400879 294.076447 15341.379883 294.088806 2283.968018 END IONS BEGIN IONS TITLE=CCMSLIB00008851279 PEPMASS=324.123 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=IQAMDB NAME=Guattescine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(O)C2=C(C=CC(OC)=C2)C3=C(C1=NCC4)C4=CC5=C3OCO5 INCHI=InChI=1S/C19H17NO4/c1-19(21)13-8-11(22-2)3-4-12(13)16-15-10(5-6-20-18(15)19)7-14-17(16)24-9-23-14/h3-4,7-8,21H,5-6,9H2,1-2H3 INCHIAUX=BDRSEFMGQQQJAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851279 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851279 SCANS=1 165.068527 440.969391 166.077347 364.429596 178.078598 850.441528 190.076447 362.315796 191.085144 328.20459 192.081085 411.638214 203.071365 475.549988 204.080643 2589.250977 204.091827 458.976501 205.088684 6174.583008 205.098969 1049.641968 206.072235 694.978394 207.104401 851.447327 217.089401 866.321777 218.09668 514.614929 219.06868 556.817078 220.074661 871.022827 221.095718 367.689697 232.074539 1486.105957 233.083633 10796.950195 233.095398 1006.875 233.119736 404.843109 234.099503 583.769592 235.099228 500.47641 236.083252 1007.0 246.091156 580.649597 247.099548 1747.615967 247.110275 441.119995 248.071579 968.71759 248.107178 1100.321045 249.090225 734.206482 250.086227 799.714417 251.056229 315.563293 261.078461 1190.82605 262.086517 14792.280273 262.096313 2544.305908 262.113739 607.280518 262.123901 625.844177 263.094452 6888.582031 263.105774 1287.822021 266.083618 339.794098 276.1026 2778.833984 276.114136 476.306213 278.082489 1216.343994 280.099609 501.606903 289.074707 352.595306 290.081299 1138.145996 291.086792 552.918701 304.096985 970.571289 305.10556 1382.089966 306.112549 622.481628 308.092621 699.716187 END IONS BEGIN IONS TITLE=CCMSLIB00008851280 PEPMASS=394.201 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=IQAMDB NAME=Habropetaline A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c([C@H](N[C@@H](C2)C)C)c2ccc1c3c(CO)cc(OC)c4c3cccc4OC INCHI=InChI=1S/C24H27NO4/c1-13-10-15-8-9-18(24(27)21(15)14(2)25-13)22-16(12-26)11-20(29-4)23-17(22)6-5-7-19(23)28-3/h5-9,11,13-14,25-27H,10,12H2,1-4H3/t13-,14-/m1/s1 INCHIAUX=UORJGZQGXAWGDM-ZIAGYGMSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851280 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851280 SCANS=1 215.085114 14434.110352 216.09314 13285.959961 229.101105 13373.959961 230.072388 10191.080078 231.08017 44774.75 239.085602 13391.820312 240.093094 13716.200195 241.100922 23409.480469 243.080475 12290.980469 244.087967 25359.859375 245.095963 27575.949219 247.075211 42471.191406 247.111572 15191.709961 248.083038 71024.34375 248.093124 10949.660156 249.090744 11250.389648 252.093277 10705.549805 253.100967 14686.55957 255.080627 19381.400391 256.088135 17837.130859 257.095886 25474.939453 258.067474 10345.179688 258.103699 18481.169922 259.075165 19375.779297 259.111755 54834.21875 259.122101 10117.780273 260.083038 11809.990234 261.090973 23754.359375 268.088104 25475.560547 269.096039 58665.738281 270.103882 23288.330078 271.075012 12524.669922 271.111572 20446.779297 272.082947 21592.099609 273.090729 48225.730469 273.12735 15800.839844 274.098572 14077.650391 275.070374 10862.299805 275.106506 38063.308594 276.077911 37574.988281 276.114105 11012.30957 277.122192 14917.929688 281.096069 14529.419922 282.103912 13519.05957 283.111328 32127.039062 284.083008 17200.279297 284.119324 15949.839844 285.090881 21141.769531 285.127319 30082.939453 286.098694 24927.259766 287.106476 74013.671875 288.114319 12506.349609 289.122162 24530.259766 291.101624 15827.769531 295.111267 14110.519531 297.090851 20138.259766 297.127197 15535.639648 298.098389 26453.529297 299.106598 39397.199219 300.114441 11437.55957 301.122345 33155.421875 303.101227 17040.689453 305.11731 25905.789062 311.106567 16864.160156 311.143036 15206.009766 312.114624 18331.140625 313.122192 57251.03125 315.10144 23444.660156 327.138 22490.929688 329.117157 24382.429688 END IONS BEGIN IONS TITLE=CCMSLIB00008851281 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Hernagine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(OC)c2c(C[C@]3([H])NCCc4c3c2c(OC)c(OC)c4)cc1 INCHI=InChI=1S/C19H21NO4/c1-22-14-9-11-6-7-20-12-8-10-4-5-13(21)18(23-2)16(10)17(15(11)12)19(14)24-3/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1 INCHIAUX=MULATNABYLUECQ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851281 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851281 SCANS=1 152.062515 21922.349609 153.07016 14106.610352 154.07782 7561.479004 165.070251 106902.796875 165.079041 13049.19043 166.077881 25420.169922 167.085846 14772.459961 176.062469 11536.320312 177.070297 33649.339844 178.07811 114225.898438 178.086624 14015.830078 179.085999 91086.203125 179.094757 10938.980469 180.05748 5434.259766 180.093582 17896.410156 181.065277 21699.759766 182.073013 14211.30957 189.070389 84682.726562 189.079865 10258.620117 190.07811 68741.53125 190.087357 8883.667969 191.085968 85920.007812 191.095306 10387.009766 192.057434 7942.748047 192.093201 7877.512207 193.065109 77144.390625 193.074493 9323.459961 193.100906 6969.978027 194.073151 85945.5 194.082474 9876.025391 195.080826 24769.429688 201.07045 15186.429688 202.078293 16043.820312 203.085999 9289.587891 204.057495 8838.032227 205.065308 85717.070312 205.074661 10963.269531 206.073044 76347.882812 206.082458 10041.410156 207.080811 110381.898438 207.090271 13528.900391 208.052246 5019.062012 208.088745 26372.210938 209.060165 10662.660156 209.09639 29711.609375 210.068008 28131.029297 210.077393 5091.771973 217.065323 18686.330078 218.073105 22701.580078 219.080963 61705.460938 219.091125 8718.310547 220.052139 8859.989258 220.088425 12388.759766 221.060242 54256.929688 221.069626 7878.971191 221.096268 17624.759766 222.068054 82980.328125 222.077805 10939.360352 223.075378 16532.199219 225.091461 6883.918945 231.0811 26027.869141 233.060074 24885.599609 234.067871 20000.060547 235.076004 71905.976562 235.08609 9489.030273 236.083801 82012.132812 236.094406 10108.299805 237.054749 7888.423828 237.091431 67631.320312 237.101822 8925.322266 238.063171 84219.15625 238.073532 10355.299805 247.076141 95990.273438 247.086594 11919.870117 248.083527 47604.71875 248.094269 6618.582031 249.055328 10894.120117 249.09137 10941.919922 250.063095 53229.730469 250.073486 8325.013672 251.070572 6100.545898 253.086533 38745.898438 253.097198 6058.76123 263.070953 35517.871094 263.080994 5473.742188 264.078705 35986.789062 264.089844 5658.999023 265.086487 51011.910156 265.09729 7933.727051 279.102051 19330.080078 END IONS BEGIN IONS TITLE=CCMSLIB00008851282 PEPMASS=314.139 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=IQAMDB NAME=Hernovine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(CCN[C@@]2([H])C3)c2c(c4c3ccc(O)c4OC)c1OC INCHI=InChI=1S/C18H19NO4/c1-22-17-12(20)4-3-9-7-11-14-10(5-6-19-11)8-13(21)18(23-2)16(14)15(9)17/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1 INCHIAUX=YHVSWHLQYUURMP-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851282 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851282 SCANS=1 115.054031 3910.354004 141.069427 9289.929688 144.056274 4209.930176 151.053772 8208.958984 152.061523 24009.460938 152.070358 3396.164062 153.069275 15773.519531 155.084824 5205.759766 165.069412 146020.796875 165.077759 14893.589844 165.099197 5297.999023 166.077301 56230.960938 166.086227 6919.317871 167.084793 16686.75 168.056595 8355.735352 176.061615 20286.650391 177.069199 26090.929688 177.077637 4107.937988 178.07724 22002.230469 179.084869 19000.619141 180.056625 3994.648926 180.092804 6720.257812 181.064301 22622.75 181.100281 6458.606934 182.071915 3058.889893 183.079681 7766.812012 189.069321 77846.21875 189.078537 9028.791016 190.077148 73548.03125 190.086502 9224.327148 191.084991 78069.296875 191.094254 8948.769531 193.064255 55703.640625 193.073837 6927.983887 194.072113 72745.90625 194.081436 8805.143555 195.079758 19834.019531 200.060913 3819.187012 201.069229 12980.580078 202.077225 6278.830078 205.06424 44292.460938 205.073746 6243.881836 206.072067 5838.787109 207.079788 25747.259766 207.089508 3672.268066 208.087708 12444.200195 209.095322 10899.110352 211.074875 27993.75 211.084335 4234.49707 217.063553 3815.543945 218.07196 17726.320312 219.080002 26794.689453 219.090088 4113.546875 221.059174 26891.460938 221.068665 3461.22998 222.067154 18401.259766 222.077728 3144.065918 223.074661 12642.25 233.059174 7248.48877 235.074753 8929.364258 236.08252 5564.763184 237.053741 3024.200928 239.069305 17264.939453 247.074646 9592.551758 251.069565 8963.350586 263.069916 3674.131104 265.085236 11886.530273 END IONS BEGIN IONS TITLE=CCMSLIB00008851283 PEPMASS=272.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Higenamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1ccc(C[C@@]2([H])NCCc3c2cc(O)c(O)c3)cc1 INCHI=InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1 INCHIAUX=WZRCQWQRFZITDX-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851283 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851283 SCANS=1 102.04628 7250.987793 103.054115 22567.259766 103.061272 3277.5271 105.033447 4668.800781 105.069679 9265.881836 107.04921 459010.09375 107.05603 5066.641113 107.064034 16154.200195 107.073563 18232.890625 115.054268 169023.40625 115.061111 14965.55957 115.079033 5715.487793 116.06205 5133.277832 117.070023 5653.908203 119.049232 3576.099121 121.064644 3709.922119 123.044159 20210.560547 127.054413 19618.269531 131.04921 9844.773438 141.069595 3490.243896 143.049255 14903.200195 144.056824 4907.14209 152.062195 10926.610352 153.069321 4293.274902 161.059586 3040.025879 165.069977 60761.53125 165.07872 7206.608887 166.077866 11965.990234 176.062027 3239.186035 178.077698 4833.305176 179.085419 4079.8479 181.064896 9527.748047 189.069885 19239.820312 190.077667 8911.236328 191.085754 6400.077148 194.072754 61026.820312 194.081848 7365.753906 197.059662 5467.868164 207.080933 3812.721924 218.072189 3165.159912 221.059341 4544.854004 223.075607 5442.061035 239.070755 3747.519043 END IONS BEGIN IONS TITLE=CCMSLIB00008851284 PEPMASS=264.066 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=IQAMDB NAME=Hippadine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1c2c(c3c4c(C=CN14)ccc3)cc5c(OCO5)c2 INCHI=InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2 INCHIAUX=DONUVZIVKLIMJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851284 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851284 SCANS=1 125.038933 88404.976562 150.04657 138951.0 151.054443 156339.90625 152.051086 186617.5 177.057846 121826.5 178.065582 771817.5 178.183441 48099.351562 206.060455 575830.125 206.187225 36196.738281 234.055359 176657.40625 264.066071 123405.703125 END IONS BEGIN IONS TITLE=CCMSLIB00008851285 PEPMASS=609.295 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=IQAMDB NAME=Homoaromoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2cc(C[C@@]3([H])N(CCc4c3cc(Oc5c6c(CCN([C@@]6([H])Cc7ccc(O2)cc7)C)cc(OC)c5O)c(OC)c4)C)cc1 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 INCHIAUX=YJRWQNIRFXVBRB-WDYNHAJCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851285 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851285 SCANS=1 105.069725 2194.135986 121.064491 2865.968018 137.059311 2577.180908 146.097504 5676.813965 148.075714 7146.355957 159.080505 2499.481934 160.075394 3426.427002 161.083633 3340.102051 162.091003 4027.795898 174.092606 15598.450195 175.098862 2003.901978 176.070816 4758.366211 176.106903 10283.169922 177.076569 2506.309082 178.086411 3065.471924 190.085968 5946.227051 191.093704 6802.207031 192.101746 14848.0 192.111252 2405.136963 206.080582 3515.710938 213.090958 5840.410156 223.074646 2033.509033 225.09166 2198.468018 227.106628 7133.936035 237.09108 3166.035889 239.106445 4024.568115 241.123642 4687.191895 249.092575 2348.805908 250.099014 2566.010986 251.106354 2361.249023 253.085953 2421.035889 253.122284 2449.340088 264.112457 2211.154053 265.08609 2789.092041 266.093658 4951.692871 267.101013 3225.230957 283.101166 2653.964111 324.123047 2135.309082 326.142578 3552.416016 351.173096 2167.637939 359.127563 2101.925049 367.164978 36568.210938 367.177856 5448.527832 371.150391 2626.385986 505.180054 2020.438965 532.211487 3013.465088 534.226379 3105.114014 535.211792 2697.39502 536.210144 2035.099976 546.227722 3231.570068 548.208801 2271.577881 550.223083 2570.053955 562.222046 2921.064941 566.253906 5820.930176 577.270264 2259.049072 578.25708 7027.602051 593.266968 2870.355957 609.295349 7236.185059 END IONS BEGIN IONS TITLE=CCMSLIB00008851286 PEPMASS=380.186 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=IQAMDB NAME=13-hydroxyantofine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc(cc1)cc2c1c(CN3CC[C@H](O)[C@]3([H])C4)c4c5c2cc(OC)c(OC)c5 INCHI=InChI=1S/C23H25NO4/c1-26-13-4-5-14-15(8-13)17-10-22(27-2)23(28-3)11-18(17)16-9-20-21(25)6-7-24(20)12-19(14)16/h4-5,8,10-11,20-21,25H,6-7,9,12H2,1-3H3/t20-,21-/m0/s1 INCHIAUX=SEZONGIKROPSNH-SFTDATJTSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851286 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851286 SCANS=1 203.084427 1444.982056 211.075409 1146.751953 218.071167 1436.203003 219.079773 2199.709961 222.067734 1148.48999 231.080048 1320.81897 232.08812 1524.314941 233.083832 2763.918945 233.096161 2433.420898 244.087997 2076.957031 244.112335 5254.433105 245.096146 2150.0271 245.119614 2137.604004 246.06691 1811.723999 246.128662 2178.342041 247.075729 4184.796875 247.09967 1899.506958 249.092026 1189.032959 257.119934 2497.438965 258.103821 1693.52002 258.127411 1466.520996 259.098633 2077.187988 259.112274 1549.366943 260.083221 1488.53894 260.1073 4567.832031 261.079041 2327.125977 261.091003 4831.542969 261.115021 5161.941895 261.127838 1331.927979 262.099182 4558.695801 263.105438 2779.656006 265.086578 5671.75293 271.097839 1666.212036 271.112183 1567.932007 272.106995 4226.106934 273.088531 1630.206055 273.114746 21952.060547 273.12796 3414.480957 274.121765 8282.796875 274.133148 1721.041992 275.070557 2165.820068 275.095795 1255.170044 275.106476 3744.512939 275.130524 3640.312988 276.101868 13235.480469 276.11319 3516.551025 276.138611 3952.220947 284.106659 1805.444946 285.115845 2658.416016 286.122559 4983.068848 286.132568 1179.916992 287.093201 2707.284912 287.106659 2476.480957 287.130371 24679.490234 287.142151 3872.450928 288.10141 11987.980469 288.112732 2796.875977 288.138367 13436.959961 288.150665 2455.990967 289.085968 7364.59082 289.096771 1237.552002 289.110016 10484.0 289.121918 3387.227051 289.146454 4747.00293 290.093506 7510.819824 290.118073 3065.958984 291.101593 3548.633057 298.121582 1964.380005 299.130035 6569.434082 300.100739 1162.407959 300.137573 4147.246094 301.109802 34972.710938 301.121155 7663.831055 301.144653 1525.264038 302.095825 1146.550049 302.117401 28023.970703 302.128815 5331.542969 302.153168 1544.234009 303.101654 3357.89209 303.125458 21462.669922 303.135803 5518.041992 304.096405 7618.725098 304.110474 1787.689941 304.133362 20583.720703 304.145691 4018.556885 305.117889 5074.149902 305.130646 1186.300049 306.124451 1500.572021 314.117706 13303.830078 314.129028 2291.376953 315.09964 2919.950928 315.104309 1948.994019 315.125916 11215.259766 315.136993 2690.093994 316.097565 6132.823242 316.109985 1499.047974 316.13327 45594.929688 316.173828 1571.338989 317.104095 1974.072021 317.115631 1989.724976 317.141144 10481.610352 317.155365 1487.764038 318.112457 8474.786133 318.124756 1443.020996 318.148865 18762.269531 318.161224 2948.241943 319.157288 3291.696045 320.127167 1283.964966 328.131439 2241.083008 329.105011 10668.599609 329.117188 3243.958984 330.113464 2201.88208 330.123413 1325.717041 330.149109 24548.730469 331.120361 18017.820312 331.131897 3520.467041 331.153595 1776.131958 331.157623 1178.634033 332.128021 14975.959961 332.140076 3087.214111 342.111481 2759.128906 344.128357 170701.0 344.140198 24350.609375 344.166656 6828.439941 345.135315 4942.562988 345.149292 1155.175049 346.143768 46609.078125 346.156158 10008.0 346.172546 1828.400024 346.186127 1744.003052 347.149384 2659.717041 347.15506 1691.293945 360.159546 11983.25 360.173584 2362.602051 END IONS BEGIN IONS TITLE=CCMSLIB00008851287 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=9-hydroxyguatterfriesine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=C2C(C3=NCC2)=C(C(C=CC(O)=C4)=C4C3(C)C)C(OC)=C1OC INCHI=InChI=1S/C20H21NO4/c1-20(2)13-9-10(22)5-6-11(13)14-15-12(7-8-21-19(15)20)16(23)18(25-4)17(14)24-3/h5-6,9,22-23H,7-8H2,1-4H3 INCHIAUX=QOUNKGSMLQNPCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851287 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851287 SCANS=1 196.075974 3761.184082 204.080948 1631.311035 207.067917 1152.352051 208.075043 1709.343018 209.084106 1910.494995 210.091354 19658.75 210.100433 4700.793945 211.099228 9435.864258 211.109344 2145.835938 218.09671 1920.406006 219.080246 1558.248047 220.07608 6562.291992 220.085876 1378.692017 221.083694 10292.679688 221.093521 2405.343994 222.091354 4819.78418 224.070435 3140.092041 224.106171 1250.864014 232.076447 1499.81604 233.083221 2100.154053 234.091965 2403.14502 235.063599 1574.994995 235.099091 4260.106934 236.07106 1113.904053 236.107056 9531.464844 236.117126 2257.572998 238.08667 7082.033203 238.097183 1846.003052 239.094223 12086.80957 239.104294 2836.386963 246.09169 10819.959961 247.099686 12142.05957 248.070862 5342.618164 249.078491 37736.769531 249.088333 8999.75 249.113525 1913.660034 250.086319 38221.519531 250.096481 8638.367188 250.122757 1862.512939 251.070663 1044.376953 252.065796 10757.820312 252.077209 2311.4729 252.102631 1649.599976 254.117767 1528.592041 259.062683 1071.514038 260.071045 1826.56897 261.055878 1226.974976 261.078857 1710.462036 262.086517 5074.890137 263.057953 7044.130859 263.093872 9433.342773 264.10199 48477.109375 264.111969 10156.759766 264.138733 2393.977051 265.073639 2701.944092 265.084717 1000.625977 265.106354 1062.495972 266.081299 17092.910156 266.092133 4239.679199 266.116058 1404.796997 267.08905 79110.96875 267.100464 14421.80957 267.125641 3817.802002 274.086212 11610.030273 274.096191 3041.154053 275.09433 21885.789062 275.104828 5353.075195 276.065369 2700.674072 277.073303 19838.339844 277.083923 5353.035156 277.097778 1056.782959 277.110229 1126.602051 278.081207 110759.296875 278.091644 17448.480469 278.114807 4927.505859 279.088898 9700.464844 279.099457 2354.210938 280.060577 48068.539062 280.071228 10136.769531 280.09668 4099.168945 281.104797 4303.916016 282.112457 9828.719727 282.125488 2228.4021 290.08139 4352.559082 291.089172 6300.346191 292.096924 82921.632812 292.107483 14719.540039 292.130341 4167.598145 293.068451 2068.103027 293.104523 41243.769531 293.115326 10197.129883 293.143646 1118.327026 294.076111 51289.140625 294.086548 11306.389648 294.110016 3107.836914 295.084015 163464.703125 295.094604 22232.759766 295.119537 8997.655273 296.086823 1208.79895 308.091614 8074.983887 308.100433 2539.968994 309.09967 42705.949219 309.110931 10421.280273 309.139923 2330.615967 310.107513 24258.589844 310.118927 5955.11377 310.135925 1302.868042 310.148499 1289.567993 324.122925 2902.337891 325.130798 3322.225098 END IONS BEGIN IONS TITLE=CCMSLIB00008851288 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=7-hydroxyguatteriopsiscine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O[C@@H]1CN[C@@]2([H])C3=C(C(C=CC=C4)=C4[C@]2(O)C)C(OC)=C(OC)C(OC)=C31 INCHI=InChI=1S/C20H23NO5/c1-20(23)11-8-6-5-7-10(11)13-15-14(12(22)9-21-19(15)20)17(25-3)18(26-4)16(13)24-2/h5-8,12,19,21-23H,9H2,1-4H3/t12-,19+,20-/m1/s1 INCHIAUX=RTJABBAYSOTIDD-OITMNORJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851288 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851288 SCANS=1 166.065277 904.211182 167.072647 1312.501953 179.073807 2084.699951 180.080612 1253.542969 181.09111 1430.375977 191.074005 1282.010986 191.085739 1786.988037 192.080719 2642.844971 193.088486 5417.574219 193.099213 1070.140991 194.060165 2481.034912 194.072037 1245.333008 194.096375 986.485718 195.067078 1179.071045 203.073181 2544.726074 204.080688 6223.777832 204.091293 969.025024 205.065338 1069.213989 205.088547 3069.143066 206.059891 1672.093994 207.068222 1720.114014 208.077271 1088.686035 216.080978 3051.342041 217.088348 15788.94043 217.098419 2956.616943 218.059723 4632.355957 218.070007 1047.72998 218.09584 5733.530762 219.067688 5454.51123 219.079178 1788.901001 220.075516 8781.533203 220.085266 2238.448975 221.083511 6401.674805 221.093674 1304.748047 222.068924 1084.859985 222.090836 2383.103027 223.07515 909.89093 228.080154 2690.599121 229.088333 5197.61084 229.098877 1115.284058 230.058182 1117.125 230.096817 3237.563965 231.067383 4860.932129 231.077209 1237.262939 231.104507 2142.150879 232.075455 22346.5 232.08522 4663.009766 232.099426 1336.791016 232.110687 1900.838989 233.083328 32478.759766 233.106369 1384.032959 233.11792 1379.110962 234.054459 9203.024414 234.065659 1823.284058 234.092636 3276.928955 235.062408 14226.650391 235.072464 4339.01123 235.085983 972.03363 235.098648 1230.98999 236.069458 2433.001953 236.106247 1179.270996 237.090927 1552.297974 239.095108 1192.592041 244.075043 2028.206055 245.083511 15439.790039 245.094101 2958.788086 246.055374 3701.657959 246.091141 37230.839844 246.101547 7044.293945 246.115097 1748.371948 246.125488 1661.090942 247.061966 2755.165039 247.099197 16895.460938 247.109726 2985.092041 248.070114 17839.410156 248.080078 4572.167969 248.106613 10484.040039 248.117691 1825.661987 249.078323 26767.710938 249.088959 6238.899902 249.104477 1289.083008 249.113861 1451.199951 250.086334 20776.189453 251.093491 6784.056152 251.10347 2045.011963 252.065079 2277.014893 258.05368 1058.29895 258.091217 3104.971924 259.062256 2804.865967 259.098328 1551.765991 260.070099 15691.330078 260.080261 3624.144043 260.10672 16949.199219 260.117767 2982.593994 261.078125 36774.238281 261.086792 8904.396484 261.112915 2598.041992 262.086212 5619.686035 262.097198 1263.781982 263.094208 7693.257812 263.10611 1320.436035 264.064117 1231.723999 264.101501 5415.198242 264.111511 1342.115967 265.072144 1273.113037 266.081299 4106.77002 266.091248 937.208496 266.117859 1146.894043 267.088501 5484.462891 267.1008 1030.5 272.070282 2450.906982 273.078552 4472.329102 273.086823 1400.734009 274.085602 20932.160156 274.095703 4069.424072 275.093964 17593.310547 276.065521 13482.580078 276.077118 3422.010986 276.101624 38488.449219 276.112915 7336.255859 276.127136 1664.668945 276.139618 1874.142944 277.073151 35035.03125 277.083435 6895.587891 277.10675 2117.164062 278.080719 4526.184082 279.090424 1247.128052 280.060364 1889.567993 281.103882 1871.348022 282.112061 2781.594971 288.1008 1237.353027 290.081055 2097.506104 290.117645 8302.911133 291.088165 7999.684082 291.100769 1457.255981 292.096252 15261.620117 292.109009 3049.400879 294.075867 1331.225952 295.083405 1268.251953 306.110382 3110.1521 306.115936 1994.482056 308.128021 1490.333008 309.099152 1786.254028 310.106964 1329.786987 324.123657 1063.052979 325.130524 1033.541992 END IONS BEGIN IONS TITLE=CCMSLIB00008851289 PEPMASS=354.17 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=IQAMDB NAME=9-hydroxyguattescine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(C)C2=C(C=CC(O)=C2)C3=C(C1=NCC4)C4=C(OC)C(OC)=C3OC INCHI=InChI=1S/C21H23NO4/c1-21(2)14-10-11(23)6-7-12(14)15-16-13(8-9-22-20(16)21)17(24-3)19(26-5)18(15)25-4/h6-7,10,23H,8-9H2,1-5H3 INCHIAUX=MSJRULGOSUIKKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851289 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851289 SCANS=1 196.0755 7421.448242 197.083557 3325.846924 209.083389 7274.846191 210.091278 52827.480469 210.10051 9423.954102 211.098419 3464.783936 220.075516 17829.910156 220.085327 4385.859863 221.083633 11405.0 222.090744 6617.089844 223.098801 4060.427979 224.07016 7309.606934 224.106888 9040.388672 225.114594 8471.634766 233.083298 8733.785156 234.091171 18329.150391 234.103424 5048.880859 235.098724 26120.689453 235.108246 5387.047852 236.073822 6064.685059 236.106903 19597.689453 236.117691 4224.548828 237.083939 5901.687988 237.116486 6196.233887 238.086243 131037.0 238.095703 17314.710938 238.120468 8007.443848 239.09581 6603.826172 246.090988 8362.874023 247.100937 17836.710938 248.070511 24334.599609 248.081161 6233.566895 248.10704 11839.330078 249.078415 131996.703125 249.088364 18098.880859 249.112961 8370.879883 250.086151 110236.5 250.096649 15674.910156 250.122803 16106.620117 251.057571 5964.25 251.093842 8571.674805 252.10202 20753.320312 252.112228 4087.510986 253.10994 20778.800781 253.119843 4718.133789 261.077698 4219.512207 262.08786 48838.539062 263.095367 130264.398438 263.127075 4876.089844 264.065155 8953.699219 264.076965 3641.200928 264.10202 41665.0 264.112854 8552.009766 265.073303 60333.5 265.083099 12113.160156 265.109802 54365.738281 266.081329 403774.3125 266.09079 28722.970703 266.118744 26202.210938 268.133667 3404.397949 274.086304 5499.391113 275.094177 16212.169922 276.065582 24964.199219 276.076294 6296.966797 276.102051 21166.710938 277.073303 127872.796875 277.083954 19808.679688 277.109955 13647.160156 278.081146 186144.296875 278.091187 23461.390625 278.117798 24434.029297 279.052795 3531.031006 279.090973 30938.710938 279.125061 8582.393555 280.098145 127355.203125 280.131653 5767.476074 281.104828 487987.8125 281.12674 24096.710938 281.143524 26834.240234 288.102112 4879.170898 289.109802 3574.800049 290.082977 55270.429688 291.088898 107234.296875 291.099426 15850.969727 291.123291 5117.960938 292.06073 4028.197998 292.09671 69983.632812 292.107727 12798.25 292.131897 3961.48999 293.068237 69248.296875 293.079742 12523.179688 293.104736 199990.203125 293.114868 22160.480469 293.140381 11150.150391 294.076172 210036.90625 294.087402 24154.570312 294.112793 17255.279297 295.121826 97136.90625 295.154816 4278.808105 296.129608 91804.21875 296.167358 4153.26709 304.096893 6850.326172 305.104706 32680.599609 305.11673 7633.538086 306.112915 9945.514648 307.083893 12644.780273 307.120422 7997.766113 308.091675 138674.40625 308.102386 21583.080078 308.128204 7192.936035 309.09964 292445.1875 309.109589 28792.900391 309.140137 16825.019531 320.127472 3022.924072 322.107605 5000.006836 323.115051 56989.410156 323.125824 11856.5 324.123077 71572.453125 324.158783 3478.294922 338.138702 5201.948242 339.145966 10604.379883 339.160522 3323.688965 END IONS BEGIN IONS TITLE=CCMSLIB00008851290 PEPMASS=298.144 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=IQAMDB NAME=3-hydroxynornuciferine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=C2C(C3NCC2)=C(C(C=CC=C4)=C4C3)C(OC)=C1OC INCHI=InChI=1S/C18H19NO3/c1-21-17-15-11-6-4-3-5-10(11)9-13-14(15)12(7-8-19-13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3 INCHIAUX=AOGVVFDNSYRXJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851290 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851290 SCANS=1 115.054222 2123.316895 127.05423 1980.670044 128.061905 1777.859985 139.054062 3639.854004 141.070648 2393.941895 150.046509 1673.328003 151.054092 17768.369141 151.063049 2460.535889 152.061844 43866.199219 152.070755 6529.152832 152.088089 1609.94397 153.069504 15824.69043 153.078415 2162.305908 155.048553 2192.577881 163.055557 4218.748047 164.061905 5261.565918 165.069809 55148.808594 165.07782 7876.895996 165.096252 1919.781006 166.077896 13879.259766 166.087021 2416.356934 167.085403 50067.699219 167.094254 7321.555176 167.111496 1935.57605 175.055374 1236.880005 176.061966 47198.230469 176.07048 6517.01123 176.091827 1701.063965 177.069809 111797.398438 177.078735 14339.889648 177.0979 3881.329102 178.077652 230843.203125 178.086411 23528.439453 178.104965 9154.238281 179.048523 1592.218994 179.085464 128302.296875 179.094528 19365.390625 179.113373 4599.157227 180.056839 2761.802002 181.064743 3671.695068 187.054047 2950.104004 188.061874 8131.611816 188.071426 1253.989014 189.069778 132649.703125 189.079086 16708.349609 189.098312 5268.075195 190.077591 37114.679688 190.086441 5799.403809 190.109879 1402.399048 191.049896 2134.76001 191.085373 40518.171875 191.094681 5883.249023 191.114151 1238.994995 192.056503 3044.379883 193.064377 4709.13916 193.100311 3008.052979 194.072708 3280.912109 194.096115 6050.805176 194.105911 1161.043945 195.04454 1295.475952 195.08017 23614.0 195.089417 3811.98999 200.060913 1466.938965 201.069641 9529.986328 201.07872 1666.824951 202.077621 24627.839844 202.087387 3509.99292 203.085388 7558.36377 203.095306 1158.969971 204.056747 1325.689941 204.080353 5643.429199 204.092621 1486.427002 205.064789 257441.703125 205.073746 25467.859375 205.089081 3243.906006 205.097855 10710.299805 206.096786 8353.748047 206.106354 2125.688965 207.044205 2550.958008 207.080292 40545.871094 207.089874 6836.061035 207.110413 1475.06897 208.112747 1662.22998 209.060226 1146.093018 209.09552 1683.920044 216.081787 1180.504028 217.064423 18356.880859 217.074478 3059.739014 217.088318 6157.820801 217.098648 1710.292969 218.072662 30436.859375 218.082199 5454.942871 218.095947 13569.179688 218.10437 2538.934082 219.043488 1602.69104 219.080414 18826.199219 219.103958 2416.614014 219.112457 1056.296997 221.059662 13398.080078 221.068314 3789.332031 221.08284 1132.281982 221.095917 5686.917969 222.090988 3169.698975 222.103592 1087.921021 223.04039 5577.365234 223.074951 16269.320312 223.084381 2423.504883 231.079803 1658.219971 232.075089 1860.697021 233.059509 52529.929688 233.069962 9413.550781 233.08371 2354.405029 233.092285 3451.931885 234.067444 18531.900391 234.077118 2597.288086 234.09166 4310.628906 234.099655 1468.152954 235.07515 25148.869141 235.085999 4106.459961 235.099213 5716.060059 235.110596 1883.567993 236.046005 1380.776001 236.106689 5969.381836 237.054138 1344.503052 246.089676 1744.26001 247.075455 2297.933105 247.099167 2963.628906 248.082062 1679.562988 248.106293 3217.396973 249.090958 4905.290039 249.11412 1768.947998 250.062637 1932.235962 250.085419 1860.732056 250.098251 4338.404785 251.069962 15134.599609 251.081146 2516.74707 264.101868 2783.10498 265.08548 1126.930054 END IONS BEGIN IONS TITLE=CCMSLIB00008851291 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Isoboldine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN(CC1)[C@]2([H])Cc3cc(O)c(OC)cc3c4c2c1cc(OC)c4O INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m1/s1 INCHIAUX=LINHZVMHXABQLB-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851291 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851291 SCANS=1 141.074585 17769.210938 151.059372 34936.828125 152.067429 14340.629883 153.074982 24740.759766 154.082718 7009.726074 155.090698 23960.810547 165.075455 195276.0 165.083908 20857.349609 165.105438 7321.753906 166.083145 91550.179688 166.091949 9493.62793 167.09201 15411.419922 168.062927 18801.359375 169.070465 10870.610352 176.068039 159033.09375 176.077026 16987.169922 176.095749 6103.771973 177.075897 248811.796875 177.084579 23368.080078 177.107056 10077.669922 178.083511 38402.011719 178.092041 5714.77002 179.05513 8231.186523 179.091644 23137.460938 180.062988 5049.223145 181.070633 27400.779297 181.107254 6407.125977 182.078674 8962.21875 183.086685 78308.367188 183.095581 9680.021484 187.081589 5066.918945 189.076141 77839.039062 189.085358 9840.624023 190.084015 29191.019531 191.09198 42726.328125 191.100815 5932.85791 193.07132 87215.296875 193.080521 10804.389648 194.079254 504662.8125 194.088608 26233.710938 194.097672 26091.779297 194.111923 23057.179688 195.086258 31516.699219 196.058746 9293.402344 197.066345 22502.189453 201.061554 6292.655762 201.076462 18167.119141 204.064865 86924.40625 205.071884 436012.1875 205.081482 25057.410156 205.105179 19392.289062 206.080185 36790.71875 207.087387 26102.689453 208.095261 13951.459961 209.102936 14476.540039 210.075897 11786.69043 211.083679 143134.203125 218.079895 13073.200195 219.087753 11525.919922 221.067123 92172.6875 221.07724 11953.620117 222.075089 278025.40625 222.084351 24090.220703 222.109619 11438.379883 223.082397 29539.669922 224.090729 6621.722168 225.061813 7460.564941 225.098511 15163.25 226.10611 7340.421875 232.059631 16028.570312 233.067566 127688.898438 233.077515 15519.219727 234.075256 32176.789062 234.085098 5093.293945 235.083054 10285.870117 236.092957 6908.294922 237.099106 86457.992188 237.109665 10923.269531 238.070786 6414.946777 239.0784 104044.296875 239.088821 11738.089844 247.083313 10098.589844 249.06282 6466.520996 250.070618 32938.089844 250.081543 5358.546875 251.078354 18000.599609 253.094177 10876.05957 254.102509 18998.369141 265.094818 11277.379883 267.073822 16344.419922 END IONS BEGIN IONS TITLE=CCMSLIB00008851292 PEPMASS=595.281 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=IQAMDB NAME=Isochondodendrine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]1(Cc2ccc3cc2)c4c(oc5ccc(C[C@@]6(c7c(O3)c(O)c(OC)cc7CCN6C)[H])cc5)c(O)c(OC)cc4CCN1C INCHI=InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1 INCHIAUX=XIOGHHPVBVXQIV-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851292 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851292 SCANS=1 145.088577 422.603302 147.065659 514.1521 161.083176 586.236206 162.090637 1891.602051 164.070511 499.540588 174.091644 411.406311 176.07016 622.130615 177.079498 906.551025 178.086716 803.554016 189.077927 471.880188 190.086166 1849.08606 191.093582 3851.782959 191.101868 785.899109 192.101913 623.840576 206.077881 563.123596 240.079285 753.474426 241.086029 1337.927002 252.078735 689.035278 253.086166 642.260376 254.092621 1214.071045 255.101486 1189.755005 264.078949 442.761108 265.089264 433.518494 266.094208 1460.182983 267.098724 1079.793945 269.111908 556.915894 279.101562 1356.333008 279.111206 496.821014 280.111053 516.169189 281.103424 488.333099 281.117554 730.877014 282.111816 566.127808 283.119995 1347.463989 284.126251 906.227417 293.117218 815.015625 294.109406 613.898804 296.127045 1125.853027 296.13324 623.186523 297.135681 2616.925049 298.143219 2356.003906 298.152863 630.576477 310.143555 1194.262939 328.109985 498.432587 339.173676 437.107788 343.132355 804.491699 386.174774 5181.147949 386.187439 1131.08606 386.208984 430.872986 387.177399 447.148193 414.143463 704.641113 505.16687 568.456787 509.195312 410.947693 521.197205 506.575104 533.192749 568.000977 536.208252 712.333191 536.222168 417.772095 548.204102 490.918091 549.215759 497.362488 552.238525 750.923218 564.229309 410.093994 564.242004 1218.241943 595.277588 1672.32605 END IONS BEGIN IONS TITLE=CCMSLIB00008851293 PEPMASS=342.17 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=IQAMDB NAME=Isocorydine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN(CCc1c2c3c(OC)c(OC)c1)[C@]2([H])Cc4c3c(O)c(OC)cc4 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m1/s1 INCHIAUX=QELDJEKNFOQJOY-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851293 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851293 SCANS=1 152.061417 1033.133057 153.070328 649.900818 154.079788 523.861511 155.085617 585.476685 165.069443 5179.397949 165.078888 1024.44397 166.077225 791.888916 177.069504 901.234985 178.077454 4293.922852 179.084991 3946.655029 179.094803 536.271973 180.092728 730.69812 181.065002 1341.225952 189.069443 2929.056885 189.081787 525.307312 190.077835 3003.415039 191.085266 4351.757812 191.093811 761.78009 192.09201 1096.115967 193.064285 3798.555908 193.07309 552.370178 193.099808 632.315491 194.073105 2847.292969 194.082336 662.695007 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5174.793945 265.097473 603.840515 266.056641 555.723389 279.103302 956.854919 END IONS BEGIN IONS TITLE=CCMSLIB00008851294 PEPMASS=342.17 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=IQAMDB NAME=Isocorypalmine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(OC)cc(CCN2Cc3c(OC)c(OC)ccc3C[C@@]24[H])c4c1 INCHI=InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 INCHIAUX=KDFKJOFJHSVROC-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851294 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851294 SCANS=1 103.053802 6748.498047 105.070427 11442.639648 107.04882 11556.339844 107.072372 6011.696777 108.056404 7222.699219 115.053627 6925.979004 118.064804 11537.94043 119.048706 34566.558594 119.055946 4251.407227 120.056366 4302.928223 121.064346 7021.766113 123.080124 4431.38623 131.048523 5357.10498 133.05159 4158.915039 134.059677 64481.488281 134.068314 7597.98291 135.043549 10747.5 135.067551 127594.703125 135.075317 13910.519531 136.051544 21773.990234 143.048538 6423.116211 146.059479 9875.568359 148.075638 7614.48584 149.059189 4675.851074 150.06723 13441.849609 151.075104 42481.789062 151.083054 5405.28418 160.075302 6053.206055 161.046936 7722.963867 162.05481 12335.599609 163.062683 811224.1875 163.092545 37851.078125 164.06575 16789.949219 165.090591 4658.333008 176.070221 31684.109375 176.078857 4317.305176 178.086014 504354.09375 178.117294 22279.439453 179.088486 14687.620117 207.080383 4668.391113 219.080231 4988.964844 235.074158 4045.48999 237.088821 4394.501953 238.061996 4228.426758 251.093674 4281.716797 253.085556 7452.020996 266.116516 7747.48291 268.0979 4797.454102 282.111847 4295.481934 283.119781 5491.816895 293.103668 6025.686035 294.112122 4049.878906 326.138031 8010.355957 END IONS BEGIN IONS TITLE=CCMSLIB00008851295 PEPMASS=310.144 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=IQAMDB NAME=Isolaureline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]12C3=C(C(C=CC(OC)=C4)=C4C2)C5=C(OCO5)C=C3CCN1C INCHI=InChI=1S/C19H19NO3/c1-20-6-5-11-9-16-19(23-10-22-16)18-14-4-3-13(21-2)7-12(14)8-15(20)17(11)18/h3-4,7,9,15H,5-6,8,10H2,1-2H3/t15-/m0/s1 INCHIAUX=GXFOBPWUVXXUIF-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851295 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851295 SCANS=1 152.062012 32914.371094 152.069916 5368.616211 165.069855 67645.8125 165.078354 12351.519531 166.077515 19011.839844 176.062027 11080.950195 177.070114 38802.789062 177.07843 6720.810059 178.077774 512968.59375 178.085815 51438.539062 178.108795 22383.289062 179.085388 21579.169922 180.093246 13220.650391 181.064758 5573.306152 188.062134 25980.050781 189.069778 124274.0 189.078949 17991.5 190.077621 65094.460938 190.087097 11054.330078 191.085388 31950.679688 191.093048 6173.528809 192.093582 8802.294922 193.064423 16625.369141 194.072571 17326.929688 201.06958 23123.5 202.077454 39831.488281 202.086945 7058.300781 203.085648 8236.436523 205.064758 89296.84375 205.074158 15307.820312 206.072647 141899.0 206.081879 21271.330078 206.102493 5747.810059 207.08049 19072.769531 208.08815 25172.220703 209.096069 7046.861816 216.057114 14374.929688 217.064789 10690.669922 218.072556 40922.789062 218.082535 7175.000977 219.080643 11320.849609 220.088806 7040.149902 221.059631 5531.461914 221.096008 96933.109375 221.105743 17333.310547 231.080322 9300.512695 233.059525 5986.297852 234.067398 33697.539062 234.077744 5837.043945 235.075455 9312.733398 236.083267 10717.19043 247.075119 13981.839844 251.071106 5539.403809 261.091248 9534.623047 263.07019 8159.242188 END IONS BEGIN IONS TITLE=CCMSLIB00008851296 PEPMASS=354.17 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=IQAMDB NAME=Iso-9-methoxyguatterfriesine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(C)C2=C(C=CC(OC)=C2)C3=C(C1=NCC4)C4=C(OC)C(O)=C3OC INCHI=InChI=1S/C21H23NO4/c1-21(2)14-10-11(24-3)6-7-12(14)15-16-13(8-9-22-20(16)21)18(25-4)17(23)19(15)26-5/h6-7,10,23H,8-9H2,1-5H3 INCHIAUX=SJWZUOIIKZBDOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851296 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851296 SCANS=1 181.087997 3182.351074 182.096313 1988.454956 190.076172 1025.526978 192.0811 1473.965942 196.074722 1293.792969 204.080978 1655.769043 205.088074 1312.375 207.10408 4277.605957 208.088074 2058.496094 209.082825 2009.51001 209.094742 1530.829956 210.09111 7635.962891 210.099884 1763.207031 211.098831 5098.10498 218.072098 1130.296021 218.096481 2049.254883 219.10437 2660.895996 220.075333 7884.115234 220.086105 1634.118042 221.083038 12452.169922 222.091064 2101.304932 223.098251 2206.299072 223.111755 1792.608032 224.106796 65094.601562 224.116623 10863.089844 224.136841 2574.249023 225.114792 12868.879883 225.125046 2526.779053 233.095352 1878.083984 234.091232 9749.630859 234.103592 1742.615967 235.099091 37456.0 235.108139 8076.676758 235.129227 1710.939941 236.106339 4916.125 236.117813 1326.176025 237.07785 1768.082031 237.114395 4572.65918 238.086166 15803.879883 238.096695 3060.245117 238.12236 2192.033936 245.082855 1357.540039 246.091263 3387.98999 247.062668 4752.749023 247.073486 1045.324951 247.098526 3856.791992 248.069855 3935.003906 248.106216 5285.644043 248.117432 1049.790039 249.078217 10731.519531 249.089508 2298.75708 249.114517 3980.168945 250.08609 13919.280273 250.122269 17925.720703 251.09346 1537.479004 252.10144 3835.393066 253.109406 27538.039062 253.119034 5529.575195 253.146103 1272.628052 260.106201 5811.661133 260.117615 1617.761963 261.114624 1974.020996 262.085846 10993.5 262.09668 2342.529053 263.093781 52395.21875 263.103455 10006.160156 263.131104 2490.825928 264.101593 32467.410156 264.112335 6477.591797 264.138611 1609.677979 265.072388 3810.98291 265.083038 1081.118042 265.108948 3050.565918 266.08078 22770.710938 266.091705 4988.922852 266.116791 2881.133057 268.13269 2070.571045 274.085907 2002.52002 276.064758 1177.218994 276.101685 3267.163086 277.072968 2874.916992 277.109375 6154.75293 277.121277 1078.640015 278.081055 16510.759766 278.117371 116899.0 278.128204 16033.860352 278.151062 5231.736816 279.088745 4167.463867 279.101227 1153.389038 279.122223 1354.430054 280.096497 21032.369141 280.108398 3638.148926 280.130463 1158.630981 281.104462 48658.410156 281.115112 10184.570312 281.139587 2557.554932 289.110718 1449.269043 290.080841 13425.110352 291.088898 7234.166016 292.096527 40090.730469 292.107147 9243.946289 292.13559 1920.848999 293.067902 1982.246948 293.104431 90246.84375 293.114777 14736.429688 293.138916 4598.712891 294.075989 25974.859375 294.112122 4926.14209 295.120117 3790.322021 296.127655 8346.34375 296.139282 1863.17395 305.104248 6450.424805 305.116394 1519.432007 306.11264 11005.19043 307.119049 1715.051025 308.091522 57651.148438 308.101898 11581.339844 308.126434 2851.823975 309.099243 67996.796875 309.109741 12667.219727 309.134552 3468.699951 322.107239 5284.541016 322.119293 1115.032959 323.115051 40194.558594 323.149963 2083.146973 324.122803 39912.410156 324.133881 9131.43457 324.157776 1991.328979 338.138824 4094.11792 338.151337 1092.925049 339.14743 1397.31604 END IONS BEGIN IONS TITLE=CCMSLIB00008851297 PEPMASS=623.312 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=IQAMDB NAME=Isotetrandrine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(CCN([C@@]2([H])Cc3ccc(Oc4c(OC)ccc5c4)cc3)C)c2cc1Oc6c(OC)c(OC)cc7c6[C@](C5)([H])N(C)CC7 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-XZWHSSHBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851297 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851297 SCANS=1 121.064445 10601.169922 137.059418 13520.030273 144.080566 10293.30957 145.088425 18241.189453 146.096237 67182.773438 148.075882 10746.099609 151.074951 14295.25 160.075562 11128.05957 162.091263 63465.53125 174.091278 304162.3125 174.099899 30978.310547 175.07489 12452.669922 175.098373 25729.599609 176.106796 75196.78125 188.106583 14451.669922 190.08606 53657.308594 191.093872 85205.671875 191.103271 11186.849609 192.101715 52915.660156 204.10141 21621.779297 206.11734 11379.360352 213.090591 13080.320312 227.106308 29568.240234 239.106628 18589.839844 251.106522 10056.969727 279.101257 11172.299805 281.116913 11474.870117 294.12442 16169.330078 320.127869 12175.769531 334.143463 10393.429688 338.138092 18214.619141 340.153717 13006.459961 349.1539 14028.339844 350.137848 22068.779297 363.169678 28449.339844 364.177307 15051.25 365.185608 17714.980469 366.157349 12568.150391 366.169159 10171.230469 367.165009 13367.320312 379.165009 11215.370117 381.180756 475808.59375 381.19281 45081.679688 381.225922 23244.970703 382.184174 34261.660156 383.19577 12668.120117 400.190521 14060.959961 534.226685 12321.070312 546.226746 17919.830078 548.242737 11593.0 550.223083 11074.099609 560.243408 30250.050781 562.222778 17265.910156 564.237061 14003.019531 576.237732 32271.189453 577.268738 14667.669922 580.268921 30633.980469 591.284546 11483.219727 592.268677 31315.939453 593.265137 10989.410156 607.280518 20408.839844 623.312012 59144.609375 END IONS BEGIN IONS TITLE=CCMSLIB00008851298 PEPMASS=338.139 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=IQAMDB NAME=Jatrorrhizine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(CC[n+](c2)c3cc4c2c(OC)c(OC)cc4)c3c1 INCHI=InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 INCHIAUX=MXTLAHSTUOXGQF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851298 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851298 SCANS=1 208.075348 4263.037109 209.083633 2482.093018 220.075287 5699.480957 221.082779 5799.870117 222.054688 2596.962891 222.091187 53427.488281 222.100723 10055.139648 222.121979 2495.896973 223.098984 5372.759766 232.074982 2052.061035 233.083389 8794.111328 234.091263 30433.900391 234.101059 5788.077148 235.062454 2559.00293 235.098099 2932.013916 236.07048 59700.890625 236.080856 9894.697266 236.104523 4279.320801 237.067398 2586.99292 237.078369 132882.0 237.087845 18236.609375 237.109985 6257.539062 238.083786 2239.341064 246.091522 3371.920898 247.062454 2263.582031 248.070831 4125.64502 249.07869 7702.512207 250.049438 5475.306152 250.086197 136367.0 250.096054 17228.199219 250.118896 6319.083984 251.094162 130948.0 251.103592 18584.539062 251.12706 6516.964844 252.100891 3874.768066 260.071014 2046.004028 261.077881 5442.678223 262.086273 111657.296875 262.09552 16605.779297 262.11969 4996.224121 263.093658 53189.070312 263.104034 9302.597656 263.130615 2531.677002 264.065125 22857.390625 264.076569 4503.132812 264.100372 3375.789062 265.073486 496397.8125 265.08313 30654.080078 265.09613 29548.070312 265.11084 33044.230469 266.077332 5597.045898 276.065155 19001.050781 276.075836 3825.210938 276.101959 5318.693848 277.07312 27373.140625 277.083588 5863.099121 277.109344 17996.019531 277.119629 3084.187988 278.081055 119028.898438 278.090851 18245.300781 278.117188 7905.922852 279.089142 453284.90625 279.099091 31963.859375 279.111389 25293.080078 279.127625 24304.900391 280.096893 363063.1875 280.106293 36856.128906 280.134766 21978.080078 280.182068 8757.833008 281.10022 4422.023926 290.080933 8469.560547 291.088928 142194.90625 291.098907 21085.259766 291.123322 7601.926758 292.060486 10692.919922 292.095917 4092.958984 293.068024 9649.023438 293.104767 5696.980957 294.112305 53060.859375 294.122803 10923.429688 294.151276 2622.082031 304.060272 3406.285889 305.068085 119753.703125 305.078979 16685.179688 305.102997 5973.63623 306.075409 21401.599609 306.087555 4691.430176 306.112274 52774.089844 306.152039 3047.975098 307.084015 376138.3125 307.094025 28656.859375 307.123627 22275.880859 308.091492 33217.058594 308.102661 6609.908203 320.091522 63118.269531 320.102631 11993.790039 320.128265 3548.136963 322.107269 124487.601562 322.119171 17397.179688 322.148041 5929.917969 323.114716 3173.812988 END IONS BEGIN IONS TITLE=CCMSLIB00008851299 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=IQAMDB NAME=Kikemanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc(CCN2Cc3c(OC)c(O)ccc3C[C@]24[H])c4c1 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=3 SPECTRUMID=CCMSLIB00008851299 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851299 SCANS=1 102.046425 5276.288086 103.054314 48825.328125 103.06118 6342.338867 104.062218 16214.240234 105.070023 78256.273438 105.077011 9540.466797 107.050087 50090.390625 108.057167 7700.103027 109.064682 5317.035156 115.054489 7287.787109 118.041489 20693.130859 118.065239 18539.160156 119.049362 32071.640625 119.056961 4297.442871 119.072952 10091.709961 120.057205 22267.919922 120.081131 4042.360107 121.064972 50273.550781 121.072479 6780.603027 122.036415 5255.274902 122.072914 11097.639648 124.051987 4373.383789 130.065445 21056.509766 131.049286 17909.580078 131.073273 301695.6875 131.080673 26062.75 131.100021 12278.370117 132.057236 6514.929199 132.080627 7137.771973 133.05249 9514.881836 133.064987 35502.679688 133.073151 5504.424805 134.059982 7399.076172 134.072861 58911.050781 134.080704 7742.930176 135.044342 66085.34375 135.052414 8271.47168 135.080704 14419.570312 136.052109 14909.820312 137.059998 21380.269531 146.06044 21940.220703 147.068176 80290.773438 147.076447 9398.551758 148.051926 26081.980469 148.076035 405609.6875 148.084152 28846.470703 148.104462 18225.810547 149.059921 17356.089844 149.082993 6566.609863 150.067856 145135.796875 150.075851 15311.19043 150.093719 5435.024902 151.075363 12255.19043 158.072861 5196.678223 159.068176 111621.101562 159.076523 13207.089844 160.075989 65004.230469 160.084259 7934.092773 161.08374 20806.019531 162.055176 14975.790039 162.091324 5228.779785 163.062805 4447.51416 165.091324 83723.070312 165.099838 9495.955078 174.055115 21306.480469 174.065308 4435.101074 175.063248 8066.812012 175.075546 4243.450195 176.071075 645733.0 176.089737 33953.128906 176.10199 30611.339844 177.078796 390179.5 177.087601 32727.539062 177.10968 16791.089844 178.081848 7182.798828 179.086044 4661.551758 190.086395 42700.050781 190.095581 7051.379883 191.085602 5928.814941 192.102417 755801.125 192.134735 37613.351562 193.105286 5345.000977 195.080231 5787.791992 203.08783 5955.679199 204.102509 4286.5 207.081039 8944.529297 218.072678 4701.606934 219.080719 6231.945801 221.095612 9837.505859 223.075378 5612.700195 233.096252 4178.589844 235.07515 7143.960938 237.090942 5158.762207 239.108047 4487.867188 249.09169 6744.995117 250.086578 7578.807129 250.100418 4397.049805 251.069412 5381.234863 251.100891 11718.330078 252.078415 4346.812988 252.101959 5501.407227 263.094299 6697.884766 264.10199 8122.419922 266.088135 9809.256836 266.117004 13046.209961 267.101624 8068.565918 268.097076 10105.419922 279.103271 5658.920898 280.097198 6563.974121 282.076324 5139.382812 282.113129 4950.688965 292.097717 4226.09082 294.112671 31211.109375 294.123474 6178.562988 295.091187 4125.721191 295.122284 7562.691895 296.091949 10480.570312 310.107361 16391.970703 310.144135 9415.986328 312.123901 4387.066895 326.138824 8409.016602 END IONS BEGIN IONS TITLE=CCMSLIB00008851300 PEPMASS=565.232 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=IQAMDB NAME=Kohatine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(o3)c4c(CCN([C@@]4([H])Cc5ccc(Oc6c(O)ccc(C[C@]7([H])NCCc(c8)c7cc3c8o2)c6)cc5)C)c1O INCHI=InChI=1S/C34H32N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-8,15-17,24-25,35,37-38H,9-14H2,1-2H3/t24-,25-/m0/s1 INCHIAUX=QMWGIARJBCCWME-DQEYMECFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851300 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851300 SCANS=1 107.049782 301.338715 123.043869 251.769897 134.059311 330.409302 199.072647 298.283508 211.075592 479.560089 213.091232 3220.471924 213.101318 678.163025 227.107498 860.063721 250.085831 276.628601 278.080109 566.007324 280.060883 5706.124023 280.071564 957.302185 280.093445 266.565491 280.101105 258.040405 282.07605 7221.173828 282.087097 1045.267944 282.100037 256.495789 282.113159 332.669586 283.082611 316.169006 284.091858 284.972595 291.090912 268.369202 292.09668 484.706207 293.077881 252.757004 294.0755 473.228394 295.083405 367.338989 296.091461 396.480804 302.080017 596.930786 306.075714 6076.061035 306.08844 1061.124023 306.10498 284.173798 306.113434 447.809906 307.079254 408.875305 307.084015 301.641907 307.105957 331.115601 308.0914 2388.802002 308.099579 804.314087 309.124847 412.089203 310.107239 943.156982 311.116547 269.621307 319.083038 436.441711 319.108215 258.307495 320.093414 872.833313 320.117065 386.04071 321.099823 301.39151 321.124268 392.851501 322.107422 1314.70105 322.117126 285.653015 323.11319 270.099915 334.105682 562.633118 335.114685 813.727112 337.117676 2661.218994 337.129303 487.623108 339.135162 353.668304 348.124268 320.093292 379.118591 265.658691 396.122498 366.451385 449.134033 327.794312 490.1409 259.077087 502.159882 395.712708 502.167267 520.208191 504.143097 400.207886 504.180573 315.884705 508.176208 2986.087891 518.159363 1213.467041 519.160645 303.798706 519.170288 357.609497 520.177795 324.831085 522.190552 265.48111 532.175659 783.040222 532.187378 432.819092 533.206482 437.484985 534.189392 2347.564941 534.198547 998.1922 536.205444 523.417175 548.20813 568.415283 565.231995 375.468811 END IONS BEGIN IONS TITLE=CCMSLIB00008851301 PEPMASS=595.281 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=IQAMDB NAME=Krukovine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(Oc2c(OC)cc(CCN3C)c([C@@]3([H])Cc4ccc(Oc5c(O)ccc(C[C@@]6([H])N(CC7)C)c5)cc4)c2)c6c7cc1OC INCHI=InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1 INCHIAUX=XGEAUXVPBXUBKN-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851301 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851301 SCANS=1 131.049545 1906.791016 133.08844 1868.563965 137.059814 5150.25 143.049271 2988.769043 145.088699 4624.859863 146.096695 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283.097412 1919.322998 306.111938 2336.76001 308.127625 1920.863037 324.122437 2253.899902 326.138641 2999.924072 335.13913 2015.310059 336.122437 2136.153076 338.139008 1989.384033 351.16983 3842.766113 352.154541 2776.375977 367.165222 77804.828125 367.177094 14954.740234 367.206879 3613.019043 368.168396 2899.832031 369.180603 1815.496948 371.127686 4115.012207 386.175598 2260.437012 500.185181 2224.623047 506.195526 1854.162964 518.196167 4167.099121 520.213684 2337.503906 521.195618 1822.624023 532.211731 17430.599609 536.206787 2476.322998 548.206604 6945.961914 548.22113 1755.895996 549.212524 1988.439941 552.238037 7537.591797 564.237305 8256.361328 579.246338 2483.256104 595.280823 15292.959961 END IONS BEGIN IONS TITLE=CCMSLIB00008851302 PEPMASS=306.076 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=IQAMDB NAME=Lanuginosine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(C(c(ncc2)c3c2cc(OCO4)c4c53)=O)c5cc1 INCHI=InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3 INCHIAUX=WLXLLQQGGGHOMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851302 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851302 SCANS=1 150.046738 10660.830078 150.055054 1538.543945 151.054214 5694.690918 152.061966 8836.672852 152.070312 1328.44104 153.057251 9321.875977 153.065704 1359.343018 154.064941 1456.218018 176.049805 2183.149902 177.057541 76356.421875 177.066315 9744.306641 178.06543 63461.339844 178.074677 7684.330078 179.073166 37285.28125 179.082352 4984.849121 180.056961 2933.22998 189.057724 2700.003906 190.065628 2036.760986 191.072861 2725.863037 204.044861 7182.971191 205.052582 366293.6875 205.061752 22198.5 205.072952 15270.040039 205.085938 15702.349609 206.060211 168236.90625 206.069244 16574.269531 206.093369 6613.728027 207.068008 80974.367188 207.077744 10028.629883 207.098175 3329.909912 208.071655 1511.233032 218.059769 1847.359009 219.067719 5432.626953 220.076004 2202.5 221.047516 7641.196777 221.058838 1096.506958 233.047226 25776.779297 233.057266 3867.406982 234.055298 275002.3125 234.065353 19851.810547 234.076538 12016.030273 234.090775 12340.459961 235.062943 116259.5 235.072647 14402.419922 235.097504 5020.783203 236.066818 2417.413086 246.054825 1556.093018 247.062531 1790.159058 248.034012 2602.99292 248.071213 4052.633057 262.049957 34705.910156 262.060547 5552.297852 263.058289 479394.90625 263.078247 23616.710938 263.095734 20382.740234 264.061523 9643.005859 276.065216 1393.629028 291.052368 4847.673828 306.076813 3198.451904 END IONS BEGIN IONS TITLE=CCMSLIB00008851303 PEPMASS=358.202 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=IQAMDB NAME=Laudanosine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(C[C@@]2([H])c3cc(OC)c(OC)cc3CCN2C)ccc1OC INCHI=InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1 INCHIAUX=KGPAYJZAMGEDIQ-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851303 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851303 SCANS=1 103.054062 38678.019531 105.033295 16492.140625 105.069801 50985.679688 106.041321 28817.570312 107.049057 277899.1875 107.056198 24678.330078 108.056877 99066.476562 108.064041 11397.019531 115.054123 62492.820312 116.061951 31580.640625 117.069824 24883.929688 118.041252 27986.410156 119.049118 24595.519531 120.056862 14667.780273 121.064774 83153.578125 121.072517 10706.910156 127.054161 48405.839844 128.062027 78164.523438 129.069824 51355.96875 131.049149 95056.9375 132.056564 11332.209961 132.080643 18113.849609 133.064606 29376.439453 134.072525 26729.689453 135.044098 108309.5 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PEPMASS=342.171 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=IQAMDB NAME=Laurifoline [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(C[C@@]2([H])c3c4c(O)c(OC)cc3CC[N+]2(C)C)c4c1 INCHI=InChI=1S/C20H23NO4/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19/h8-10,14H,5-7H2,1-4H3,(H-,22,23)/p+1/t14-/m0/s1 INCHIAUX=ZDVDVLRYVOZWMP-AWEZNQCLSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851304 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851304 SCANS=1 141.06987 10754.629883 151.054092 21123.25 152.061966 9920.574219 153.069855 17632.449219 155.085388 18515.689453 165.06987 134982.59375 165.078125 14629.209961 166.077774 90096.5 166.086212 9709.62207 167.085342 15490.019531 168.0569 12393.320312 169.06456 9511.541992 176.061996 123476.0 176.071167 16293.519531 177.069885 249908.09375 177.078506 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265.085846 37004.460938 265.097046 5272.851074 267.064972 36546.589844 267.075653 5835.03418 282.088867 10107.179688 END IONS BEGIN IONS TITLE=CCMSLIB00008851305 PEPMASS=314.139 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=IQAMDB NAME=Laurolitsine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(C[C@]2([H])NCCc3c2c4c(OC)c(O)c3)c4c1 INCHI=InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1 INCHIAUX=KYVJVURXKAZJRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851305 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851305 SCANS=1 141.069885 10553.25 151.054001 12143.19043 152.06192 5931.158203 153.069794 11322.44043 155.085312 14153.070312 165.069717 95862.539062 165.078262 10068.05957 166.07753 38014.71875 166.086411 5094.005859 168.056778 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USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851307 SCANS=1 141.070419 4582.955078 152.061966 6842.916992 153.069946 8374.274414 154.078171 8125.999023 165.070236 69754.34375 165.078613 9208.004883 166.077942 15336.75 167.085907 13068.089844 168.057526 4388.006836 169.101715 4881.192871 176.062729 8059.246094 177.070175 22032.179688 178.078201 25048.839844 179.085999 37386.960938 179.095078 5981.037109 181.065094 28787.740234 181.101013 8024.188965 182.072922 42137.269531 182.082077 5667.194824 183.080597 4874.441895 189.070251 22266.75 190.07782 17044.849609 191.085999 35348.519531 191.095367 5344.01709 192.057693 9333.170898 193.06514 25627.050781 193.074585 4487.854004 194.073273 107774.898438 194.082779 13262.69043 195.080765 20133.689453 196.05246 5525.062988 196.088776 4634.442871 197.096497 13594.549805 201.070557 4626.166016 202.077972 5182.40918 204.057068 8096.980957 205.065308 60258.558594 205.07489 8093.295898 206.07309 36687.851562 206.082443 5951.668945 207.080856 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PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC(C(OC)=C1)=CC2=C1CCN[C@]2([H])CC3=CC(OC4=CC=C(C[C@@]5([H])NCCC6=C5C=C(O)C(OC)=C6)C=C4)=C(O)C=C3 INCHI=InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3/t27-,28-/m1/s1 INCHIAUX=DUBVXSGAOWUPMY-VSGBNLITSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851310 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851310 SCANS=1 105.069984 2407.540039 107.049232 9540.34375 115.054276 21458.179688 115.061577 2380.699951 117.070045 3666.568115 118.065132 5013.300781 119.049278 5972.312012 121.06485 2540.909912 123.044029 2218.37207 131.049393 5665.961914 132.080429 2495.523926 134.060333 3783.826904 135.067535 3421.922119 137.059647 21003.890625 137.067902 3028.245117 143.04921 95131.84375 143.057297 13987.160156 144.056931 3105.440918 145.06456 5720.560059 146.060135 10277.55957 151.075455 17796.589844 151.084518 2359.462891 157.064743 2181.64502 160.051987 13119.120117 160.059875 2272.386963 160.075729 5937.038086 161.059647 11405.129883 163.062866 32712.189453 163.072937 6174.282227 164.070709 2287.366943 167.085388 2368.27002 174.06749 4418.958008 175.075607 52029.550781 175.084244 8429.166016 176.070694 9629.648438 176.079437 2976.876953 177.078491 2433.873047 178.086365 295577.5 178.095245 33949.410156 178.117401 8551.239258 179.08844 5045.512207 181.064835 2018.026978 189.0914 2040.493042 190.086105 3162.12793 191.085571 6001.149902 191.093781 2621.605957 192.093155 2303.224121 192.101929 3319.885986 195.080551 6752.375977 199.075897 5212.575195 205.06514 3142.137939 206.073013 2113.558105 207.080444 10321.240234 207.08989 2690.166016 208.088745 3343.509033 209.096466 3979.702881 211.075485 12645.209961 211.085495 2220.788086 213.09111 14219.120117 213.100266 2507.3479 219.080383 9075.675781 220.088608 6192.730957 221.060257 2338.118896 221.095856 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373.14389 7486.861816 388.154785 2196.427002 552.238525 4394.102051 END IONS BEGIN IONS TITLE=CCMSLIB00008851311 PEPMASS=282.149 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=IQAMDB NAME=Lirinidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(OC)cc2c3c1c4c(C[C@@]3([H])N(C)CC2)cccc4 INCHI=InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1 INCHIAUX=YXVXMURDCBMPRH-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851311 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851311 SCANS=1 115.054283 6187.690918 115.061737 697.413696 126.046844 521.794312 127.054245 5406.600098 127.061363 958.44873 128.06221 6950.707031 128.069366 992.084229 139.054535 1985.619995 140.062241 1884.69397 141.07016 13407.870117 141.077728 1850.006958 141.090576 415.644714 141.097748 484.120911 150.047028 931.371887 151.05423 8398.378906 151.0616 1347.189941 152.062073 24368.349609 152.070435 3779.715088 152.090515 873.117676 153.069809 10468.290039 153.077209 1133.859985 153.080276 949.685974 155.04892 4223.249023 163.054077 3685.196045 163.064117 649.112976 164.062332 5459.687988 164.071182 893.4776 165.070129 267144.1875 165.078064 25615.550781 165.096786 11834.94043 168.057617 1256.926025 174.047485 620.85553 175.054474 4075.613037 175.064255 815.855225 176.06221 14040.009766 176.070969 2195.335938 176.089188 554.964783 177.069916 12926.240234 177.079514 1910.136963 177.091553 494.637207 177.10141 495.585785 178.077911 101600.101562 178.087067 12247.709961 178.105835 3802.808105 179.04776 571.073425 179.085754 164423.0 179.094955 16059.950195 179.113693 6424.859863 180.056854 2429.999023 180.102173 3843.537109 181.064926 8553.905273 181.07338 1240.578003 187.054764 1237.75 188.062759 2724.454102 189.07016 307945.09375 189.078796 29394.710938 189.10199 14395.30957 190.077957 238591.09375 190.086975 22471.640625 190.110016 10926.910156 191.070023 414.061798 191.085754 182644.0 191.094482 21425.710938 191.114426 7629.277832 192.056778 2444.541992 192.068298 506.533386 193.065002 10872.799805 193.074356 1698.759033 194.072983 10343.769531 194.082565 1609.32605 194.100754 453.340302 198.046326 447.257507 199.05426 1646.845947 200.062378 79494.8125 200.071808 11406.830078 200.091705 3019.881104 201.070084 202117.796875 201.079559 25343.820312 201.099869 17958.119141 202.110428 966.055725 203.095337 1427.483032 205.065659 1235.35498 205.099731 415.335388 206.072342 595.820374 207.080383 36118.75 207.090439 5546.269043 207.11377 1370.092041 207.151581 569.409912 208.088409 25301.269531 208.097763 3829.570068 208.117554 977.867798 209.060608 548.860474 217.065018 10004.879883 217.075226 1888.020996 217.090286 458.59671 218.072952 29719.800781 218.082535 5062.036133 218.101913 1167.147949 219.080612 18534.890625 219.090714 2710.756104 219.110703 723.0 221.059906 1996.005981 221.069168 537.396973 235.075806 3751.414062 235.08522 832.445129 236.083282 7275.396973 236.092926 1396.883057 251.105896 610.278076 END IONS BEGIN IONS TITLE=CCMSLIB00008851312 PEPMASS=276.065 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=IQAMDB NAME=Liriodenine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1c2c(c(c(OCO3)c3c4)c5c4ccnc15)cccc2 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=3 SPECTRUMID=CCMSLIB00008851312 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851312 SCANS=1 113.039444 1074.079956 115.053711 2193.168945 137.038712 1017.276001 139.054779 2192.25 140.049637 10003.929688 140.057632 1377.334961 151.054596 1719.203003 152.062622 1292.005981 161.038437 1002.22699 162.046356 3736.033936 163.054489 114721.898438 163.063065 13234.389648 164.049561 19737.519531 164.061523 18929.390625 164.070221 3133.136963 165.070038 35462.320312 165.078781 4856.645996 165.096848 1059.39502 166.064743 3714.851074 166.073685 1116.032959 175.054184 3483.36499 176.061661 1390.994995 177.057999 2231.553955 188.0495 4832.876953 189.057465 25417.519531 189.067108 3622.069092 190.06543 397941.8125 190.074341 29297.570312 190.097244 16544.669922 191.049393 9078.477539 191.058243 1241.526001 191.073074 99575.5625 191.082077 10882.709961 192.080765 42779.519531 192.090454 6355.395996 192.112564 1517.227051 201.057648 3498.058105 202.064789 8196.553711 202.07399 1331.161987 203.073334 1628.454956 206.059738 1782.906982 217.052338 3161.555908 218.060242 104478.203125 218.070267 12883.0 219.068008 78335.726562 219.077652 10935.730469 220.075775 34746.171875 220.085068 4984.503906 220.108704 1041.942993 221.078964 1008.401001 230.060059 3012.313965 246.055511 4256.400879 247.0625 5102.929199 248.070267 16083.610352 248.080978 2662.476074 276.065613 15071.019531 276.077301 2368.479004 END IONS BEGIN IONS TITLE=CCMSLIB00008851313 PEPMASS=288.123 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=IQAMDB NAME=Lycorine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O[C@H]1C=C2CCN3Cc4c([C@@]([C@@H]1O)([H])[C@@]23[H])cc5c(OCO5)c4 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+/m0/s1 INCHIAUX=XGVJWXAYKUHDOO-DANNLKNASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851313 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851313 SCANS=1 103.05397 1253.860962 106.065193 2349.506104 111.067741 2546.516113 112.075645 3324.075928 115.054054 2421.943115 119.049004 79874.828125 124.075584 2811.374023 128.060852 1160.435059 134.059372 2859.769043 135.0448 3311.689941 141.068161 1301.842041 147.043976 62302.371094 149.059479 2589.737061 152.061554 1717.244019 154.065765 1314.911987 165.068863 1929.081055 167.07576 1919.989014 168.079498 1406.255005 177.054489 3965.175049 192.08075 1194.847046 193.08815 1104.099976 194.095718 2829.939941 212.105209 1424.491943 222.091202 2620.187988 225.080246 1140.062012 240.101349 1061.906982 252.101395 1387.751953 270.112183 3173.165039 288.12262 3592.043945 END IONS BEGIN IONS TITLE=CCMSLIB00008851314 PEPMASS=292.097 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=IQAMDB NAME=Lysicamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1c2c3c(cc(OC)c(OC)c3c4c1cccc4)ccn2 INCHI=InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3 INCHIAUX=DPBMWJXWUINLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851314 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851314 SCANS=1 139.054245 2420.303955 151.05368 4065.121094 152.061783 6713.216797 163.053879 23216.439453 163.062317 3293.780029 164.061676 69713.046875 164.070038 8724.412109 165.05658 2309.686035 165.070511 92807.757812 166.064697 9330.137695 166.076019 3780.261963 167.072952 2498.727051 175.05394 10862.25 176.049377 3343.802002 176.061478 29156.089844 176.070587 3933.679932 177.056778 14448.780273 177.069092 6943.979004 178.064087 4836.758789 190.064789 119354.203125 190.0737 12383.860352 190.096634 4441.199219 191.072693 342457.3125 191.092102 13492.469727 191.105011 15100.900391 192.056274 2362.371094 192.08049 308529.40625 192.089813 18238.830078 192.09967 14033.080078 192.112732 13591.570312 193.064682 3753.874023 193.08905 22585.869141 201.05687 12718.799805 202.065689 119115.296875 202.097427 4106.694824 203.072525 149662.796875 203.081818 13951.769531 203.105606 5749.612793 204.056564 4356.11377 204.080307 92253.210938 204.089706 11062.209961 204.11087 3468.177979 206.059067 8372.925781 213.056839 5590.080078 218.059647 216686.296875 218.068802 17582.25 218.093872 9248.106445 219.067673 497740.8125 219.07724 2523.750977 219.102203 22758.650391 220.075592 688158.8125 220.084839 4396.206055 220.10994 32131.150391 221.080292 11833.370117 230.059677 61007.359375 230.070129 7872.680176 231.067413 77807.75 231.07782 9424.991211 231.099319 2866.249023 232.07515 58580.089844 232.085129 7413.976074 234.054428 3641.837891 246.054688 58489.390625 246.064682 7525.203125 246.086792 2017.994019 247.062286 23904.330078 247.074051 3623.426025 248.07048 603103.1875 248.080292 3317.782959 248.106995 28934.529297 249.076355 13611.679688 258.054535 7505.544922 259.061829 4166.952148 260.07016 66841.859375 260.080383 7862.565918 260.104279 2400.452881 274.049255 35366.421875 274.059631 5683.344238 275.056335 4797.783203 276.065125 314878.3125 276.076202 17123.560547 276.08844 15006.099609 276.103729 14946.650391 277.071075 7071.981934 END IONS BEGIN IONS TITLE=CCMSLIB00008851315 PEPMASS=314.175 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=IQAMDB NAME=Magnocurarine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc([C@]([N+](C)(CC2)C)([H])Cc3ccc(O)cc3)c2cc1OC INCHI=InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m0/s1 INCHIAUX=CLWOXNLVWMXBRD-KRWDZBQOSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851315 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851315 SCANS=1 103.05423 35196.171875 105.069809 7358.219238 107.049202 388894.3125 107.056129 38710.230469 107.073318 14480.610352 115.054222 87089.3125 115.061432 10125.429688 116.061897 5144.63916 117.07 16295.709961 119.049088 19702.619141 121.064812 20490.400391 122.036407 9415.09082 122.096214 9310.589844 127.05407 16615.960938 131.049118 23412.25 131.073029 7702.924805 132.056961 8039.078125 137.059708 30402.769531 143.04924 19942.150391 144.057068 11104.740234 145.064835 6375.292969 146.096359 10602.629883 147.044052 28119.769531 149.059631 15828.0 150.091354 12319.019531 151.075531 12813.530273 153.070084 8412.703125 160.051895 17693.539062 160.075623 9330.422852 164.10701 25133.009766 165.069931 38612.0 166.077591 14541.049805 174.091553 6621.793945 177.078461 5530.415039 178.086533 7896.548828 181.064697 26418.800781 182.072739 9772.701172 183.080307 6917.274902 189.070663 14619.280273 190.07756 15258.349609 190.08606 5217.298828 191.085419 15204.230469 192.101929 15101.769531 194.072601 39701.710938 194.081528 5903.314941 195.08017 5600.972168 197.059677 7602.078125 207.080368 6344.416992 209.096191 9256.026367 210.067459 5066.998047 211.075378 6803.13623 218.072571 5293.253906 223.075378 5730.208008 239.070099 7607.257812 END IONS BEGIN IONS TITLE=CCMSLIB00008851316 PEPMASS=342.17 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=IQAMDB NAME=Magnoflorine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[N+]1(C)CCc2cc(OC)c(O)c3c2[C@]1([H])Cc4c3c(O)c(OC)cc4 INCHI=InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 INCHIAUX=YLRXAIKMLINXQY-ZDUSSCGKSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851316 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851316 SCANS=1 153.070023 1148.359985 165.069656 6428.876953 165.079529 1070.672974 166.077286 5364.479004 177.070236 3583.111084 178.07756 4543.13916 179.085281 4182.128906 181.065903 1708.550049 189.069824 3389.856934 190.077682 5365.291016 191.085815 8342.524414 191.095551 1465.810059 193.064438 6057.398926 194.072815 7330.654785 194.082306 1082.817017 201.070419 1701.088013 204.05687 1117.411987 205.064941 4300.926758 206.072571 1276.621948 207.080673 5536.512207 208.087753 2268.475098 209.095657 1218.305054 211.076263 1853.521973 218.072327 1785.779053 219.07988 2444.397949 221.060089 6588.040039 222.067627 10537.69043 222.077362 1691.005005 223.074295 1668.55603 224.083481 1137.734009 233.059235 1354.723022 235.075195 2202.731934 236.083435 1885.233032 237.091385 1768.062988 239.07045 4891.327148 251.071747 1691.098999 263.069031 1283.037964 265.087219 1021.387024 267.064667 1919.980957 282.087097 1172.380981 END IONS BEGIN IONS TITLE=CCMSLIB00008851317 PEPMASS=292.12 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=IQAMDB NAME=Methoxyannomontine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=NC1=NC(C2=NC=CC3=C2NC4=C3C=C(OC)C=C4)=CC=N1 INCHI=InChI=1S/C16H13N5O/c1-22-9-2-3-12-11(8-9)10-4-6-18-15(14(10)20-12)13-5-7-19-16(17)21-13/h2-8,20H,1H3,(H2,17,19,21) INCHIAUX=HLTDPJMFZSBTFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851317 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851317 SCANS=1 154.052948 10111.419922 155.06102 69581.210938 156.068741 73995.570312 168.068542 10203.150391 172.074951 20885.390625 179.06102 25185.519531 180.056168 27635.199219 180.06868 58329.378906 181.064102 45207.570312 181.076065 37135.109375 182.071915 61158.140625 182.083694 25689.060547 191.060822 17751.910156 192.068466 10378.879883 195.079758 10534.629883 197.082779 20010.210938 205.064163 18617.480469 206.071838 55337.019531 207.079865 245950.796875 207.089371 25244.560547 207.112732 10585.269531 208.063736 10329.19043 208.088028 576352.3125 208.107864 21526.220703 208.12149 24108.730469 209.091354 15063.400391 220.087448 19230.919922 221.082947 28771.029297 222.078033 22743.259766 222.090622 69379.890625 222.101196 11123.400391 223.086136 17213.769531 223.098526 71792.171875 223.108902 11048.480469 231.067505 12740.150391 232.075073 30765.630859 233.082886 73785.390625 233.093353 10296.94043 235.074814 21392.730469 236.082733 17406.150391 248.094177 497461.1875 248.104614 31780.449219 248.114685 24451.919922 248.130386 22887.109375 249.102066 497300.5 249.138306 21907.980469 250.099136 21485.910156 250.105347 14804.540039 251.106232 14933.740234 276.089081 11040.629883 277.096832 11925.570312 END IONS BEGIN IONS TITLE=CCMSLIB00008851318 PEPMASS=340.191 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=IQAMDB NAME=Methoxyatherosperminine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(CCN(C)C)c2ccc(cccc3)c3c2c(OC)c1OC INCHI=InChI=1S/C21H25NO3/c1-22(2)13-12-17-16-11-10-14-8-6-7-9-15(14)18(16)20(24-4)21(25-5)19(17)23-3/h6-11H,12-13H2,1-5H3 INCHIAUX=CCVOLLCITTYDJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851318 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851318 SCANS=1 153.072784 8628.817383 165.072845 30736.439453 166.080658 33706.609375 167.088211 14278.0 176.065079 12627.780273 177.072952 53736.410156 178.080704 62603.660156 179.088333 36696.601562 181.067764 11138.139648 181.103973 13799.169922 189.072891 60925.378906 190.080627 34141.128906 191.088516 96488.820312 191.09758 11674.25 193.067963 10450.519531 193.103928 18356.849609 194.075729 45115.628906 201.072922 17097.169922 202.080521 30306.859375 203.088486 46069.261719 204.059921 17935.519531 205.067856 144105.796875 205.076996 15095.419922 205.102448 9041.890625 206.075562 46111.101562 207.083344 20798.380859 209.099167 12310.30957 216.059967 8061.704102 217.06781 50378.320312 218.075714 42534.609375 219.083511 103264.203125 219.093124 10657.620117 220.090424 8667.753906 221.062622 15848.009766 221.099182 53724.410156 222.07048 20131.630859 231.083588 13473.389648 232.091263 9210.899414 233.062714 88990.757812 233.072678 11047.530273 233.098846 30536.460938 234.070587 78815.773438 234.080872 9979.706055 235.078262 40425.859375 237.094009 38655.871094 247.078293 35899.960938 248.086227 20894.869141 249.094208 59206.441406 250.065781 15199.040039 263.10968 13948.169922 264.080994 8871.257812 265.089172 56500.609375 END IONS BEGIN IONS TITLE=CCMSLIB00008851319 PEPMASS=366.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=11-methoxyduguesuramine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN(C1=CC2=O)CCC3=C1C(C4=C2C=C(OC)C(OC)=C4)=C(OCO5)C5=C3 INCHI=InChI=1S/C21H19NO5/c1-22-5-4-11-6-18-21(27-10-26-18)20-13-8-17(25-3)16(24-2)7-12(13)15(23)9-14(22)19(11)20/h6-9H,4-5,10H2,1-3H3 INCHIAUX=JBCBRQWZEJZJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851319 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851319 SCANS=1 165.069153 2150.093994 177.070267 1623.91394 178.07756 2168.029053 179.085083 1391.232056 189.070007 2535.25293 190.077179 1446.427002 191.085083 1285.090942 193.064758 2258.85498 194.072983 3958.169922 195.080063 2103.198975 204.057465 3674.256104 205.064972 6619.630859 206.072968 2185.216064 207.08049 5541.00293 208.087219 2115.258057 217.064789 2734.568115 218.072311 2676.189941 219.078201 1593.942993 220.052612 2313.900879 221.059921 12818.009766 221.07019 2298.205078 222.067673 7510.266113 222.075409 1980.035034 223.074783 2559.304932 232.052017 2731.445068 233.059631 9185.19043 233.069839 2045.0 234.067978 6482.535156 234.08963 2187.931885 235.075363 12197.429688 235.086304 1840.192993 236.082321 3037.456055 244.051239 1308.508057 245.059753 2586.886963 246.068039 4436.999023 247.075439 2504.77002 248.045624 1455.317017 248.083893 1287.160034 249.054703 12581.370117 249.065445 2312.76709 249.079483 2212.125 249.089966 2868.200928 250.061951 5569.295898 250.085251 2596.00708 251.070007 3348.135986 253.086334 1746.655029 260.045868 1817.633057 261.054657 8481.499023 261.067139 1679.792969 262.062164 10822.5 262.072815 1809.438965 262.085236 2217.310059 263.069885 14181.120117 263.081787 2539.163086 263.0961 1455.199951 264.078094 2930.362061 264.100952 6226.594238 264.113708 1404.123047 265.085785 8920.092773 265.098969 1495.967041 265.109558 1917.740967 267.065277 1867.885986 273.055786 1888.458984 274.061981 2897.379883 275.069519 7037.23584 275.094543 1272.0 276.101929 2931.240967 277.049347 12245.540039 277.061707 2287.679932 277.075623 1615.599976 277.0867 2495.219971 278.056702 2288.775879 278.081146 3129.343994 279.065918 2486.451904 279.10199 1359.199951 280.095581 1298.246948 281.080597 1716.839966 289.050537 2158.48999 290.056854 3360.583008 290.080475 1881.813965 291.065002 33226.980469 291.075287 7134.826172 291.088043 2642.000977 291.104126 1708.63501 292.062317 2653.135986 292.070984 3412.691895 292.09613 9807.743164 292.108307 1862.454956 293.080383 4461.618164 293.104889 5404.401855 294.112274 1781.654053 303.06427 3649.125977 304.097656 1614.640991 305.079742 1321.233032 305.103943 1406.921997 306.076019 2636.263916 307.060425 2002.625 307.082672 1736.134033 307.096954 1649.462036 308.091705 2526.931885 319.059967 22527.939453 319.070282 5988.919922 319.085052 1674.126953 319.097961 2065.952881 320.055328 3840.868896 320.062653 1576.245972 320.090668 5362.594238 321.1008 2641.312012 322.107422 11982.19043 322.119507 1946.557007 332.089691 1610.428955 334.072571 1536.665039 335.07901 3207.395996 335.090393 2167.868896 350.101776 26705.369141 350.114227 5183.669922 350.132172 1272.312012 END IONS BEGIN IONS TITLE=CCMSLIB00008851320 PEPMASS=352.154 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=IQAMDB NAME=3-methoxyguadiscine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(C)C2=C(C=CC(OC)=C2)C3=C(C1=NCC4)C4=C(OC)C5=C3OCO5 INCHI=InChI=1S/C21H21NO4/c1-21(2)14-9-11(23-3)5-6-12(14)15-16-13(7-8-22-20(16)21)17(24-4)19-18(15)25-10-26-19/h5-6,9H,7-8,10H2,1-4H3 INCHIAUX=XZHKIJOWSXNPJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851320 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851320 SCANS=1 181.088623 2829.378906 192.080734 1754.036987 193.088242 2645.072021 194.096497 1749.160034 195.104065 2843.378906 204.080917 2028.081055 205.088287 2163.48999 206.059341 1322.418945 208.075378 1507.541992 208.111694 1076.489014 209.08313 3666.501953 209.095322 2765.861084 210.091476 10815.040039 210.101227 2074.679932 218.09639 1360.348999 220.075882 3249.758057 221.08342 32499.130859 221.092651 7813.400879 221.106796 1919.301025 221.11908 1690.545044 222.091141 1827.595947 223.099045 12260.0 223.108887 2806.623047 224.106888 16888.560547 224.11676 3144.300049 232.075073 1629.859009 233.083313 10089.099609 233.094528 2148.576904 234.091492 9328.90918 235.063553 1093.358032 235.098984 3991.2771 236.070465 9507.993164 236.080307 2380.25 236.106659 8352.100586 236.117844 1513.646973 237.078369 3554.798096 237.090408 2057.070068 237.11441 2357.283936 238.086075 20303.640625 238.097214 4462.654785 238.109207 1068.197998 238.122238 9267.164062 238.13533 1704.364014 246.091461 9160.313477 247.074982 1032.468994 247.098877 19807.25 247.108749 4565.550781 248.071014 3198.314941 248.082809 1787.621948 248.106705 8428.975586 249.078262 58386.429688 249.087906 11000.650391 249.113113 2803.795898 250.086273 11707.580078 250.097549 2775.50708 250.122635 1977.093994 251.09375 14441.200195 251.103668 3883.141113 251.129593 1076.243042 252.101532 3156.561035 261.078491 6850.116211 261.090332 1987.729004 261.113586 1313.557007 262.049988 1041.23999 262.086151 24805.429688 262.096283 6530.282227 262.111267 1442.608032 262.123444 1846.535034 263.093903 15476.650391 263.104614 4788.60498 263.118652 1202.687988 264.065582 9056.183594 264.075836 1976.350952 264.101746 123633.101562 264.11145 19455.619141 264.134308 6536.725098 265.086426 1940.328003 265.109283 4158.612793 266.117279 9060.376953 266.127563 2350.38501 274.085876 8015.152832 274.095642 2077.308105 275.070587 1659.401001 275.094574 3530.550049 276.06543 4500.089844 276.07782 1229.282959 276.101746 34668.519531 276.112549 8644.219727 276.139587 1115.522949 277.073822 14156.519531 277.109497 10524.530273 278.081085 54913.28125 278.09137 10847.389648 278.117798 8951.205078 279.088867 39534.480469 279.099823 9814.043945 279.122833 2621.048096 289.073608 1176.529053 290.080841 9277.50293 290.091858 2591.763916 290.117889 1565.265991 291.088745 12059.280273 291.10022 5049.612793 291.125763 1005.723999 292.060638 6690.130859 292.096649 160449.5 292.1073 21470.710938 292.131897 7786.946777 293.104462 26810.140625 293.115479 6972.976074 293.12851 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27390.240234 250.096634 5019.349121 252.101837 7537.455078 264.101959 10386.219727 278.081146 24442.810547 278.092865 4558.585938 279.089081 25501.130859 279.099457 5052.905762 292.096375 7386.38916 294.112488 35177.398438 294.12381 6144.242188 295.08371 5071.020996 296.091461 12335.129883 310.106812 15473.879883 END IONS BEGIN IONS TITLE=CCMSLIB00008851327 PEPMASS=324.123 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=IQAMDB NAME=N-formylputerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(C[C@@]3([H])N(C=O)CCc4c3c2c5c(OCO5)c4)ccc1 INCHI=InChI=1S/C19H17NO4/c1-22-14-4-2-3-11-7-13-16-12(5-6-20(13)9-21)8-15-19(24-10-23-15)18(16)17(11)14/h2-4,8-9,13H,5-7,10H2,1H3/t13-/m1/s1 INCHIAUX=XQPDUALKHKBXCH-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851327 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851327 SCANS=1 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195.080246 7441.794922 200.062164 4287.89209 201.069962 20640.080078 201.079086 3881.537109 202.077637 64553.148438 202.086761 10950.799805 202.109467 2771.445068 203.085297 17310.519531 203.095245 3496.093018 204.080734 20808.480469 204.09024 4931.967773 205.064758 185524.296875 205.07428 24647.990234 205.088394 15374.030273 205.097794 10708.339844 206.07254 106048.203125 206.081985 15934.230469 206.096497 24350.140625 206.105713 8972.154297 207.079926 15158.200195 207.089462 3343.467041 208.088135 11334.780273 209.05986 2866.220947 209.096054 2621.870117 216.05748 4526.187988 216.080872 13686.080078 216.091583 2990.594971 217.064728 11020.339844 217.088699 10327.620117 218.072586 30947.890625 218.082321 6002.899902 218.095993 10145.929688 218.105637 3337.261963 219.080063 21999.939453 219.089996 4891.679199 220.075974 3048.179932 220.088058 7533.641113 221.059677 8986.454102 221.096024 25514.070312 221.106232 4996.963867 222.067307 3748.551025 222.09108 16800.429688 222.101288 3459.905029 223.099136 7452.921875 229.064941 3882.851074 231.080276 9759.633789 232.075562 6404.368164 233.059601 5898.918945 233.083145 12371.75 233.094269 3788.975098 234.067459 35073.628906 234.076782 6398.13623 234.091354 44171.878906 234.10141 11003.639648 235.075211 10876.509766 235.099182 16291.700195 235.110062 3276.491943 236.08287 11038.379883 245.060165 3036.561035 246.067429 5524.469238 247.075317 28417.269531 247.085754 5594.836914 248.083527 3528.36499 248.106354 5140.092773 250.086304 13279.120117 250.096725 2608.886963 251.094254 6851.439941 263.070282 9250.085938 264.077454 2526.396973 END IONS BEGIN IONS TITLE=CCMSLIB00008851328 PEPMASS=597.296 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=IQAMDB NAME=N,N-dimethyllindolhamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC(C(OC)=C1)=CC2=C1CCN(C)[C@]2([H])CC3=CC(OC4=CC=C(C[C@@]5([H])N(C)CCC6=C5C=C(O)C(OC)=C6)C=C4)=C(O)C=C3 INCHI=InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1 INCHIAUX=FDABVSXGAMFQQH-LOYHVIPDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851328 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851328 SCANS=1 107.050003 305.148804 115.0541 263.014008 132.08136 385.273804 137.06015 559.456787 137.067825 156.382904 143.048828 1524.295044 143.057083 268.457703 145.066528 166.2789 151.075577 821.276123 151.084152 274.886414 160.074722 435.392914 161.059708 356.585907 162.0672 173.613693 163.074539 241.104706 174.091034 163.694794 174.095627 182.267197 175.075668 1426.574951 175.083496 308.848785 177.07843 926.578003 177.084641 176.525101 178.08696 518.210388 179.086761 151.523895 179.094727 226.9729 190.08577 582.011475 191.094666 421.507111 192.101883 10374.530273 192.111282 1886.290039 192.122375 378.142914 192.126801 222.297104 192.133377 386.411987 193.103943 323.024902 193.113983 154.812897 195.081955 390.880798 197.058655 176.967194 206.116135 159.765305 207.082718 160.377594 209.098312 182.340897 211.07283 214.7556 211.078201 221.441101 213.090683 725.654785 213.095627 184.933502 220.087936 181.083298 223.075195 451.814911 223.081177 200.426697 224.084839 177.722305 225.093018 499.026886 227.105225 411.355713 235.076706 321.025787 237.090683 501.329712 238.09758 182.638397 240.112228 217.5625 240.117447 249.778397 241.085464 182.000595 252.116196 602.968689 253.086716 328.812714 254.094299 380.970398 255.100998 495.913391 255.111038 160.396805 255.125641 152.573395 256.108704 250.627197 265.083984 175.650299 266.097473 196.665405 267.101044 344.250305 267.127228 183.603195 267.139221 182.108505 268.108856 227.874496 284.102661 158.055695 343.132721 244.474792 347.127045 248.121002 360.134949 196.842804 361.139801 156.023499 362.144379 185.281403 362.151978 313.253204 373.142151 507.347412 374.176697 159.735703 375.178864 248.347107 402.171844 198.587494 403.176971 472.524597 404.173157 447.506989 404.180237 178.041702 404.187103 221.011093 405.188904 217.355804 508.188751 151.848801 520.184326 260.881805 523.210571 158.974792 534.23175 170.298706 536.204346 245.9702 550.228027 238.105698 554.25177 224.497604 566.256653 219.170502 END IONS BEGIN IONS TITLE=CCMSLIB00008851330 PEPMASS=278.103 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=IQAMDB NAME=N-hydroxyannomontine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=NC1=NC=CC(C2=NC=CC3=C2N(O)C4=CC=CC=C34)=N1 INCHI=InChI=1S/C15H11N5O/c16-15-18-8-6-11(19-15)13-14-10(5-7-17-13)9-3-1-2-4-12(9)20(14)21/h1-8,21H,(H2,16,18,19) INCHIAUX=CUDZAZQWOSIPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851330 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851330 SCANS=1 115.053932 1221.353027 128.049622 1030.036987 140.04921 2878.75708 140.058456 555.714478 141.056732 669.487915 152.049393 1462.13501 154.066025 510.906006 164.04982 1353.140015 166.052246 1148.040039 166.064224 573.638916 167.060471 3453.165039 167.069458 545.220886 168.068527 12500.870117 168.077164 2170.018066 179.060196 3252.12207 179.070038 545.139893 180.067749 544.184082 181.076355 704.113586 189.04422 698.500183 191.059601 1601.120972 192.068542 2067.883057 193.062637 1868.222046 193.075668 2731.179932 193.084152 733.781494 194.071548 5072.966797 194.080246 948.947021 205.062851 582.111084 206.070953 3803.373047 206.082382 1067.792969 207.077789 961.671875 217.063202 1387.000977 218.071259 7681.387207 218.080963 1269.454956 219.07666 664.64563 220.08696 2960.121094 233.08049 977.838074 245.082077 5461.305176 245.091263 1544.130981 259.085327 531.82782 260.092346 2882.449951 260.10434 526.066711 END IONS BEGIN IONS TITLE=CCMSLIB00008851331 PEPMASS=326.138 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=IQAMDB NAME=N-methylactinodaphnine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(C[C@]2([H])N(C)CCc3c2c4c5c(OCO5)c3)c4c1 INCHI=InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 INCHIAUX=MPWZJVCAMFAIGV-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851331 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851331 SCANS=1 139.054855 1286.012939 141.069824 1981.338989 151.054138 15038.589844 151.062576 1945.80603 152.062225 7656.76709 152.070465 1228.18396 153.070175 8392.335938 153.078644 1410.795044 154.078461 1918.884033 164.062286 1957.631958 165.070007 86111.632812 165.078613 10232.889648 166.077835 40710.289062 166.086594 5585.403809 166.104477 1441.552979 167.049866 761.236084 167.085602 8071.423828 167.093948 1317.140991 168.057251 3988.207031 168.093338 1631.156982 169.065048 1263.36499 175.054489 1113.784058 176.062103 60480.078125 176.07074 7715.416992 177.070053 174326.59375 177.078979 20200.050781 177.097763 6402.368164 178.077911 45532.320312 178.086868 7364.722168 178.108566 1564.890015 179.04924 3868.190918 179.085464 33241.148438 179.094513 5408.053223 179.113159 1080.182983 180.056946 2106.052979 180.092987 952.7901 181.065094 21893.029297 181.073792 2854.474121 181.100632 2218.427979 182.072998 3715.154053 188.060654 1157.777954 189.069794 33379.949219 189.078949 4781.030762 189.097778 1231.360962 190.077805 9654.791016 190.086716 1572.125 191.085556 12270.209961 191.095184 2166.050049 192.0578 1711.296997 192.088852 792.797913 193.065002 31227.380859 193.074356 5177.025879 193.098083 1148.250977 194.072845 277227.09375 194.081833 27815.320312 194.105011 11341.839844 195.080383 16673.689453 195.090439 2479.498047 196.05217 2026.83606 196.08812 9032.107422 196.097656 1204.321045 197.059631 2479.422119 200.061905 1363.369995 201.070114 6059.053223 201.079498 1152.051025 202.077744 2384.900879 204.057129 27855.429688 204.066879 4368.838867 204.08905 1200.598022 205.064911 218453.40625 205.074326 25030.900391 205.094986 8427.341797 206.072495 27747.800781 206.082428 4722.10498 206.101288 1025.137939 207.044907 1671.718994 207.080566 24403.859375 207.089645 4205.524902 207.105301 861.337219 207.114182 824.594116 208.052475 860.522888 208.088211 8226.344727 208.097824 1157.303955 209.059601 6364.103027 209.068665 944.811218 209.09584 3131.629883 210.067429 2461.379883 211.07515 1662.588989 217.065109 4932.588867 218.07222 5005.941895 219.080643 7376.633789 219.091125 1136.874023 220.088425 858.531128 221.05983 38157.199219 221.069412 5579.219238 221.09053 1821.853027 222.067688 154299.796875 222.078003 19745.029297 222.098709 6061.651855 223.075241 18691.279297 223.0849 2628.676025 224.082993 9178.869141 224.094269 1302.269043 225.055222 1606.97998 225.09021 1060.261963 232.052063 5878.969238 232.060028 1292.612061 233.059814 75126.492188 233.070267 10370.599609 234.067444 19903.759766 234.077698 3384.186035 234.092712 779.870605 235.075363 19783.410156 235.086075 3569.561035 236.083328 3548.766113 236.093582 778.630371 237.055923 2022.229004 237.090988 54250.289062 237.100632 8444.512695 237.12291 1956.329956 245.059738 1225.102051 246.067337 1097.291016 247.075577 7389.104004 247.086136 1256.520996 249.053558 1554.962036 249.058701 850.86499 250.062485 14073.94043 250.074188 2381.962891 251.070099 20244.990234 251.080597 3438.187012 251.102814 947.452515 252.042252 1422.258057 252.07843 16993.740234 252.088531 2707.163086 253.049301 1201.271973 261.05545 1600.741943 262.062988 1665.167969 263.070435 23557.769531 263.082031 4288.318848 264.078064 8305.830078 264.088318 1665.688965 265.086609 3713.590088 279.065674 8000.816895 279.075714 1111.814941 280.073547 3407.294922 END IONS BEGIN IONS TITLE=CCMSLIB00008851332 PEPMASS=358.202 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=IQAMDB NAME=N-methylanomurine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC=C(C[C@]2([H])N(C)CCC3=C2C=C(OC)C(OC)=C3OC)C=C1 INCHI=InChI=1S/C21H27NO4/c1-22-11-10-16-17(13-19(24-3)21(26-5)20(16)25-4)18(22)12-14-6-8-15(23-2)9-7-14/h6-9,13,18H,10-12H2,1-5H3/t18-/m0/s1 INCHIAUX=XMUMUSIKSFUJSM-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851332 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851332 SCANS=1 103.05471 96748.34375 105.070198 200373.296875 107.0494 37225.578125 115.054619 52582.53125 117.07032 36690.019531 120.057495 41783.089844 121.065582 1956837.0 121.091278 90763.976562 127.054565 57785.800781 129.070312 39859.921875 131.049637 37881.28125 133.065323 42652.128906 135.08107 119398.796875 144.057571 93859.820312 145.065369 160105.796875 148.05249 36439.140625 148.07634 40177.238281 159.080948 57321.390625 160.076324 53651.449219 161.060333 57575.699219 166.06311 68560.6875 173.060364 100995.296875 174.09198 78637.203125 175.075974 45423.089844 175.099686 38405.820312 176.071152 75180.90625 181.086594 56861.160156 188.083954 101676.101562 189.055389 38467.890625 190.086792 58745.808594 191.094666 55245.230469 194.073563 35326.550781 195.081039 49206.128906 206.118378 62663.691406 208.089157 36788.011719 209.09697 76367.382812 211.076141 46189.171875 221.096863 74412.601562 223.076202 44475.371094 225.09169 51479.199219 237.091812 75951.679688 238.099701 114699.601562 249.092117 46461.210938 250.099625 45931.339844 253.086899 47891.351562 253.123322 62323.839844 254.094757 47791.03125 265.123138 45142.929688 266.094666 49485.53125 269.118134 50923.199219 281.118469 155642.703125 297.113159 41057.75 END IONS BEGIN IONS TITLE=CCMSLIB00008851333 PEPMASS=282.149 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=IQAMDB NAME=N-methylasimilobine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(CCN(C)[C@@]2([H])Cc3c4cccc3)c2c4c1OC INCHI=InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1 INCHIAUX=AKXOIHNFHOEPHN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851333 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851333 SCANS=1 115.05365 439.103912 127.0532 600.17511 128.062119 1143.870972 140.060577 538.767822 141.069504 1020.026001 151.053101 477.154388 152.0616 3103.491943 152.069748 698.059814 153.069382 587.115112 155.048584 716.648499 163.05481 409.17569 164.062241 633.752686 165.069366 23418.880859 165.078262 3173.460938 165.097626 652.835693 166.075729 1337.94104 176.061981 708.368896 177.068573 668.675415 178.07695 9999.291016 178.086227 1257.307983 179.08461 14242.459961 179.093994 1882.150024 179.115265 513.212585 180.092453 1630.651001 181.063736 1085.949951 188.062836 426.756897 189.069397 39087.558594 189.078674 5917.334961 189.099609 1073.555054 190.077164 32056.140625 190.08609 4085.543945 190.098404 817.469177 190.108215 935.276978 191.085007 22393.359375 191.09462 3230.0979 191.108337 527.90332 191.117645 676.30542 192.090927 990.182007 192.094986 765.175293 193.063751 520.217102 200.061646 1848.884033 200.070648 401.350891 201.069977 4608.979004 201.080551 1025.947998 202.076706 1548.587036 203.085434 556.200623 205.06366 458.093506 205.101273 559.085205 207.079987 4088.513916 207.090866 684.317078 208.08847 3698.771973 208.098541 606.45282 217.064941 1532.404053 218.071381 1998.462036 219.07988 1416.501953 220.088409 836.989502 221.059402 486.864014 235.074738 406.699188 236.08165 857.639771 END IONS BEGIN IONS TITLE=CCMSLIB00008851334 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=IQAMDB NAME=N-methylcoclaurine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc([C@@H](N(C)CC2)Cc3ccc(O)cc3)c2cc1OC INCHI=InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1 INCHIAUX=BOKVLBSSPUTWLV-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851334 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851334 SCANS=1 102.046066 2398.60498 103.053711 17628.910156 103.061089 1891.598999 105.068901 2479.072021 107.048553 223041.5 107.055702 24733.390625 107.070389 7778.041992 115.053543 55940.28125 115.060738 6557.187012 115.076744 1862.887939 117.032883 2749.225098 117.069229 5707.612793 118.041023 1085.965942 118.0634 1165.333984 119.048416 5244.918945 121.027435 931.001892 121.064545 7839.000977 121.071815 914.752014 122.035622 3787.114014 127.053925 9729.514648 127.06147 1422.281982 128.061249 2670.145996 129.069839 1762.633057 130.041458 1366.592041 131.048386 9545.706055 131.05751 1322.244019 132.0569 3557.918945 132.080811 1385.166016 133.064606 1678.285034 135.079132 1223.707031 136.074341 1693.291992 137.058929 9243.811523 137.068375 969.211182 141.069077 3243.529053 143.048096 8759.666992 143.05658 1189.187988 144.056442 4202.27002 145.064194 2310.186035 147.042953 2468.695068 148.074448 1692.286011 149.059067 2134.0 149.082626 1371.092041 150.090454 932.230286 151.053864 1053.916992 152.06102 4350.583008 152.069946 922.969116 153.068924 7315.653809 153.078033 1068.23999 154.076736 3569.166016 155.084229 2463.919922 157.063934 3324.093994 160.05127 8747.643555 160.057983 1581.401001 160.075058 1753.204956 162.066162 916.00293 163.061646 1607.161011 164.060181 1178.407959 164.070496 953.406311 165.069046 27627.060547 165.078293 4558.554199 166.077026 10142.389648 166.085754 1130.079956 167.084427 2587.000977 168.056213 1612.246948 169.063965 1554.112061 176.060257 1281.76001 176.070068 905.965515 177.067429 953.222717 177.077789 1888.796021 178.077026 9304.642578 178.085663 2981.208984 179.085037 5964.893066 179.09314 1156.272949 181.063995 15384.410156 181.074188 2553.052979 182.071854 12058.419922 182.081055 1782.628052 189.06897 11638.929688 189.078278 2178.797119 190.076584 9651.049805 190.086044 1995.33606 191.084305 8711.981445 191.093719 1147.137939 193.063553 1843.223022 194.071411 30135.830078 194.080078 3725.091064 194.094955 907.171814 196.08667 1367.313965 197.058044 4423.182129 197.094528 1509.665039 200.061722 970.818176 201.068466 2075.218994 202.075043 1492.91394 205.063507 1385.650024 207.079163 3668.793945 208.086838 2136.910889 209.058075 1014.116028 209.095245 3162.374023 210.066406 2952.569092 211.074081 2506.926025 218.070694 2317.121094 219.080521 1399.166992 221.059433 1031.427002 223.073624 2713.113037 224.082169 974.396973 225.089554 1098.964966 237.088974 964.204773 239.068451 3043.511963 254.091843 1263.401001 END IONS BEGIN IONS TITLE=CCMSLIB00008851335 PEPMASS=392.222 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=IQAMDB NAME=N-methyldionchophylline A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c([C@H](N(C)[C@@H](C2)C)C)c2ccc1c3c(C)cc(OC)c4c3cccc4OC INCHI=InChI=1S/C25H29NO3/c1-14-12-21(29-6)24-18(8-7-9-20(24)28-5)22(14)19-11-10-17-13-15(2)26(4)16(3)23(17)25(19)27/h7-12,15-16,27H,13H2,1-6H3/t15-,16-/m1/s1 INCHIAUX=ZSYADESMHZOJRK-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851335 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851335 SCANS=1 105.069756 9790.348633 115.054245 14768.980469 116.062225 9416.321289 128.062057 16100.110352 129.070053 103563.796875 129.07782 12839.660156 131.085709 101439.296875 131.093491 12800.030273 141.070023 74224.070312 141.07814 8962.623047 144.056915 43430.800781 145.064957 19172.130859 157.06485 58931.261719 157.073532 8436.396484 158.072723 32078.060547 159.080521 221221.296875 159.088913 24841.390625 159.107071 8168.838867 160.075638 8994.592773 169.065033 18615.429688 171.080719 10423.900391 172.088394 22568.099609 173.06012 10802.700195 173.096054 14555.719727 186.0672 10520.919922 187.075485 164945.796875 187.084579 22259.490234 188.08313 31612.080078 201.090836 10538.0 202.098984 348039.40625 202.108185 36062.910156 202.131973 12107.230469 215.085541 13157.519531 228.09314 9638.623047 229.101028 14816.660156 231.080597 21364.169922 232.088562 25586.630859 233.096268 18237.859375 243.117081 12949.360352 244.088272 12992.990234 245.096191 46444.839844 246.103806 21337.580078 247.075272 14165.910156 247.111847 17052.029297 248.083115 15240.599609 249.090744 13604.030273 250.098923 11899.929688 253.101395 13723.099609 255.080536 12357.990234 255.116928 8324.47168 256.088074 25554.009766 257.095978 37299.519531 258.104004 22312.630859 259.075897 12093.339844 259.111786 37122.921875 260.083282 13553.480469 260.119507 22172.990234 261.090881 32733.980469 261.127594 16340.580078 262.098907 28385.970703 263.106598 21795.269531 264.114471 8208.191406 268.088379 21023.849609 269.096344 25836.589844 270.104126 29082.230469 271.075653 9096.894531 271.11203 64924.789062 271.122253 10109.370117 272.082947 12555.660156 272.119507 19182.240234 273.091248 40539.058594 273.127533 20634.429688 274.098877 42381.660156 274.135529 8115.687012 275.106689 43250.101562 275.143127 12943.75 276.114288 19654.25 277.085846 14696.290039 277.122437 26190.210938 278.093353 9505.948242 281.096252 10405.040039 282.104401 19216.689453 283.111633 36950.148438 284.083344 23453.400391 284.119324 16175.549805 285.091064 39300.230469 285.127319 38837.050781 286.098907 26259.960938 286.135101 12160.469727 287.10675 42983.480469 287.143127 16594.759766 288.114624 61799.820312 288.125336 10860.240234 289.085602 8429.743164 289.122406 51717.449219 289.134125 8216.483398 290.093689 23154.650391 290.130981 12196.30957 291.101379 26438.330078 291.138 12614.320312 292.109131 11450.879883 297.12735 21456.630859 298.098846 25231.660156 298.135376 13264.110352 299.10675 110850.398438 299.118286 15930.660156 299.143768 15524.620117 300.11441 44846.898438 301.086151 12368.459961 301.122253 31472.369141 302.093781 23541.070312 302.130524 23440.589844 303.101685 8608.680664 303.138092 56327.488281 304.109192 15424.580078 305.117096 51051.988281 305.129547 9914.412109 305.1539 10364.719727 306.124817 15202.75 307.132965 17487.839844 313.122284 47035.859375 313.134277 8579.332031 314.130157 42135.871094 315.137909 42213.378906 316.109467 36662.519531 317.117279 22123.740234 317.15387 16601.490234 319.133118 26194.910156 320.140472 16386.619141 320.163849 9257.818359 322.156769 17393.199219 329.153839 16501.199219 331.132965 98733.820312 331.144806 14382.410156 332.140106 8805.685547 332.164368 11016.419922 333.148926 20077.259766 333.171906 9137.570312 345.148651 10469.509766 346.156464 20423.519531 347.151733 8333.223633 348.195953 114011.203125 348.207855 17543.560547 360.196228 14056.629883 362.175049 13623.490234 376.190826 114845.5 376.204346 13491.040039 END IONS BEGIN IONS TITLE=CCMSLIB00008851336 PEPMASS=356.185 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=IQAMDB NAME=N-methylisocorypalmine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(OC)cc(CC[N@+]2(C)Cc3c(OC)c(OC)ccc3C[C@@]24[H])c4c1 INCHI=InChI=1S/C21H25NO4/c1-22-8-7-14-10-20(25-3)18(23)11-15(14)17(22)9-13-5-6-19(24-2)21(26-4)16(13)12-22/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/t17-,22-/m1/s1 INCHIAUX=SXSWKAREZLTMEN-VGOFRKELSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851336 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851336 SCANS=1 105.068268 651.206421 105.070793 713.601318 107.048759 958.177429 107.07341 632.125488 108.057396 728.12561 118.065544 2337.813965 120.079979 808.482971 121.028259 2177.11499 132.080338 679.640991 134.058914 1299.595947 135.044037 1264.802002 135.067703 880.408386 136.0522 1442.521973 146.059601 1465.935059 146.097336 614.760071 147.045273 1142.793945 147.067398 798.514893 148.07547 8355.767578 148.084656 931.064514 149.047256 1782.062988 149.08345 14871.759766 149.091995 2367.822021 149.108658 538.211182 150.06665 500.135101 151.075027 2044.100952 160.075714 867.631775 162.055023 807.227173 163.063004 8000.940918 163.072113 1514.741943 164.071091 3010.063965 164.077011 622.928589 165.070221 916.78363 165.090607 1287.840942 174.054672 2360.865967 174.063232 764.755127 174.089493 592.407227 175.063019 1896.800049 175.0784 507.736298 176.070297 2789.003906 177.041229 708.450623 177.078476 100308.101562 177.087387 16278.490234 177.109329 3745.323975 178.082092 1040.508057 190.085754 1849.338013 191.057449 21158.470703 191.067139 3353.788086 191.085464 975.224792 192.065887 15476.469727 192.076279 2526.133057 192.088547 594.781311 192.101746 48958.308594 192.111664 7684.288086 192.125916 2137.458008 192.134155 2271.173096 192.161789 721.662781 192.174973 722.56012 193.107849 570.906372 206.081329 15916.509766 206.090393 2448.967041 206.114868 642.016479 225.090973 702.472717 227.154022 621.033386 265.107758 527.164429 356.233582 634.076294 END IONS BEGIN IONS TITLE=CCMSLIB00008851337 PEPMASS=342.17 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=IQAMDB NAME=N-methyllauroteanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(C[C@]2([H])N(C)CCc3c2c4c(OC)c(OC)c3)c4c1 INCHI=InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 INCHIAUX=ZFLRVRLYWHNAEC-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851337 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851337 SCANS=1 165.070053 61104.410156 166.07753 12347.259766 167.085602 13106.179688 177.06987 18586.339844 178.077606 20625.060547 179.08551 37290.550781 181.065826 28971.960938 182.072678 33475.050781 189.069855 21007.109375 190.077469 17181.429688 191.085449 40175.429688 192.058243 11165.259766 193.064835 28086.970703 194.072617 89257.25 195.080109 19375.769531 197.097336 20908.830078 205.06488 62002.078125 206.072525 36850.769531 207.080414 67980.546875 208.08815 20383.359375 209.09613 31235.169922 210.067535 85988.8125 210.076813 10523.19043 211.075165 13540.089844 218.07251 10469.290039 219.080292 35093.871094 220.05159 14781.790039 220.087921 11820.120117 221.059631 50022.878906 222.067474 99392.101562 222.077499 11650.639648 223.07489 19181.890625 224.082947 19035.890625 225.091095 84064.40625 225.101212 10161.629883 233.059662 26803.089844 234.067719 15858.530273 235.075363 48607.878906 236.08284 24939.439453 237.091232 364229.1875 237.101044 24299.070312 237.126953 16822.900391 238.062408 47464.488281 238.095047 14313.730469 247.075027 15306.389648 249.054291 19213.150391 249.09111 10322.080078 250.062408 14949.75 253.085968 116580.203125 253.096451 14386.110352 263.07019 28854.060547 265.085907 130157.0 265.096375 15388.030273 266.057281 10737.370117 281.080719 84257.289062 281.091522 11536.570312 END IONS BEGIN IONS TITLE=CCMSLIB00008851338 PEPMASS=310.144 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=IQAMDB NAME=N-methylpachypodanthine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CO[C@@H]1[C@@]2([H])N(C)CCc3c2c(c4c1cccc4)c5c(OCO5)c3 INCHI=InChI=1S/C19H19NO3/c1-20-8-7-11-9-14-19(23-10-22-14)16-12-5-3-4-6-13(12)18(21-2)17(20)15(11)16/h3-6,9,17-18H,7-8,10H2,1-2H3/t17-,18-/m0/s1 INCHIAUX=NNJZWJGOKONPPQ-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851338 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851338 SCANS=1 152.063293 1491.777954 165.069351 2765.353027 166.073029 1032.223999 177.069763 2146.508057 178.07753 17546.109375 178.086487 2687.955078 179.084305 1744.016968 189.069962 10803.320312 189.079559 1489.262939 190.078079 4371.814941 191.085587 5254.879883 192.092514 1285.078003 201.069595 1473.349976 202.077499 1706.27002 204.080582 13188.620117 204.090912 1868.479004 205.064713 5784.646973 205.088303 7391.957031 205.097534 1423.953003 206.072067 11634.860352 206.082031 1371.703979 206.096436 1159.834961 217.06456 4973.433105 218.072052 2960.440918 218.096985 4743.654785 219.079941 1679.152954 219.103394 3751.927002 220.074402 1286.954956 220.084961 1126.944946 220.112061 7068.708008 220.122543 1261.027954 221.095352 2366.565918 232.075607 4409.708984 233.05986 1044.671997 233.083847 1497.909058 234.066528 3039.176025 234.091415 2083.13501 247.073776 1554.668945 248.070602 5070.86377 248.082062 2670.5 248.106674 1057.771973 261.078796 1924.517944 262.086029 2995.518066 263.093018 4139.220215 END IONS BEGIN IONS TITLE=CCMSLIB00008851339 PEPMASS=342.17 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=IQAMDB NAME=Norargemonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc([C@@H]2Cc3cc(OC)c(OC)cc3[C@H](C4)N2C)c4cc1OC INCHI=InChI=1S/C20H23NO4/c1-21-15-6-12-8-19(24-3)20(25-4)10-14(12)16(21)5-11-7-18(23-2)17(22)9-13(11)15/h7-10,15-16,22H,5-6H2,1-4H3/t15-,16-/m0/s1 INCHIAUX=ZQCGNPNWSMJDEF-HOTGVXAUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851339 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851339 SCANS=1 107.049042 35590.179688 137.059586 40015.480469 147.067703 67978.25 151.075256 79050.71875 160.075607 42247.859375 165.069656 109838.203125 166.077515 31282.25 175.062729 119456.703125 176.070374 43763.449219 177.069794 93325.53125 178.07756 84339.15625 179.085342 96482.773438 181.06456 46153.988281 182.072388 40458.609375 188.070328 50309.46875 189.069809 103465.5 189.077896 45359.269531 190.077042 57124.078125 190.08606 274716.8125 191.085403 79399.8125 193.06456 119279.898438 194.07251 134429.703125 195.080215 55431.960938 197.095993 32169.560547 204.0569 40209.429688 204.101807 137713.40625 205.064728 275397.8125 206.072372 93949.023438 207.080307 306077.40625 208.088013 102281.601562 209.095856 123082.703125 210.067322 67747.109375 218.072479 66505.390625 219.080353 160501.59375 220.088074 153277.296875 221.05954 211911.703125 221.095261 30506.740234 222.067368 152853.703125 223.075134 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7845.668945 250.062134 9533.803711 250.098816 41279.96875 250.109268 6343.970215 251.070404 33252.929688 251.082123 4969.413086 251.106857 96549.5625 251.117722 11653.719727 251.139572 4415.34082 252.078262 42380.640625 252.08844 6687.714844 252.111328 5933.59082 261.091309 11703.969727 262.062042 6708.629883 262.098877 4292.538086 263.070251 17869.650391 263.106873 7763.276855 264.078033 28372.890625 264.089142 4805.628906 265.085449 5436.950195 266.093689 5949.352051 267.101776 55054.46875 267.112122 8383.191406 277.085907 22089.980469 278.09375 15872.860352 279.065369 7307.01416 279.101807 40217.949219 279.113037 6448.473145 280.072876 9872.016602 295.09671 40396.25 295.108276 6379.040039 END IONS BEGIN IONS TITLE=CCMSLIB00008851343 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Norisocorydine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c([C@](NCC3)([H])Cc4c2c(O)c(OC)cc4)c3cc1OC INCHI=InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1 INCHIAUX=OHDQLTAYHMLRBA-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851343 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851343 SCANS=1 152.061844 6168.683105 153.070129 5111.036133 165.070023 49113.679688 165.079056 7178.673828 166.077789 12280.5 167.085693 4131.008789 176.061844 4776.871094 177.069855 11619.580078 178.077942 50163.03125 178.086945 7187.185059 179.08548 38076.859375 179.094528 5634.61377 180.093475 7262.838867 181.066025 8017.777832 182.07251 6930.723145 189.069992 40046.53125 189.078995 5980.416992 190.077698 35178.410156 190.087097 5894.793945 191.085724 51080.75 191.095032 6825.416016 192.057068 7618.098145 192.092514 4220.96582 193.064941 37347.289062 193.074036 5286.710938 194.072723 28752.580078 194.082184 4212.743164 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10297.5 264.078186 8221.827148 265.085663 20511.240234 265.094635 3884.909912 END IONS BEGIN IONS TITLE=CCMSLIB00008851344 PEPMASS=312.123 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=IQAMDB NAME=Norisodomesticine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(CCN[C@@]2([H])Cc3c4cc5c(OCO5)c3)c2c4c1OC INCHI=InChI=1S/C18H17NO4/c1-21-18-13(20)5-9-2-3-19-12-4-10-6-14-15(23-8-22-14)7-11(10)17(18)16(9)12/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1 INCHIAUX=GUVKEPNWVHYXGH-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851344 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851344 SCANS=1 127.054108 2108.528076 139.054398 4683.350098 141.069534 4183.811035 150.047058 3605.238037 151.054276 90383.023438 151.062668 11542.719727 152.061996 14303.740234 152.070648 1911.004028 153.069611 17233.460938 153.078293 2508.056885 164.062271 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251.080902 3322.193115 252.07785 16752.470703 252.088577 2906.13208 261.054657 14079.870117 261.065308 2531.029053 262.062805 4102.499023 263.070038 5929.217773 264.077728 12020.700195 264.087585 2320.431885 279.065277 4012.350098 280.073547 5627.404785 END IONS BEGIN IONS TITLE=CCMSLIB00008851345 PEPMASS=286.143 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=IQAMDB NAME=Norjuziphine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c([C@@](NCC2)([H])Cc3ccc(O)cc3)c2ccc1OC INCHI=InChI=1S/C17H19NO3/c1-21-15-7-4-12-8-9-18-14(16(12)17(15)20)10-11-2-5-13(19)6-3-11/h2-7,14,18-20H,8-10H2,1H3/t14-/m1/s1 INCHIAUX=BXWMZVREXWPYKF-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851345 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851345 SCANS=1 102.046577 5238.893066 103.054321 38365.699219 103.061172 4709.038086 104.061935 6353.682129 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177.069946 5311.88623 178.077942 12461.459961 178.086548 5360.633789 179.085556 12296.80957 181.064804 33227.070312 181.073975 5468.850098 182.072403 10372.780273 183.080429 16845.75 189.070023 43387.449219 189.079193 6264.641113 190.077866 27217.859375 191.085632 21704.039062 193.064743 6106.059082 194.072861 86730.40625 194.08255 10381.290039 197.059769 11085.459961 201.070251 6906.416992 202.077759 6410.854004 207.080536 17930.699219 208.088547 5341.316895 209.09639 8842.212891 210.067383 6527.006836 211.07579 12989.44043 218.072357 8247.061523 219.080444 5208.925781 221.059692 8501.313477 223.075882 9483.226562 225.091232 4570.88916 237.091202 4611.14502 239.070618 22318.599609 253.086029 4854.956055 END IONS BEGIN IONS TITLE=CCMSLIB00008851347 PEPMASS=326.139 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=IQAMDB NAME=Nornantenine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)c2c3c(CCN[C@@]3([H])Cc4c2cc5c(OCO5)c4)c1 INCHI=InChI=1S/C19H19NO4/c1-21-16-6-10-3-4-20-13-5-11-7-14-15(24-9-23-14)8-12(11)18(17(10)13)19(16)22-2/h6-8,13,20H,3-5,9H2,1-2H3/t13-/m0/s1 INCHIAUX=JWXKBCGJLCEZTJ-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851347 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851347 SCANS=1 151.054031 3443.644043 152.062012 5552.450195 153.069489 6318.123047 163.053391 2251.373047 164.061813 2532.62793 165.06955 97134.953125 165.07843 11031.839844 166.076767 3849.325928 167.085388 8572.977539 172.051483 2404.547119 176.062027 16799.029297 177.069519 70412.703125 177.07843 10030.889648 178.077271 16898.419922 178.0867 2497.745117 179.085129 23777.859375 179.093872 3293.197021 180.092789 3221.48291 181.063919 5412.457031 189.069702 28513.070312 189.079041 4012.103027 190.077164 15970.129883 190.086533 2426.149902 191.085083 18326.130859 191.094315 2797.678955 192.057159 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2292.998047 248.083038 3271.778076 249.054138 14971.620117 249.064636 2059.822998 249.091019 3895.137939 251.069946 38631.339844 251.080765 5715.800781 261.054443 21275.339844 261.065918 3421.285889 262.061584 4300.585938 263.069885 42697.371094 263.08136 6257.653809 264.076111 2597.645996 265.049469 5484.341797 265.085876 4684.11377 277.085175 6147.161133 278.093597 12218.349609 279.065094 41266.609375 279.076813 6415.451172 279.098663 2093.950928 293.08078 2453.99707 END IONS BEGIN IONS TITLE=CCMSLIB00008851348 PEPMASS=298.144 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=IQAMDB NAME=Nornuciferidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=C(C2=C3[C@@H]([C@H](C4=CC=CC=C42)O)NCCC3=C1)OC INCHI=InChI=1S/C18H19NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-6,9,16-17,19-20H,7-8H2,1-2H3/t16-,17-/m0/s1 INCHIAUX=KFMXRGXNQZECTP-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851348 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851348 SCANS=1 152.061661 514.867188 165.069931 524.803894 176.062027 626.95697 177.069885 920.0625 178.077438 2138.529053 179.085541 1290.83606 189.069473 913.124695 191.084793 521.303101 205.064072 2156.811035 205.068146 882.691895 233.060272 767.657776 234.067307 407.6185 END IONS BEGIN IONS TITLE=CCMSLIB00008851349 PEPMASS=282.149 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=IQAMDB NAME=Nornuciferine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]12C3=C(C(C=CC=C4)=C4C2)C(OC)=C(OC)C=C3CCN1 INCHI=InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m0/s1 INCHIAUX=QQKAHDMMPBQDAC-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi 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1016.039978 215.096024 265.819611 216.090897 101.1838 217.06456 2217.009033 217.072617 609.469727 217.087051 122.1875 217.098709 228.910004 218.073044 3353.318115 218.084396 486.111206 218.093552 120.524803 218.100922 128.7202 218.106384 139.082794 218.110336 107.280502 219.080627 2986.925049 219.089828 723.388123 219.100555 182.293503 219.104675 106.5625 219.110138 153.636505 219.116638 137.002701 220.051392 253.219299 220.088837 339.279388 221.059387 1783.764038 221.070511 284.747406 221.09549 1482.006958 221.105545 261.086792 221.109802 213.528702 222.068634 101.145401 222.106979 117.866997 223.061005 106.104202 223.071594 101.085999 227.083359 113.458298 231.080276 1556.775024 231.0905 344.408112 232.088837 238.740005 233.059433 311.504395 233.097061 1206.616943 233.108429 227.765396 234.067963 594.661377 234.077164 111.519203 234.093597 151.235596 234.10379 526.878113 235.075516 5152.567871 235.097061 194.755707 235.104538 237.560699 235.111786 199.701004 247.072327 147.344498 249.090363 808.411194 249.100845 228.157501 END IONS BEGIN IONS TITLE=CCMSLIB00008851350 PEPMASS=326.139 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=IQAMDB NAME=Noroliverine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CO[C@@H]1[C@@]2([H])NCCc3c2c(c4c1cc(OC)cc4)c5c(OCO5)c3 INCHI=InChI=1S/C19H19NO4/c1-21-11-3-4-12-13(8-11)18(22-2)17-15-10(5-6-20-17)7-14-19(16(12)15)24-9-23-14/h3-4,7-8,17-18,20H,5-6,9H2,1-2H3/t17-,18-/m0/s1 INCHIAUX=FYUJUDUQDIRMAJ-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851350 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851350 SCANS=1 152.062668 2518.758057 165.070084 22228.460938 165.078659 3488.49292 166.077896 5787.673828 167.085434 2250.404053 176.062393 8752.066406 177.07016 7631.249023 178.077911 15045.889648 178.086288 2579.865967 179.086105 7093.081055 189.070053 6089.35498 190.078018 2755.898926 191.072739 2388.862061 191.085526 4153.632812 192.081146 26953.369141 192.090836 4322.576172 193.065125 26819.539062 193.074127 4152.562988 193.088867 85548.390625 193.098206 13478.379883 194.072952 10465.0 194.095734 4786.004883 195.080811 4718.288086 204.057297 9762.536133 204.081192 10127.490234 205.064941 14404.379883 205.074188 2092.989014 205.089355 6480.706055 206.059982 4610.746094 206.072479 6093.601074 206.096542 3407.966064 207.068329 2667.998047 207.080353 9386.269531 208.076202 6022.245117 208.088516 19384.240234 208.097916 2843.291992 209.096466 4544.564941 218.07222 2695.685059 219.080826 10205.339844 220.076004 24145.880859 220.087509 9613.023438 221.059982 31208.519531 221.070541 4614.875977 221.083954 38504.148438 221.094528 10908.230469 222.067184 3069.116943 222.09166 16464.210938 222.102753 3270.923096 223.075317 4867.931152 223.099518 6014.270996 232.052399 4539.771973 233.060242 4974.559082 234.055344 3973.986084 234.067596 3154.353027 234.092316 4179.547852 235.075638 12982.44043 235.099396 3759.534912 236.070801 11672.830078 236.083237 24099.220703 236.093124 3461.48291 236.107224 14807.389648 236.118195 3335.49292 247.075531 6925.23584 248.07074 4859.446777 248.08345 3248.979004 249.054855 6067.354004 249.078552 18093.179688 249.089874 3504.574951 250.086319 22422.429688 250.097916 3691.85791 251.07045 2485.327881 251.094223 35475.050781 251.104874 6982.620117 263.070923 3633.327881 264.064972 1928.225952 264.077942 3343.36499 264.10321 2455.37793 277.085724 1950.654053 278.080231 2138.427979 279.089111 6561.833008 293.080322 1864.801025 END IONS BEGIN IONS TITLE=CCMSLIB00008851351 PEPMASS=372.18 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=IQAMDB NAME=Norpurpureine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]12C3=C(C(C=C(OC)C(OC)=C4)=C4C2)C(OC)=C(OC)C(OC)=C3CCN1 INCHI=InChI=1S/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3/t14-/m0/s1 INCHIAUX=MXTWKFQBYULPCY-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851351 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851351 SCANS=1 165.068695 699.341919 167.084305 460.254486 178.078094 501.740509 179.084549 512.358215 181.064423 331.283295 181.100891 301.622406 183.080521 464.264099 189.069717 601.643005 190.077179 589.313599 191.086929 1226.176025 193.06636 343.967102 194.072876 1415.782959 195.080429 1254.472046 196.087723 695.798523 202.075577 534.567993 203.085175 501.293396 205.06398 630.299194 206.072006 559.096985 207.08046 1843.113037 207.090775 335.746094 208.087891 1282.348022 209.05925 574.113098 209.095337 528.211487 211.074448 1748.392944 211.083405 386.009399 218.071014 495.696198 219.079834 1710.515991 219.089264 340.057098 220.088501 1862.937012 221.059769 665.786377 221.096527 981.876282 222.06749 1380.984009 222.103287 481.383514 223.076218 1061.446045 223.110916 614.228821 224.082916 965.367188 225.091385 504.687592 226.097885 791.226013 232.086273 446.728912 233.058578 454.534607 233.096069 856.130615 234.067398 1355.703979 234.077835 369.094299 235.075226 2558.487061 235.086365 379.411591 236.082108 2792.333984 236.093857 549.012329 237.054306 361.381714 237.091675 1485.349976 238.062271 532.806213 238.09938 1275.630005 238.109848 369.643097 239.069382 1091.733032 239.107391 1018.630981 239.115402 324.840088 247.074509 843.124573 248.082397 1365.427002 249.054276 819.84613 249.090408 1619.790039 249.101761 338.989014 250.061844 804.439209 250.098251 2783.918945 250.107574 773.077026 251.069748 2740.074951 251.079895 578.945801 251.106476 2526.080078 251.117126 515.085693 252.078171 512.376709 253.086349 586.043823 253.121613 522.052002 254.093781 4062.660889 254.104248 681.18457 261.057465 328.945404 263.068756 888.489685 264.076752 1386.928955 264.086792 378.982513 265.085815 2176.333984 265.096863 400.542511 266.093689 3225.471924 266.103821 651.196716 267.065369 568.813599 267.101654 1297.353027 267.110931 450.462585 269.116913 1531.526001 277.04895 378.028992 277.086853 1369.240967 278.055939 303.394897 278.093292 983.571716 278.104004 336.906311 279.063782 808.861694 279.101501 1842.224976 281.080383 550.401001 281.116211 589.846924 281.122986 361.916992 282.088562 700.543701 293.080872 1839.875 293.094269 386.420197 293.115814 302.765411 294.08844 606.455078 294.09491 386.456085 294.13089 325.892487 295.095245 1444.796021 295.105927 468.860809 309.111023 1289.041992 309.121735 317.837311 325.103668 363.776093 END IONS BEGIN IONS TITLE=CCMSLIB00008851352 PEPMASS=194.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Northalifoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(C(NCC2)=O)c2cc1OC INCHI=InChI=1S/C10H11NO3/c1-14-9-4-6-2-3-11-10(13)7(6)5-8(9)12/h4-5,12H,2-3H2,1H3,(H,11,13) INCHIAUX=HSLDNQNDHKZKNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851352 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851352 SCANS=1 103.051773 1312.667969 104.047234 19756.25 105.033516 11288.360352 106.041801 7725.812988 106.058716 2068.695068 107.04686 39833.75 107.140312 1516.301025 108.054344 4592.196777 109.027061 1066.171997 116.046989 5914.800781 117.032257 4231.617188 118.039757 2109.468018 119.046303 2692.77002 121.026543 3260.058105 122.054504 11222.679688 132.041138 11785.450195 133.049286 18933.550781 134.040237 8550.678711 135.04129 1394.071045 136.048279 2534.493896 144.040894 3482.093994 149.05632 2395.241943 150.05101 3457.211914 161.043579 25652.75 162.044235 5118.792969 165.051712 9411.219727 176.06662 19089.75 177.051102 2475.157959 179.053329 18528.089844 194.076126 3023.749023 END IONS BEGIN IONS TITLE=CCMSLIB00008851353 PEPMASS=595.28 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=IQAMDB NAME=2-northalmine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]1(Cc2ccc(OC)c3c2)NCCc4c1cc(c(OC)c4)oc5c(O)c(OC)cc6c5CCN[C@@]6([H])Cc7ccc(O3)cc7 INCHI=InChI=1S/C35H36N2O6/c1-39-29-9-6-21-15-27-25-18-32(30(40-2)17-22(25)10-12-36-27)43-35-24-11-13-37-28(26(24)19-33(41-3)34(35)38)14-20-4-7-23(8-5-20)42-31(29)16-21/h4-9,16-19,27-28,36-38H,10-15H2,1-3H3/t27-,28-/m0/s1 INCHIAUX=NUYUWVFSDYBTJL-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851353 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851353 SCANS=1 123.080208 172.692307 145.062607 271.941193 146.096985 200.302399 149.085464 124.0 151.073822 169.408295 159.079285 229.020798 162.092728 163.399994 164.069885 324.781311 174.09288 211.163498 175.097305 132.7202 176.069443 133.284103 176.104599 133.035706 177.079239 187.280197 190.084961 557.680176 191.091995 501.703888 192.102432 323.181885 213.094284 225.818207 215.082123 225.0 220.085724 264.360291 220.13089 203.022705 223.069885 129.0 227.072495 104.083298 227.107117 729.045288 236.045853 144.0625 236.054123 103.556801 239.071365 140.0 239.105988 389.338104 239.11731 111.375 240.074493 234.164505 253.108063 113.0662 255.102188 151.225006 264.077423 214.6875 266.119354 298.112488 268.132111 172.205002 278.091278 269.014709 283.12262 193.024994 284.120026 100.240402 291.099792 113.892899 295.11972 186.225006 296.123383 150.899994 297.110962 180.361099 297.133179 446.903198 297.144989 186.540207 298.14447 488.827789 298.158325 123.388199 312.088654 108.240402 320.101929 408.26651 322.140594 114.5 327.140747 120.240402 339.07962 112.321404 339.086945 151.166702 339.12973 140.875 339.170319 190.307693 339.183075 108.449997 345.114319 116.449997 353.149078 607.860474 353.160858 147.157196 354.139374 237.409897 357.104248 171.083298 357.149475 143.875 361.107056 317.107788 368.143219 168.183807 383.126129 112.166702 386.176361 292.612488 386.182465 152.520798 390.169342 128.5 392.113739 368.976288 411.154541 114.083298 412.174133 185.050003 415.154724 290.976288 427.193024 164.125 430.196411 116.281303 435.161835 306.765594 439.152893 222.113602 445.178314 168.657593 461.176758 126.083298 461.183716 330.75 472.181366 198.166702 475.151703 197.113602 484.161896 155.035706 489.171448 133.25 503.186615 315.416687 518.18988 115.166702 519.133484 144.125 520.181519 137.25 520.220581 159.0 522.176819 127.125 524.211182 238.375 526.186218 132.840897 526.204407 166.360306 534.189453 186.480301 535.213989 124.556801 538.220581 139.361099 548.206116 221.270401 549.192505 122.25 549.221802 116.25 550.222412 217.0 552.246887 135.307693 553.245972 278.348389 553.263611 122.694397 578.260193 161.796097 595.277405 315.401703 595.293701 104.361099 END IONS BEGIN IONS TITLE=CCMSLIB00008851354 PEPMASS=282.113 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=IQAMDB NAME=Norushinsunine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O[C@H](C1=CC=CC=C12)[C@@H]3NCCC4=CC5=C(OCO5)C2=C34 INCHI=InChI=1S/C17H15NO3/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/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16-/m1/s1 INCHIAUX=CKIYSMRPIBQTHQ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851354 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851354 SCANS=1 128.061127 481.786804 150.047028 253.026306 151.054504 613.682617 152.06189 1489.194946 153.070099 537.223328 165.070084 2559.690918 165.078705 386.030792 176.061813 1034.682983 176.070999 276.814087 177.068924 1118.954956 178.077377 6135.814941 178.08699 978.373413 179.085281 1805.21106 179.095551 339.822815 180.08136 283.075012 189.070206 1156.515991 190.064423 273.511505 191.072617 436.892212 192.080063 263.898987 204.080933 1770.469971 205.06427 396.689789 205.087997 1506.189941 205.098419 260.980194 206.095276 1118.05603 206.099487 922.522705 206.106674 281.969513 217.086716 307.102386 220.075775 352.066711 234.091248 519.775696 248.067154 404.247192 248.070969 463.292511 END IONS BEGIN IONS TITLE=CCMSLIB00008851355 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Noscapine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OCO2)c2cc3c1[C@@]([C@H]4OC(c5c4ccc(OC)c5OC)=O)([H])N(C)CC3 INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851355 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851355 SCANS=1 103.054054 3952.531006 119.04924 4275.763184 121.065056 14245.75 147.067642 7797.542969 148.0755 5867.217773 165.054794 6844.554199 165.06958 6179.915039 174.054718 4919.040039 175.062912 5276.163086 176.070404 5665.192871 177.054779 8143.461914 177.069321 3801.261963 177.07869 4081.821045 178.077621 5745.800781 179.070435 8733.494141 181.065033 7222.810059 188.04718 5876.155762 189.054092 3552.895996 189.069626 5227.828125 191.057724 15074.200195 191.069397 5389.763184 193.0495 5784.095215 193.064957 4546.310059 194.072647 5688.001953 195.080551 5118.316895 203.057831 8321.631836 204.06575 14581.650391 205.073151 194884.703125 205.082947 19202.410156 205.10672 6533.964844 206.072357 6474.644043 206.08139 47530.191406 206.090973 7123.312988 207.080917 4120.518066 209.060272 10353.629883 218.073013 5772.562988 218.081497 10174.900391 219.080566 4296.128906 219.089172 4202.418945 220.051804 6103.910156 220.097076 150348.40625 220.107178 17141.039062 220.128418 6256.208008 221.05986 13857.910156 222.06781 9086.34082 223.075287 9477.87793 224.083618 7422.815918 232.052139 6252.874023 233.059906 14892.169922 234.06781 17403.310547 235.038727 3738.447998 235.075531 12605.019531 236.046921 5033.553223 236.083725 4019.121094 237.054672 23927.490234 237.065262 3984.931885 237.091583 4297.676758 239.070908 6055.774902 244.051697 3659.768066 245.059555 3854.51709 246.067581 6939.582031 247.075653 7702.500977 248.046829 5462.09082 248.083878 4499.795898 249.055008 22812.050781 249.091171 4011.741943 250.062714 11203.730469 251.070404 20289.75 252.078094 13446.459961 253.087601 5159.978027 261.055023 13134.349609 262.062988 20763.800781 263.07016 19932.009766 264.042236 4685.023926 264.078247 13960.370117 265.04953 40203.859375 265.060577 6077.990234 265.086182 9533.563477 266.057068 4601.771973 267.065765 12214.75 274.063141 5440.631836 275.070343 8184.612793 276.078125 3769.976074 277.049774 16912.150391 277.065094 4218.74707 277.086426 5314.648926 278.05777 8631.094727 279.065338 23150.210938 279.077026 3804.311035 280.073303 45901.121094 280.084229 7391.40918 281.081055 13851.69043 289.049591 15302.530273 290.057495 6195.124023 291.065491 14835.599609 292.073242 8674.929688 293.044739 9178.161133 293.081268 11377.110352 294.051392 3591.195068 294.088287 4047.188965 295.06015 25647.470703 295.071228 4869.771973 295.096802 15752.330078 297.075775 4087.601074 302.057983 3837.077881 305.045044 6227.249023 305.080841 7410.15918 306.052826 10914.419922 307.060425 30474.5 308.067932 7683.578125 309.075958 14481.230469 310.083832 11858.030273 319.059814 8328.116211 321.075867 6972.319824 322.083588 7138.848145 323.054382 8206.033203 323.091644 11003.389648 325.105865 5114.133789 335.055115 4677.003906 337.070618 10020.330078 338.078674 5096.474121 338.104431 5022.015137 351.073944 4064.861084 366.096985 6031.0 END IONS BEGIN IONS TITLE=CCMSLIB00008851356 PEPMASS=296.164 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=IQAMDB NAME=Nuciferine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN([C@]1([H])Cc2c3cccc2)CCc4c1c3c(OC)c(OC)c4 INCHI=InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1 INCHIAUX=ORJVQPIHKOARKV-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851356 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851356 SCANS=1 128.062134 35270.328125 152.062073 46353.640625 165.069977 282656.09375 165.07872 32459.970703 176.06221 43667.46875 177.070068 111641.703125 178.077988 1035380.0 178.096924 43185.121094 178.109192 43570.390625 179.085831 1099877.0 179.104584 58837.230469 179.11705 48715.269531 189.070084 803251.375 189.07933 50979.570312 189.10199 32898.96875 190.077805 449117.09375 190.087234 44724.371094 191.085846 1167270.0 191.105453 48440.621094 191.118088 53227.609375 192.092697 50082.480469 193.064743 102905.101562 193.101257 127777.101562 195.08046 36025.429688 201.070007 112653.398438 202.077866 419886.59375 202.086777 42214.820312 203.085693 458066.0 203.094971 42177.101562 204.093323 45595.171875 205.064819 162387.0 205.100906 53943.539062 206.072662 41836.148438 207.080704 483947.8125 207.089828 44846.390625 215.085831 36602.441406 217.065002 163873.0 218.072708 174963.703125 219.080551 293791.59375 219.090363 32516.810547 220.087769 34767.171875 221.059921 117008.398438 221.096146 113076.203125 231.080551 76688.359375 233.060104 32128.25 233.096146 87989.953125 234.103973 55080.570312 235.0755 411249.59375 235.084702 39116.410156 249.091095 62033.921875 END IONS BEGIN IONS TITLE=CCMSLIB00008851357 PEPMASS=380.113 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=IQAMDB NAME=O-acetylatheroline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(c1ncc2)c3cc(OC(C)=O)c(OC)cc3c4c1c2cc(OC)c4OC INCHI=InChI=1S/C21H17NO6/c1-10(23)28-15-9-13-12(8-14(15)25-2)18-17-11(5-6-22-19(17)20(13)24)7-16(26-3)21(18)27-4/h5-9H,1-4H3 INCHIAUX=AFJZQEZDVOCYIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851357 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851357 SCANS=1 178.065475 12717.019531 179.07309 9695.393555 180.080627 8406.084961 190.065308 16467.679688 191.07312 10916.280273 195.068405 9331.289062 196.07692 149898.703125 206.060303 91624.609375 206.070038 10271.950195 207.069214 52812.421875 208.075928 55144.851562 209.047485 9181.09668 218.060013 19648.939453 219.068192 25541.160156 220.075882 15201.549805 222.055359 42673.328125 223.063019 107729.203125 223.072937 12966.040039 224.070892 236732.0 224.080627 22939.740234 224.105667 9592.072266 234.055283 185930.59375 234.065048 19163.220703 235.06311 259941.0 235.072739 24356.210938 235.098602 10873.349609 236.070908 214302.59375 236.080444 21034.699219 236.106232 8954.845703 237.042206 23747.289062 246.054977 13874.160156 247.062683 16513.609375 248.070816 26697.75 249.080338 16884.119141 250.049866 31520.089844 251.058121 287078.0 251.068085 24845.960938 251.094971 13152.740234 252.066162 743492.125 252.102905 35134.859375 253.068985 19444.470703 262.050232 107640.5 262.060791 13393.759766 263.059265 92637.828125 264.065918 281904.40625 264.075897 22888.470703 264.103668 12673.910156 265.07254 24188.429688 266.081696 18434.699219 276.065826 36349.449219 277.073486 39086.160156 278.044739 13467.740234 278.081268 23852.919922 279.05304 350328.0 279.064148 23025.789062 279.09137 16336.240234 280.061157 1011040.0 280.099609 50337.351562 281.06424 23378.919922 290.045166 63135.859375 290.056671 9176.393555 291.052948 79431.773438 291.063751 10916.980469 292.06134 1900576.0 292.100891 97561.257812 293.064667 50164.460938 293.076965 9234.820312 294.076569 334498.59375 294.087524 25859.929688 294.116333 17160.730469 295.081512 11639.269531 304.060516 18535.429688 305.068512 19634.650391 306.077393 264099.1875 306.11676 10993.429688 307.049347 115181.601562 307.079193 9646.398438 308.055817 441937.0 308.078949 19176.089844 308.096222 21591.630859 309.058777 11527.679688 322.07135 241902.5 322.082153 23410.150391 322.112793 11163.75 323.078918 49007.351562 323.091034 8203.932617 338.102722 12271.820312 END IONS BEGIN IONS TITLE=CCMSLIB00008851358 PEPMASS=314.138 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=IQAMDB NAME=3-O-acetylvittatine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]1([N@@]2CC[C@]1(c3c(C2)cc4c(OCO4)c3)C=C5)C[C@@H]5OC(C)=O INCHI=InChI=1S/C18H19NO4/c1-11(20)23-13-2-3-18-4-5-19(17(18)7-13)9-12-6-15-16(8-14(12)18)22-10-21-15/h2-3,6,8,13,17H,4-5,7,9-10H2,1H3/t13-,17+,18+/m1/s1 INCHIAUX=YEIGSYFTXGPBIB-BVGQSLNGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851358 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851358 SCANS=1 151.05249 6106.401855 152.060242 11029.19043 166.065765 5132.995117 167.073181 20245.720703 168.079071 18302.720703 178.075684 11809.709961 179.083679 10090.530273 180.079102 8675.776367 196.075241 5965.663086 196.098526 14789.200195 207.077362 7896.546875 208.074081 5655.255859 209.081635 11274.709961 224.10434 9316.900391 END IONS BEGIN IONS TITLE=CCMSLIB00008851359 PEPMASS=282.112 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=IQAMDB NAME=Obovanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c2c(CC3NCCc4c3c2c5c(OCO5)c4)ccc1 INCHI=InChI=1S/C17H15NO3/c19-12-3-1-2-9-6-11-14-10(4-5-18-11)7-13-17(21-8-20-13)16(14)15(9)12/h1-3,7,11,18-19H,4-6,8H2 INCHIAUX=JBFZNWJDRCJITD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851359 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851359 SCANS=1 115.054848 6335.226074 127.054489 4946.823242 128.062531 4094.302979 129.070755 1551.052979 139.054993 5679.621094 140.06282 2874.616943 141.070724 9226.832031 144.057922 2879.666016 150.047195 3873.538086 151.055191 34796.710938 151.063385 5936.707031 152.06308 79394.046875 152.07164 11390.379883 152.088989 2937.010986 153.071014 33996.480469 153.079163 5013.337891 155.049774 2379.525879 163.055222 16260.629883 163.063843 2396.349121 164.062973 46198.230469 164.071686 7430.507812 164.092636 1668.541016 165.070908 139887.5 165.079819 12766.019531 165.100372 4123.893066 166.087509 3481.423096 168.05777 7240.254883 169.066345 1952.572998 175.054626 2269.230957 176.063309 65180.929688 176.072113 8951.712891 176.091187 2802.039062 177.070984 73577.046875 177.080109 10349.719727 177.098587 2923.73291 178.079071 747780.5 178.097839 40701.289062 178.110092 35014.539062 179.086746 230966.703125 179.095261 23581.509766 179.114777 10845.870117 180.057129 1555.911011 181.065842 42477.589844 181.074936 6546.255859 181.099335 2618.383057 187.05545 6166.702148 188.063293 19650.970703 188.073349 3016.062012 189.071136 411204.8125 189.080017 32361.089844 189.103058 23263.419922 190.088303 8707.824219 191.086609 34875.738281 192.057953 38297.628906 192.06723 6815.777832 194.073883 29966.660156 194.083023 4395.991211 200.063416 8183.667969 201.071396 12607.339844 201.080963 1955.777954 202.078827 9795.700195 202.08757 1539.667969 205.066116 77521.46875 205.075592 10918.900391 205.096008 3489.493896 206.073868 38758.679688 206.082687 6026.164062 206.102692 1854.817993 207.081741 122470.796875 207.091461 14907.530273 207.112564 5049.222168 217.066284 14977.400391 217.075165 2410.985107 218.074234 19024.109375 218.084305 2671.024902 219.081512 9299.501953 219.091507 1670.340942 220.053223 2628.917969 221.061081 5018.498047 231.082016 2756.125 233.060226 1597.384033 234.068909 5760.294922 235.077087 3912.093018 237.055954 4807.746094 247.077087 15957.129883 247.087753 2671.13208 263.071716 3280.906982 END IONS BEGIN IONS TITLE=CCMSLIB00008851360 PEPMASS=326.139 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=IQAMDB NAME=Oliveridine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc([C@@H]([C@@]2([H])N(CCc3c2c4c5c(OCO5)c3)C)O)c4cc1 INCHI=InChI=1S/C19H19NO4/c1-20-6-5-10-7-14-19(24-9-23-14)16-12-4-3-11(22-2)8-13(12)18(21)17(20)15(10)16/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18-/m0/s1 INCHIAUX=HKTOYUUCGONYEC-ROUUACIJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851360 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851360 SCANS=1 145.064911 10997.669922 152.061966 21313.779297 153.069946 16677.849609 164.062042 12201.110352 165.069855 197367.40625 165.078598 23306.449219 166.077682 208784.0 166.086136 24327.789062 176.062103 107299.101562 176.070923 14058.169922 177.069778 100504.898438 177.078735 13260.320312 178.077682 154021.203125 178.086868 18831.089844 179.085297 35218.511719 181.064621 40201.570312 189.069916 42825.21875 190.077637 21162.029297 191.072968 21566.039062 191.085358 22405.339844 192.056732 10062.459961 192.080734 57246.710938 193.064636 50126.941406 194.072647 478315.5 194.081528 37918.371094 194.103287 29318.470703 195.079895 30577.070312 196.088043 20340.650391 201.069656 10886.240234 204.056931 92144.65625 204.066513 11906.980469 204.080765 40921.050781 205.064774 78304.546875 205.073959 10679.80957 205.088394 17819.720703 206.072525 66484.546875 206.09639 114856.101562 206.105865 18418.720703 207.067749 10044.629883 207.080566 31052.5 207.104294 223617.703125 207.113693 27387.609375 208.087753 24200.199219 208.111649 15886.5 209.059464 22608.630859 209.096008 164631.59375 209.105667 20783.519531 218.096313 32308.519531 219.067795 26341.470703 219.080124 50907.609375 219.104126 18796.259766 220.075653 148561.90625 220.085449 21609.679688 220.111496 16628.210938 221.059555 48127.410156 221.083298 39026.738281 221.094391 12392.0 222.067581 204752.5 222.077591 24440.699219 222.091354 42906.828125 222.10144 14678.230469 223.075043 23446.210938 224.08284 27863.800781 232.051788 48502.78125 233.059479 12629.839844 233.083237 11247.459961 234.067642 27739.390625 234.091431 160057.90625 234.101501 22460.230469 235.062775 23169.400391 235.074921 21097.830078 235.099152 152225.703125 235.109589 18467.080078 236.106995 106320.796875 236.117096 14528.360352 237.054565 14970.219727 237.090988 177265.90625 237.100723 22569.949219 237.11467 28822.839844 237.125504 10209.55957 246.091171 10321.370117 247.075272 33340.949219 247.099396 10230.379883 248.070831 26742.509766 248.107071 25527.789062 249.078354 47859.089844 249.090088 11832.709961 249.114746 19000.359375 250.062424 27541.039062 250.086243 152477.0 250.096603 21948.919922 250.122726 40570.660156 251.06987 11610.089844 252.078308 16328.950195 262.086182 86596.539062 262.096863 12855.849609 263.094055 70709.59375 263.105042 11438.19043 264.101959 217638.796875 264.112427 26349.720703 265.08606 23930.660156 265.109741 186442.296875 265.120178 25371.789062 276.102112 10827.349609 278.080963 50882.378906 278.117737 11817.269531 291.088867 24551.75 292.096527 31677.880859 293.104614 81278.890625 293.116699 12483.849609 END IONS BEGIN IONS TITLE=CCMSLIB00008851361 PEPMASS=342.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Oliveridine N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc([C@@H]([C@@]2([H])[N+](CCc3c2c4c5c(OCO5)c3)([O-])C)O)c4cc1 INCHI=InChI=1S/C19H19NO5/c1-20(22)6-5-10-7-14-19(25-9-24-14)16-12-4-3-11(23-2)8-13(12)18(21)17(20)15(10)16/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18-,20?/m0/s1 INCHIAUX=LMHXWMJTLONGGL-IJXZTRCJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851361 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851361 SCANS=1 152.062241 26831.240234 165.070251 95410.703125 166.077866 103015.203125 176.062134 42078.410156 177.070099 55412.210938 178.077957 87794.59375 179.085632 21990.519531 181.065018 47522.410156 189.070114 21953.390625 193.064896 21067.259766 194.072968 276816.3125 194.081909 22409.589844 195.080154 26694.660156 196.088409 21371.609375 204.057236 49770.140625 205.065109 43617.609375 206.072678 42436.75 209.05983 27532.900391 209.096313 139152.5 211.075577 55524.648438 219.080444 36431.339844 221.059967 28270.75 222.067871 129558.296875 223.075348 27938.859375 224.083374 30296.310547 232.052216 31919.859375 234.067871 21400.410156 237.091339 185309.5 238.062607 26244.720703 239.070465 55893.441406 247.075699 34625.769531 250.062408 29665.689453 252.078003 20427.169922 253.085938 22757.310547 265.086182 32546.929688 281.080933 34826.761719 282.088867 50416.140625 END IONS BEGIN IONS TITLE=CCMSLIB00008851362 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Oliverine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CO[C@@H]1[C@@]2([H])N(CCc3c2c(c4c1cc(OC)cc4)c5c(OCO5)c3)C INCHI=InChI=1S/C20H21NO4/c1-21-7-6-11-8-15-20(25-10-24-15)17-13-5-4-12(22-2)9-14(13)19(23-3)18(21)16(11)17/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1 INCHIAUX=RRTPHPJGTHCVFW-OALUTQOASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851362 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851362 SCANS=1 165.069809 94797.796875 165.07814 11377.259766 166.077057 10159.320312 176.062057 44786.230469 177.069885 28632.480469 178.077713 64169.410156 179.085266 35994.601562 189.069687 23609.759766 190.077881 16801.359375 191.072693 12885.790039 191.085373 24468.140625 192.080627 32360.830078 192.09201 10527.650391 193.064758 128255.898438 193.074219 16380.120117 194.072266 21097.400391 195.0802 24965.400391 204.057007 48506.53125 204.08078 31594.919922 205.064774 82139.84375 205.074219 11305.419922 205.088394 13676.240234 206.072388 34144.75 206.096359 79319.953125 206.106216 12860.009766 207.080338 44284.058594 207.104187 178630.40625 207.113434 24083.369141 208.08815 112110.601562 208.09729 14122.200195 208.111008 15331.709961 217.064835 12312.410156 218.072266 13214.919922 218.096344 23372.330078 219.067719 16463.029297 219.080414 77981.203125 219.089905 10979.730469 219.104034 15110.669922 220.075699 107114.296875 220.087585 65847.976562 220.098083 11040.709961 220.111969 11355.349609 221.059708 190614.5 221.069595 22061.390625 221.083481 34931.859375 221.095474 39861.800781 222.067017 31360.539062 222.091156 28457.169922 222.102921 12410.099609 223.075104 27379.060547 224.082962 12323.709961 232.051865 34910.640625 233.059418 27433.970703 234.067413 17084.740234 234.091278 115362.203125 234.101608 16799.199219 235.062622 17614.300781 235.075272 99925.328125 235.084854 10100.69043 235.099091 138895.796875 235.109222 21943.390625 236.083145 195867.0 236.092834 23232.650391 236.107025 77338.929688 236.117264 19904.019531 237.089111 12182.870117 237.114502 21675.630859 246.067657 10389.209961 247.075272 59205.050781 247.085449 10384.509766 248.070282 21388.039062 248.082764 26900.990234 248.106812 23027.160156 249.05455 45674.519531 249.078445 30107.339844 249.090485 18764.109375 249.114105 18388.449219 250.086243 129919.5 250.096848 20814.150391 250.12265 43614.921875 251.070221 17640.580078 251.106491 30447.949219 262.086304 69566.65625 262.096954 10440.820312 263.070312 25958.539062 263.093842 64640.589844 263.104492 11388.639648 264.078064 51606.230469 264.101898 168204.796875 264.112152 22966.480469 265.085754 16276.509766 265.109711 184728.40625 265.119446 18859.240234 277.085388 19551.359375 277.109772 10364.669922 278.080933 50968.53125 278.093048 30591.449219 278.11734 13021.009766 279.101379 11176.75 291.08902 21045.720703 292.096527 29934.859375 293.08078 15443.089844 293.104675 106115.601562 293.11554 15346.089844 END IONS BEGIN IONS TITLE=CCMSLIB00008851363 PEPMASS=356.15 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=IQAMDB NAME=Oliverine N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CO[C@@H]1[C@@]2([H])[N+](CCc3c2c(c4c1cc(OC)cc4)c5c(OCO5)c3)([O-])C INCHI=InChI=1S/C20H21NO5/c1-21(22)7-6-11-8-15-20(26-10-25-15)17-13-5-4-12(23-2)9-14(13)19(24-3)18(21)16(11)17/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-,21?/m0/s1 INCHIAUX=VOEGOSYITOGULG-CHEUHSMRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851363 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851363 SCANS=1 165.070099 95010.320312 176.062164 33720.179688 177.069839 21403.0 178.077805 64762.191406 179.085648 29116.339844 189.069885 20328.480469 191.085602 24595.75 193.064972 115804.296875 195.080582 53217.621094 197.096313 37311.660156 204.057129 51170.859375 205.064865 85980.359375 206.072845 41152.449219 207.080505 43264.359375 208.088425 126378.0 210.067596 70411.601562 219.080704 95237.859375 220.088516 92054.007812 221.059875 214665.59375 221.069763 23217.820312 221.095825 51804.890625 222.066895 21268.730469 223.075638 46246.261719 225.091064 52490.378906 232.052078 44625.648438 233.059631 31975.830078 234.067535 24983.310547 235.07547 109515.0 236.083405 322558.0 236.093201 28063.890625 237.089172 21593.230469 238.0625 45713.441406 247.075546 94801.78125 248.083145 48885.699219 249.054825 64065.679688 249.090927 25708.580078 250.062576 25023.900391 251.070297 49308.800781 251.106766 91413.726562 252.077896 24395.169922 253.086212 373792.40625 253.096176 30023.949219 263.070374 39402.988281 264.078217 114229.796875 277.086151 31049.509766 278.093872 60768.558594 279.06543 62774.628906 279.101807 33941.921875 280.072968 25297.320312 281.081024 135875.796875 293.081116 26799.880859 294.088531 20697.320312 END IONS BEGIN IONS TITLE=CCMSLIB00008851364 PEPMASS=296.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Oliveroline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCc2c3c(c4c([C@@H]([C@@]13[H])O)cccc4)c5c(OCO5)c2 INCHI=InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17-/m0/s1 INCHIAUX=NVMGTUCOAQKLLO-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851364 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851364 SCANS=1 115.054474 30567.980469 151.054352 32792.28125 152.062347 48477.699219 153.070282 25937.919922 163.054779 14575.679688 164.062164 21032.710938 165.070175 169022.0 165.079086 19746.679688 166.078247 35214.660156 176.062302 64420.148438 177.070084 123061.296875 177.079071 15632.320312 178.078156 1133452.0 178.096664 61341.800781 178.109375 51833.289062 179.0858 498629.1875 179.094208 45864.050781 179.116699 18874.580078 181.06488 31835.259766 188.06192 18070.820312 189.070221 507790.3125 189.079163 46432.320312 189.102295 19660.199219 190.064987 19635.550781 190.077423 50069.378906 191.085571 41645.761719 192.057281 25015.439453 192.080856 19943.640625 193.064957 15853.950195 194.072861 24453.929688 201.070023 15995.129883 202.077682 19028.640625 203.072678 18301.009766 204.081055 617279.1875 204.090454 49153.128906 204.114136 26095.0 205.06517 61696.371094 205.088684 257303.703125 205.097839 29732.580078 206.07283 55537.941406 206.096542 37690.351562 207.080658 304584.09375 207.09021 35746.878906 207.104385 21814.130859 207.113953 15006.330078 216.081039 28911.390625 217.064941 92230.867188 217.088684 44246.761719 218.060226 21435.269531 218.072174 26371.410156 218.096573 256430.796875 218.106537 29698.570312 219.080627 13543.360352 219.104309 104321.101562 219.113953 16248.480469 220.07576 51100.171875 220.112259 219099.796875 220.122375 27870.960938 221.059723 16479.0 222.067551 17190.130859 231.104492 23009.119141 232.075821 227517.296875 232.085907 28445.5 233.083466 58591.910156 234.091125 58318.890625 235.075531 52710.0 235.09938 17637.169922 246.091339 30277.279297 247.099518 19672.880859 248.070755 177763.703125 248.081314 27030.0 248.107056 39723.308594 261.078278 71857.28125 262.086151 110467.703125 262.096771 14637.009766 263.094238 96379.570312 275.094116 21623.679688 276.102142 24542.820312 277.109833 17871.660156 END IONS BEGIN IONS TITLE=CCMSLIB00008851365 PEPMASS=328.191 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=IQAMDB NAME=O-methylarmepavine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCC2=CC(OC)=C(OC)C=C2[C@@H]1CC3=CC=C(OC)C=C3 INCHI=InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m0/s1 INCHIAUX=LZJWNVLTWYMMDJ-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851365 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851365 SCANS=1 103.054512 91022.046875 105.070183 133259.09375 106.041557 40327.421875 107.049461 56675.449219 115.054634 99789.203125 116.062416 49923.089844 117.070198 28151.259766 119.049408 21795.740234 120.057449 26063.390625 121.065567 1735980.0 121.072601 20319.599609 121.091217 87228.851562 122.068787 25495.769531 127.05481 70402.710938 128.062515 82383.929688 129.070496 50733.429688 131.049637 104402.398438 133.065247 32934.96875 135.044647 23246.169922 135.080933 59827.28125 136.052505 22915.269531 143.049713 85399.679688 144.057571 99840.539062 145.065399 90781.96875 146.073074 31781.039062 151.076035 95194.828125 158.073227 127292.703125 159.044754 71929.703125 159.080841 24700.800781 161.060349 20697.130859 163.075989 26505.990234 165.07045 34639.101562 174.06813 66775.0 178.078491 37177.761719 179.086121 57375.589844 181.065353 26170.0 190.087112 20174.759766 191.086075 32307.609375 195.081161 52244.148438 196.088959 40704.5 207.081161 36743.390625 208.088989 107167.601562 209.096802 29977.269531 211.112518 22885.740234 219.081055 21960.720703 220.089157 24333.390625 221.097 24328.169922 223.076096 28163.660156 223.112488 44238.949219 224.084061 40853.929688 236.08403 37736.960938 239.107468 56051.558594 251.107697 142686.40625 267.102509 29102.679688 END IONS BEGIN IONS TITLE=CCMSLIB00008851366 PEPMASS=352.118 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=IQAMDB NAME=O-methylatheroline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc(C(c(ncc2)c3c2cc(OC)c(OC)c43)=O)c4c1 INCHI=InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3 INCHIAUX=ZYKCETVKVRJFGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851366 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851366 SCANS=1 165.065948 5000.028809 166.065048 5349.253906 167.07283 12407.94043 177.056885 6212.085938 178.064957 26115.779297 178.073837 4666.330078 179.072739 26183.289062 180.080414 8411.333984 190.064758 24918.349609 191.072739 34509.820312 192.08049 18584.400391 193.052032 14625.150391 194.05983 9351.981445 195.067749 66813.0625 195.077545 9040.921875 202.065216 9097.211914 203.074097 9771.416992 204.080658 13222.299805 205.051956 13250.830078 206.060974 123334.796875 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90858.960938 320.066925 11817.320312 320.092041 14708.919922 321.062897 67538.703125 321.075012 10434.030273 322.070831 47270.511719 322.082703 7950.740234 336.086456 71123.507812 336.098755 12150.549805 END IONS BEGIN IONS TITLE=CCMSLIB00008851367 PEPMASS=563.253 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=IQAMDB NAME=O-methylcocsoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2cc(C[C@]3([H])NCCc(c4)c3cc5c4oc6c(o5)c7c(CCN([C@@]7([H])Cc8ccc(O2)cc8)C)cc6OC)cc1 INCHI=InChI=1S/C35H34N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1 INCHIAUX=DJAWTLHBPPQMPV-SVBPBHIXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851367 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851367 SCANS=1 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383.154938 729.675781 394.144073 1173.512939 395.149628 1163.822998 396.160065 770.225098 500.180634 773.58197 500.190796 815.678772 502.164459 3011.404053 503.184601 1077.598999 504.179474 2176.050049 506.192902 1129.464966 516.180786 2353.841064 518.19696 987.32312 520.212769 1040.291992 530.196045 1668.134033 531.198364 623.70752 532.210632 2531.060059 533.206909 612.750916 534.226257 1212.223999 546.22821 1016.161987 547.217773 1765.469971 563.251831 1703.301025 END IONS BEGIN IONS TITLE=CCMSLIB00008851368 PEPMASS=312.159 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=IQAMDB NAME=O-methylisopiline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)c2c(C(NCC3)Cc4c2cccc4)c3c1OC INCHI=InChI=1S/C19H21NO3/c1-21-17-13-8-9-20-14-10-11-6-4-5-7-12(11)16(15(13)14)18(22-2)19(17)23-3/h4-7,14,20H,8-10H2,1-3H3 INCHIAUX=DFSIAHJRDUTPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851368 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851368 SCANS=1 141.070053 4938.202148 151.054184 10078.719727 152.062149 8471.881836 153.070007 11389.519531 164.062363 5213.369141 165.070023 48331.589844 165.078278 6888.599121 166.077896 44222.058594 166.086533 7314.953125 167.085846 9605.381836 176.062134 33914.128906 176.070572 5075.332031 177.070084 65439.808594 177.079025 8630.90625 177.097427 2753.645996 178.077881 80209.960938 178.08696 11684.120117 178.105209 3232.239014 179.085526 31192.199219 179.094101 4295.097168 181.064713 9163.316406 181.101028 7327.49707 188.06189 3757.351074 189.070084 83831.15625 189.078979 10795.05957 189.09819 3003.739014 190.078003 41987.421875 190.087112 6768.74707 191.04924 3069.920898 191.085663 80679.273438 191.094727 10826.599609 191.114578 3216.428955 192.056931 3295.631104 193.064865 7339.120117 193.10083 8726.570312 194.072784 39122.53125 194.081985 6134.819824 201.069992 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248.083481 7717.094238 249.091263 12385.009766 249.101913 2191.699951 250.063004 7943.711914 263.070374 5919.000977 263.106384 5071.496094 264.07843 3957.167969 265.085968 11206.55957 END IONS BEGIN IONS TITLE=CCMSLIB00008851369 PEPMASS=322.107 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=IQAMDB NAME=O-methylmoschatoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c3c(C(c4c2cccc4)=O)nccc3c(OC)c1OC INCHI=InChI=1S/C19H15NO4/c1-22-17-12-8-9-20-15-13(12)14(18(23-2)19(17)24-3)10-6-4-5-7-11(10)16(15)21/h4-9H,1-3H3 INCHIAUX=WXGQWNXTPSGPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851369 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851369 SCANS=1 139.054276 8805.180664 151.054352 7340.520996 165.057846 6425.244141 166.065506 55570.050781 166.074005 6986.831055 178.065613 16910.210938 179.073196 7490.166992 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9104.260742 276.065918 17533.630859 286.049896 6211.645996 288.066071 114324.703125 288.076965 16098.849609 290.045502 88861.773438 290.056885 13032.019531 291.053223 65534.019531 291.064178 11070.639648 292.060791 48152.78125 292.071777 8158.459961 END IONS BEGIN IONS TITLE=CCMSLIB00008851370 PEPMASS=310.144 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=IQAMDB NAME=O-methylpukateine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(C[C@@]3([H])N(C)CCc4c3c2c5c(OCO5)c4)ccc1 INCHI=InChI=1S/C19H19NO3/c1-20-7-6-12-9-15-19(23-10-22-15)18-16(12)13(20)8-11-4-3-5-14(21-2)17(11)18/h3-5,9,13H,6-8,10H2,1-2H3/t13-/m1/s1 INCHIAUX=SKQCMMAAFNFEPY-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851370 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851370 SCANS=1 115.055153 1408.859009 128.062408 816.4776 141.069977 2294.48291 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164.735306 290.046082 316.962311 291.056335 516.547913 END IONS BEGIN IONS TITLE=CCMSLIB00008851375 PEPMASS=324.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Oxosarcocapnidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c2c(C(c3nccc4ccc(OC)c(O2)c43)=O)ccc1OC INCHI=InChI=1S/C18H13NO5/c1-22-11-6-4-10-15(20)14-13-9(7-8-19-14)3-5-12(23-2)18(13)24-17(10)16(11)21/h3-8,21H,1-2H3 INCHIAUX=JBWYXHCUKXERPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851375 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851375 SCANS=1 109.028732 3869.875977 115.041245 4980.583008 128.049484 1173.625 130.029282 1004.999023 137.023361 6012.983887 137.03067 1002.72998 143.03624 3330.0 144.043808 1189.095947 152.061707 1600.439941 153.057068 2289.717041 154.065079 4236.152832 166.064743 3448.995117 167.07283 3512.063965 168.08046 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11183.299805 264.076782 1924.473022 266.044556 3815.875977 278.044373 2286.702881 280.059784 9355.841797 280.071594 1803.16394 292.060242 1876.85498 308.054993 7853.21582 308.066101 2133.667969 END IONS BEGIN IONS TITLE=CCMSLIB00008851376 PEPMASS=306.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Oxostephanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(C(c(ncc2)c3c2cc(OCO4)c4c53)=O)c5ccc1 INCHI=InChI=1S/C18H11NO4/c1-21-11-4-2-3-10-14(11)17(20)16-13-9(5-6-19-16)7-12-18(15(10)13)23-8-22-12/h2-7H,8H2,1H3 INCHIAUX=HPWGRUBQQWPQKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851376 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851376 SCANS=1 149.039185 2370.091064 150.046234 5336.067871 151.053833 8947.114258 152.061539 4780.0 153.057602 3265.290039 163.054153 1928.156006 174.045807 4994.344238 175.054092 78321.6875 175.062881 9489.116211 176.049179 10242.919922 176.061539 12379.910156 176.070358 2064.36499 177.057144 21999.410156 177.06929 14460.379883 177.078674 2448.589111 178.064789 26052.619141 178.074097 3977.795898 179.0728 10835.879883 179.081665 1816.166992 190.06485 17257.839844 190.074783 2381.25 191.072266 6068.939941 192.080826 2712.370117 201.057129 68395.789062 201.06665 8757.845703 202.065018 107449.296875 202.074615 12879.589844 203.04866 10123.019531 203.072617 42457.960938 203.081726 6130.164062 204.044159 3788.125977 204.080475 36326.410156 204.090424 5759.441895 205.051971 139566.703125 205.061813 19027.960938 205.082886 5488.662109 206.059784 70500.007812 206.069855 8859.142578 207.067642 23647.029297 207.076874 3316.384033 214.064728 1933.659058 218.059311 8354.166992 219.067871 8802.714844 220.075272 7279.85498 221.047104 2227.187988 229.052048 57570.710938 229.062057 7661.629883 229.083496 2167.63501 230.059875 117182.796875 230.069931 15491.290039 230.091873 4267.437012 231.067596 22015.169922 231.078842 3558.13501 232.075256 18996.470703 232.085449 2686.112061 234.054764 105950.0 234.064957 14857.709961 234.087524 3916.475098 235.062317 29566.539062 235.072769 4310.88916 248.070221 7137.419922 258.054565 8563.749023 259.062622 15984.219727 259.072876 2625.594971 260.070282 15975.280273 260.080383 3088.500977 262.049469 10581.179688 263.057495 121469.796875 263.068115 15911.169922 263.091736 4742.324219 264.061066 1898.555054 276.065125 3031.535889 287.05722 4192.740234 288.064972 11085.620117 END IONS BEGIN IONS TITLE=CCMSLIB00008851377 PEPMASS=298.144 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=IQAMDB NAME=Pachyconfine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c3c(CCN([C@]3([H])[C@H](c4c2cccc4)O)C)cc1O INCHI=InChI=1S/C18H19NO3/c1-19-8-7-10-9-13(20)18(22-2)15-11-5-3-4-6-12(11)17(21)16(19)14(10)15/h3-6,9,16-17,20-21H,7-8H2,1-2H3/t16-,17-/m0/s1 INCHIAUX=VCTKFZOYLPANHT-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851377 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851377 SCANS=1 115.05481 4073.700928 152.062302 7392.933105 153.071594 9016.087891 165.07045 9908.613281 167.08577 5012.401855 176.062805 4483.003906 177.070084 9989.34668 178.078445 102593.703125 178.087097 15214.139648 179.086136 37261.328125 179.094971 5370.35791 181.065369 18123.810547 189.070816 19822.339844 193.089462 5025.338867 194.096771 14663.110352 195.081223 8457.963867 203.073349 4096.398926 204.081329 21317.880859 205.06514 7805.396973 206.073914 5146.413086 207.081192 22526.759766 208.112839 12966.80957 218.096985 31086.660156 218.106918 4373.615234 220.076706 4012.1521 223.075928 6975.333984 224.084183 7046.270996 232.07634 10640.55957 236.108047 5957.994141 246.092102 19225.189453 247.099808 6544.166016 248.073349 10487.94043 249.079285 10810.709961 250.08847 19327.039062 263.094849 16024.849609 264.102814 17824.789062 265.110962 6847.21582 END IONS BEGIN IONS TITLE=CCMSLIB00008851378 PEPMASS=296.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Pachypodanthine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CO[C@@H]1[C@@]2([H])NCCc3c2c(c4c1cccc4)c5c(OCO5)c3 INCHI=InChI=1S/C18H17NO3/c1-20-17-12-5-3-2-4-11(12)15-14-10(6-7-19-16(14)17)8-13-18(15)22-9-21-13/h2-5,8,16-17,19H,6-7,9H2,1H3/t16-,17-/m0/s1 INCHIAUX=OBJBIHSGZLMMBX-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851378 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851378 SCANS=1 115.054993 426.0513 151.054688 2380.908936 152.062088 3872.988037 152.070404 708.008728 153.069794 654.101013 163.054565 1017.517029 164.062515 974.386414 165.070206 8695.277344 165.079269 1067.280029 166.065308 599.169983 166.077118 549.443298 167.073639 582.643127 176.06279 3312.480957 176.072266 531.14502 177.07048 5314.286133 177.07962 781.88678 178.077927 53882.980469 178.087265 7469.770996 179.074677 471.610596 179.085739 19997.839844 179.094589 2524.275879 179.117081 587.068481 180.081314 1558.977051 180.091675 748.763123 181.066406 1261.485962 187.054932 614.488586 188.062408 2274.26001 189.070175 32202.339844 189.079941 4634.575195 189.099884 978.154419 190.065277 1521.55896 190.077866 9489.892578 191.073685 7796.463867 191.085144 9699.514648 191.093918 1783.970947 192.055481 518.981995 192.080612 764.163086 192.093811 1187.417969 193.064987 1122.390015 193.088425 642.840393 193.100632 700.428406 200.062698 954.220581 201.069458 2661.521973 201.075958 447.98761 202.078079 2114.564941 203.07312 751.484985 203.086105 902.419128 204.080978 31865.460938 204.090393 5424.543945 204.114578 1018.95697 205.065231 15310.540039 205.07431 2529.905029 205.089035 21774.740234 205.098633 3710.452881 205.113937 584.687927 205.12265 756.847778 205.153305 478.705292 206.072891 17959.619141 206.082291 2414.056885 206.096756 34715.710938 206.10585 6452.240234 206.12764 1273.258057 206.16684 488.944305 207.080856 1962.083008 207.090714 506.751312 207.101944 1333.397949 215.073166 724.14093 216.057175 1162.67395 216.082611 2090.416016 217.066025 9087.367188 217.08905 4421.714844 217.098465 953.595215 218.072403 4070.620117 218.08252 819.672974 218.097321 817.981506 219.080734 1654.557007 219.10202 902.048279 220.07605 1636.973999 220.087296 501.441711 221.060196 705.931274 221.094467 1918.874023 231.081589 564.884277 232.075165 1614.168945 233.059998 1463.843994 233.086014 3344.550049 234.068314 2558.285889 234.078903 519.078491 234.09198 3435.850098 234.104355 418.594604 235.07515 1340.515991 235.094467 642.865173 247.075882 3701.493896 247.08757 429.39679 248.070831 1872.405029 248.085251 1360.930054 249.053253 497.436707 249.088821 433.766602 249.092453 410.298798 261.078461 836.639587 262.087311 1345.222046 263.070343 1053.600952 263.094208 868.845886 END IONS BEGIN IONS TITLE=CCMSLIB00008851379 PEPMASS=338.139 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=IQAMDB NAME=N-acetylpachypodanthine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CO[C@@H]1[C@@]2([H])N(C(C)=O)CCc3c2c(c4c1cccc4)c5c(OCO5)c3 INCHI=InChI=1S/C20H19NO4/c1-11(22)21-8-7-12-9-15-20(25-10-24-15)17-13-5-3-4-6-14(13)19(23-2)18(21)16(12)17/h3-6,9,18-19H,7-8,10H2,1-2H3/t18-,19-/m0/s1 INCHIAUX=PKXUOMMMJICCQJ-OALUTQOASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851379 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851379 SCANS=1 152.061981 8735.719727 165.069946 23615.369141 177.069702 11170.019531 178.077713 181573.0 178.086441 22865.810547 178.106735 7003.693848 179.085403 27943.109375 188.062164 7502.505859 189.069855 136147.59375 189.07872 17166.660156 190.077652 61059.179688 190.086929 8125.873047 191.085495 63426.75 191.094345 8862.094727 192.093231 14368.330078 193.10112 8801.788086 194.07254 10451.5 201.069901 18187.789062 202.077667 20104.419922 203.085297 11653.860352 204.080688 12868.980469 205.064804 60668.390625 205.07428 8208.064453 205.088654 18098.740234 206.072617 178148.296875 206.081787 21883.0 206.096603 96861.140625 206.105667 21597.519531 207.078918 11199.379883 209.059616 9903.197266 216.057266 10754.150391 217.06485 79384.507812 217.074478 9623.841797 217.088562 8882.951172 218.072403 36951.449219 218.082581 6126.971191 219.080475 26230.5 220.088211 8565.109375 221.096115 50755.609375 221.105988 7423.995117 231.08017 7461.881836 233.05925 8188.070801 233.08374 7135.746094 234.067688 45739.449219 234.077652 6693.535156 234.091461 24940.119141 235.074936 8724.466797 235.099823 6364.353027 247.075104 32396.119141 248.083023 33567.359375 249.054001 11109.370117 249.090759 17682.939453 250.086136 7552.180176 251.093933 8414.444336 263.070129 10933.870117 264.077972 6688.415039 264.101624 6435.262207 END IONS BEGIN IONS TITLE=CCMSLIB00008851380 PEPMASS=326.139 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=IQAMDB NAME=Pachystaudine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CO[C@@H]1[C@@]2([H])N(C[C@@H](c3c2c(c4c1cccc4)c5c(OCO5)c3)O)C INCHI=InChI=1S/C19H19NO4/c1-20-8-13(21)12-7-14-19(24-9-23-14)16-10-5-3-4-6-11(10)18(22-2)17(20)15(12)16/h3-7,13,17-18,21H,8-9H2,1-2H3/t13-,17-,18-/m0/s1 INCHIAUX=VRWZVPYPKSHTEU-KKXDTOCCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851380 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851380 SCANS=1 151.054626 8978.939453 153.069901 9197.496094 165.070251 42603.460938 166.077759 11117.860352 176.062149 27171.919922 177.070129 29533.589844 178.077972 57492.828125 179.08577 33512.988281 181.065033 14270.05957 189.070297 49398.808594 190.077972 11438.870117 191.085846 11189.379883 193.064835 8600.202148 194.072708 22132.019531 203.073242 26824.320312 204.057098 39347.210938 204.080902 16085.700195 205.065018 10503.419922 206.072861 9385.507812 206.096344 11990.139648 207.104584 15660.230469 209.059998 77733.570312 209.069519 9796.679688 209.095673 10079.94043 217.065018 9304.601562 217.08873 23220.199219 218.073074 8391.459961 218.096741 93174.882812 218.106552 11704.360352 219.080688 25892.699219 219.103851 14886.719727 220.075684 17460.369141 229.064545 8763.427734 232.076019 29267.339844 233.083069 7800.690918 234.091644 26240.400391 235.075562 27376.039062 235.098831 12619.049805 237.054718 19636.720703 246.091537 39857.949219 247.099503 7926.555176 260.07074 34164.449219 261.078552 8894.574219 262.086731 9763.348633 275.094208 30800.470703 276.101807 19013.769531 END IONS BEGIN IONS TITLE=CCMSLIB00008851381 PEPMASS=328.154 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=IQAMDB NAME=Pallidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1C(OC)=C[C@@]2(C(C(N(C)CC2)C3)=C1)C4=C3C=C(O)C(OC)=C4 INCHI=InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14?,19-/m1/s1 INCHIAUX=FBCNBECEGOCMPI-JANGERMGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851381 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851381 SCANS=1 115.055122 951.260193 127.054146 819.194214 128.062012 895.192078 129.069321 1299.520996 139.054916 911.604919 140.062347 1673.074951 141.070297 2415.36792 145.089478 1485.661011 148.075958 1079.16394 149.08371 1575.551025 151.054306 1630.468994 152.0625 3962.800049 153.06987 6339.162109 153.078217 1408.708008 154.077835 1857.886963 155.086151 2609.020996 157.065247 4157.125 157.074081 804.451111 162.091507 2805.945068 165.070114 14625.94043 165.078323 3238.583984 166.077942 5992.369141 166.086975 1263.359985 167.086212 2383.373047 168.057266 13495.030273 168.065796 2450.968018 169.06514 6519.020996 170.072678 1039.984985 171.080841 1153.988037 176.061905 4515.029785 176.070587 1383.546021 177.070099 8814.84082 177.078415 7546.245117 178.077927 2650.568115 179.085938 2050.846924 181.065033 9139.004883 181.074875 1594.253052 182.073242 3811.440918 183.080795 7590.73291 183.090485 1581.756958 184.051926 5933.776855 184.061142 1168.380981 185.059784 11078.80957 187.076035 837.592529 189.070633 1011.567993 190.086472 2965.072998 190.093964 893.969421 191.086227 866.645081 192.102768 1741.168945 193.065018 5225.292969 193.074387 1150.250977 194.072769 11019.370117 194.08226 2317.326904 195.080429 4603.700195 195.088593 1402.905029 196.052322 6296.945801 196.061295 1292.920044 196.086838 811.923584 197.059906 9453.461914 197.068542 1989.421997 197.095642 985.684692 198.067947 3513.427979 199.075455 4457.220215 199.084579 1000.929993 199.099503 821.508911 200.083557 8257.788086 204.056137 1726.770996 205.064865 17782.310547 205.073349 4019.665039 206.072784 2246.274902 207.080032 1813.553955 209.060349 1893.022949 210.068192 2467.47998 211.075638 14883.919922 211.085144 3366.063965 212.046722 8927.500977 212.056946 2017.642944 212.083328 4249.90918 212.094467 870.349121 213.054596 4995.48584 213.064316 1047.097046 213.092178 993.924622 219.079941 1029.406982 221.060043 7692.455078 222.068146 8111.078125 223.075775 6229.11084 223.086426 1384.475952 225.05484 1028.572021 225.090759 2002.501953 226.063965 1033.66394 226.099152 1177.988037 227.070663 13891.19043 227.080658 3243.064941 227.094238 889.713623 227.105515 806.769775 228.078583 3680.802002 233.059464 3438.225098 233.069992 817.753784 234.067337 2091.9729 235.076248 904.252686 237.091583 2570.952881 238.0625 1102.215942 239.070679 9139.966797 250.063278 971.354126 251.070358 2856.638916 253.086441 1347.115967 255.065643 1796.422974 267.06485 1401.905029 END IONS BEGIN IONS TITLE=CCMSLIB00008851382 PEPMASS=352.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Palmatine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc2c(CC[n+](c3)c2cc4c3c(OC)c(OC)cc4)c1 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851382 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851382 SCANS=1 191.073242 1588.779053 217.087814 1780.676025 218.096191 5137.506836 219.07019 1727.279053 220.075287 8782.186523 221.083069 6626.671875 230.095932 2173.241943 232.075638 4443.374023 233.083267 38151.019531 233.093277 6309.919922 234.090942 18852.800781 234.101227 2588.39502 235.062408 3176.075928 235.099182 23393.429688 235.109573 3580.697998 236.070953 2849.560059 236.106903 2540.416992 241.10965 1642.792969 246.091309 14481.080078 246.102188 2353.544922 247.098923 19686.880859 248.070343 4402.459961 248.105957 2930.718018 249.079727 29876.380859 250.049194 2099.403076 250.086166 84736.078125 250.096298 11232.339844 251.057571 2523.409912 251.090668 3108.615967 259.098907 7501.125 260.069641 3083.511963 260.106201 1893.697998 261.07843 9112.644531 262.087463 32656.320312 263.058167 2441.687988 263.093964 48448.300781 263.104431 7277.553223 263.126678 1660.958008 264.065277 3349.445068 264.101868 59041.050781 264.112885 8448.258789 264.138397 2044.405029 265.072388 2374.301025 265.105438 1568.344971 273.077698 4385.759766 274.085938 4483.962891 275.093964 67565.632812 275.105469 8572.37207 276.06546 7317.00293 276.101593 37930.769531 276.112854 5583.949219 277.075195 8587.208984 277.10968 4816.13916 278.08197 318801.3125 278.119415 14284.929688 279.088745 102566.898438 279.099854 14019.330078 279.124878 6490.581055 280.093231 2832.290039 288.101471 1589.655029 289.073792 4311.118164 290.081146 29894.910156 290.092041 5639.736816 290.117859 3238.660889 291.088562 41645.261719 291.099487 7077.307129 291.125061 12149.900391 292.060181 1990.494995 292.096863 301158.0 292.107483 26659.039062 292.135864 15835.0 293.068024 2548.968994 293.10556 30005.810547 294.112488 273078.40625 294.12326 25263.509766 294.152039 13110.0 295.115753 10051.280273 295.125671 1840.027954 302.080902 3678.094971 303.088165 1520.977051 304.096832 115291.796875 304.108032 14404.459961 304.132874 4638.033203 305.10437 16888.849609 306.077789 27523.800781 306.112518 2354.435059 307.083588 6442.35498 307.119598 4587.676758 308.128235 40155.078125 308.139709 6716.801758 309.1315 1500.243042 318.075745 65377.980469 318.08725 10366.480469 318.112488 2375.648926 319.082947 9407.623047 319.095428 1653.01001 320.091705 302231.3125 320.102936 24885.419922 320.128998 41779.191406 321.098877 49670.449219 321.110077 8880.442383 321.134003 2077.813965 322.106964 20557.980469 322.117798 3648.998047 334.108887 44791.300781 334.149384 1609.141968 335.111023 1687.803955 336.122894 91387.132812 336.134674 12189.580078 336.160339 3479.399902 337.129089 3361.254883 END IONS BEGIN IONS TITLE=CCMSLIB00008851383 PEPMASS=565.234 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=IQAMDB NAME=Pangkorimine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)c2c3c(CCN=C3Cc4ccc(Oc5c(O)ccc(C[C@@]6([H])NCCc7c6cc(O2)c(OC)c7)c5)cc4)c1 INCHI=InChI=1S/C34H32N2O6/c1-39-29-16-21-9-11-35-25-14-20-5-8-27(37)28(15-20)41-23-6-3-19(4-7-23)13-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,25,35,37-38H,9-14H2,1-2H3/t25-/m1/s1 INCHIAUX=KWEYISWYFYQDJC-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851383 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851383 SCANS=1 132.080643 3330.450928 147.06781 3177.968994 148.076141 3221.710938 160.075821 4143.913086 161.08345 2178.323975 162.090897 3027.648926 176.07045 2333.137939 178.08609 2060.475098 213.091064 4273.124023 235.099243 5449.424805 238.086472 2358.054932 250.086273 4392.492188 251.093872 2600.322998 263.093781 2676.441895 265.10968 14055.330078 265.121124 3082.38501 266.080933 2413.791016 266.117432 4473.86084 267.125458 5403.578125 280.096893 2098.038086 281.105042 4635.399902 322.095367 2708.100098 335.138092 2288.406006 336.110138 2370.430908 337.118042 16767.5 338.126007 2509.922119 339.134308 2167.544922 346.144196 3047.5 351.133148 2211.297119 358.143219 3541.778076 359.151337 2408.559082 360.122742 2005.743042 372.124084 3018.538086 374.138794 15310.780273 376.154114 6396.74707 388.154175 25110.130859 388.167297 6169.727051 389.162079 10436.740234 404.149078 4437.269043 410.162354 2201.653076 427.164581 2040.597046 457.175415 2175.325928 501.180603 3390.506104 506.195526 5551.542969 515.196533 2044.909058 516.179688 2757.460938 517.176697 3123.196045 518.183838 11270.780273 519.191406 30460.429688 520.175598 3908.923096 531.190552 2224.480957 533.207031 56098.039062 533.257874 2452.86499 535.185974 2326.76001 536.206421 2930.900879 548.205994 4614.097168 549.201843 16115.820312 565.233276 81208.382812 565.27771 3798.865967 END IONS BEGIN IONS TITLE=CCMSLIB00008851384 PEPMASS=340.157 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=IQAMDB NAME=Papaverine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc32)ccc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851384 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851384 SCANS=1 103.053848 18763.669922 115.053894 23570.919922 116.053703 10020.259766 123.043724 21396.339844 128.049469 51873.171875 130.064529 18332.269531 131.054016 22589.710938 140.049179 16490.339844 141.056717 11935.419922 142.064804 15134.959961 144.04863 11566.280273 156.044434 63407.929688 158.059998 60881.0 159.067108 22208.660156 170.059921 12878.009766 171.068146 167599.796875 172.072357 15804.830078 186.055069 50519.621094 187.062759 30352.009766 202.086533 81251.84375 240.101593 10527.009766 250.086792 17678.240234 252.102005 19325.259766 263.094025 10164.509766 266.113586 11006.230469 279.088989 13421.330078 280.097351 90296.796875 308.09259 118004.398438 309.09906 12124.0 324.123535 64342.070312 END IONS BEGIN IONS TITLE=CCMSLIB00008851385 PEPMASS=623.312 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=IQAMDB NAME=Phaeathine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(CCN([C@]2([H])Cc3ccc(Oc4c(OC)ccc5c4)cc3)C)c2cc1Oc6c(OC)c(OC)cc7c6[C@](C5)([H])N(C)CC7 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1 INCHIAUX=WVTKBKWTSCPRNU-LOYHVIPDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851385 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851385 SCANS=1 146.096802 1550.285034 160.07634 763.604309 162.091995 1299.880005 174.091782 8725.625 174.100281 1312.98999 175.09906 1156.567017 176.106735 2269.655029 190.085587 1255.894043 191.094208 1668.781006 192.10231 1172.446045 204.100296 742.336609 222.112289 934.917114 227.107269 962.516479 239.107712 723.909424 294.124573 840.852783 350.138123 1168.01001 363.169098 874.445984 366.153442 766.922791 367.16394 1641.813965 381.181396 11949.599609 381.194153 1507.587036 382.184387 977.717773 560.242493 1027.526978 561.248657 758.35321 576.23645 1256.776978 580.269226 1591.176025 592.27002 858.675415 605.263489 1094.005981 607.280579 801.77002 623.310059 1183.496948 END IONS BEGIN IONS TITLE=CCMSLIB00008851386 PEPMASS=340.264 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=IQAMDB NAME=Polyveoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@@]12[C@]3([H])C[C@@]4([H])[C@@](c5ccccc5N4)([H])[C@]3(C)CCC1C(C)(C)[C@H](O)CC2 INCHI=InChI=1S/C23H33NO/c1-21(2)17-9-11-23(4)18(22(17,3)12-10-19(21)25)13-16-20(23)14-7-5-6-8-15(14)24-16/h5-8,16-20,24-25H,9-13H2,1-4H3/t16-,17?,18-,19+,20-,22-,23+/m0/s1 INCHIAUX=HVKUYPXKTAMIFI-SCOMJKOZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851386 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851386 SCANS=1 103.054169 19438.820312 103.060905 2107.395996 105.06987 69869.703125 105.07682 9598.547852 105.093742 2048.121094 106.06514 143898.796875 106.072266 18210.890625 107.085464 82856.359375 107.092613 10426.69043 109.101181 30975.539062 109.108215 4204.35498 111.080505 5159.86084 115.05423 16879.640625 115.061546 2052.64502 117.057434 46360.421875 117.069237 11037.209961 117.076607 2440.875 118.065125 34589.730469 118.072395 4300.932129 119.072601 3657.565918 119.085571 52050.921875 119.092941 6756.731934 120.080795 148923.296875 120.088417 16905.980469 121.101318 41194.308594 121.108299 4941.878906 123.116768 13193.400391 127.054382 5212.59082 128.062073 4335.208008 129.070129 9094.211914 130.065201 121441.796875 130.07309 13803.459961 131.07309 80779.046875 131.083908 14664.0 132.080902 131854.296875 132.088791 16968.919922 133.101288 33850.53125 133.109268 4209.048828 134.09639 9326.958008 135.116913 14894.910156 135.124802 2071.336914 137.132599 2554.712891 143.072861 30144.339844 143.08287 4828.208008 144.081009 234395.40625 144.089188 27622.070312 144.109055 5960.083008 145.088165 14656.360352 145.101105 9941.095703 146.096466 80891.359375 146.104706 10660.110352 147.117249 12075.080078 149.132767 4359.506836 154.065109 2040.61499 155.085358 2707.781982 156.080658 14603.009766 156.089508 2325.170898 157.088867 29688.990234 157.098206 4099.583984 158.09642 25820.419922 158.105789 3963.667969 159.116302 7371.051758 160.112274 4797.928223 161.132324 6872.756836 168.081024 8586.964844 169.088776 9140.96582 170.096405 22270.689453 170.105164 3064.545898 171.104111 14427.480469 171.113403 2274.601074 172.11232 45262.46875 172.120972 6329.681152 173.117874 2331.793945 173.132187 4559.523926 174.127579 4954.987793 182.096436 5958.85791 183.104431 6181.180176 184.112167 15899.759766 184.121597 2368.791992 185.119766 2671.583008 186.12738 15129.75 186.13652 2666.876953 187.147873 2243.128906 196.112244 4431.976074 198.127899 9437.682617 199.14798 2996.725098 200.143448 5032.811035 210.12706 2207.360107 212.143829 6680.916992 226.158203 2180.813965 238.158493 2023.305054 END IONS BEGIN IONS TITLE=CCMSLIB00008851387 PEPMASS=354.136 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=IQAMDB NAME=Protopine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCc2c(C(Cc3c(C1)c4c(OCO4)cc3)=O)cc5c(OCO5)c2 INCHI=InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 INCHIAUX=GPTFURBXHJWNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851387 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851387 SCANS=1 130.064789 6158.242188 149.059418 9936.302734 178.077469 5242.700195 188.070343 23818.800781 189.078049 24916.630859 275.069336 5209.310059 354.13327 6939.90918 END IONS BEGIN IONS TITLE=CCMSLIB00008851388 PEPMASS=298.144 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=IQAMDB NAME=Pseudoanibacanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(C[C@]23[H])c(CN2CCc4c3cc(O)c(OC)c4)cc1 INCHI=InChI=1S/C18H19NO3/c1-22-18-8-11-4-5-19-10-12-2-3-14(20)6-13(12)7-16(19)15(11)9-17(18)21/h2-3,6,8-9,16,20-21H,4-5,7,10H2,1H3/t16-/m0/s1 INCHIAUX=IWRZCJCFXSVREX-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851388 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851388 SCANS=1 103.054428 3655.547119 105.069992 2215.581055 106.065369 13017.679688 106.072441 1813.019043 107.049324 8552.975586 107.056862 1204.253052 107.073212 15304.240234 107.079987 2075.573975 108.057068 9142.55957 108.064041 1469.386963 108.080978 944.947327 109.065071 1124.650024 115.054398 1626.577026 116.049515 4168.13623 117.057411 5299.066895 117.06459 907.96051 118.041611 2358.725098 118.065208 20945.189453 118.072334 3104.488037 119.049347 26187.169922 119.056305 4150.196777 119.0718 1187.203979 120.044662 6704.780762 120.055878 1643.885986 121.064728 6397.388184 121.072968 1209.192993 123.080437 5841.035156 123.088608 928.506226 130.065674 772.869873 131.049194 3015.64209 132.057617 1267.312012 133.052444 9276.569336 133.062698 1965.618042 134.060333 199917.59375 134.067871 25344.869141 134.084488 7043.458008 135.04422 858.612793 135.068146 343344.5 135.076004 35468.28125 135.093033 10348.530273 136.052094 21185.890625 136.059906 3193.725098 136.076584 2530.657959 137.060089 1044.574951 144.044159 891.155212 146.03656 3398.36499 146.060226 19872.910156 146.0681 3311.736084 147.044113 966.559509 147.068146 4632.862793 148.039368 3460.395996 148.075912 5163.251953 149.059982 813.64563 150.091797 2276.263916 151.075562 25459.449219 151.084045 4377.917969 151.103226 852.085388 152.062881 1064.146973 158.061035 768.223511 160.075989 2087.045898 161.04715 10409.549805 161.053604 1589.584961 161.058777 3209.187012 162.055161 32267.009766 162.063461 5183.97998 162.084839 929.755676 163.06337 1320050.0 163.092987 55777.710938 163.247925 753.370178 164.067886 4003.25 164.075836 762.270081 165.069901 1995.515015 166.077698 1003.603027 167.086792 806.878174 174.055313 1046.991943 175.063644 1124.844971 176.070877 19264.650391 176.080322 3090.210938 176.09288 755.549988 177.070099 770.504578 177.077911 2191.176025 178.076462 2018.661011 178.086502 356359.40625 178.095367 38525.800781 178.11441 11481.969727 179.087418 1004.61499 181.064499 1557.20105 183.068466 827.401428 189.07045 1065.255981 191.085709 1911.14502 194.073059 2046.608032 194.096725 2107.618896 195.080566 1264.494995 196.075958 2223.61499 197.083405 1267.697998 202.078018 2758.851074 203.085403 1321.19397 205.066116 1639.328979 206.073273 975.724609 207.080566 983.019592 209.095825 781.424072 210.066528 775.084595 210.091873 1763.754028 211.098618 923.193481 212.107651 2245.804932 214.08577 1361.630981 219.081009 1464.060059 220.076141 934.274292 220.088074 863.05481 221.084076 1340.869995 222.091766 5311.211914 223.075912 1877.781006 225.078476 1418.128052 226.121872 2084.253906 228.102356 2587.467041 236.10672 2576.326904 238.0858 1209.212036 238.124298 804.983398 239.095032 1548.285034 240.101944 6024.812988 240.112 1134.243042 249.079102 769.028503 250.086578 1426.214966 251.094299 1443.102051 254.117798 10294.339844 254.12941 1798.103027 264.100067 1106.156006 266.117004 926.25 267.089203 2569.114014 268.09726 2826.562988 282.112701 2293.736084 END IONS BEGIN IONS TITLE=CCMSLIB00008851389 PEPMASS=338.139 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=IQAMDB NAME=Pseudocolumbamine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam 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293.700195 233.05954 981.98877 234.068024 2588.468994 234.078247 707.947998 235.075089 1376.462036 235.081711 487.251312 235.08757 279.540192 236.044601 200.142395 236.082794 985.712585 236.090912 353.354706 245.059525 423.508209 246.066238 224.921707 246.070602 287.368286 247.075241 3294.88501 247.085281 933.670776 248.08493 277.92569 263.069946 368.324188 END IONS BEGIN IONS TITLE=CCMSLIB00008851391 PEPMASS=609.297 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=IQAMDB NAME=Pycnamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(CCN([C@]2([H])Cc3ccc(Oc4c(O)ccc5c4)cc3)C)c2cc1Oc6c(OC)c(OC)cc7c6[C@](C5)([H])N(C)CC7 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 INCHIAUX=DFOCUWZXJBAUSQ-FQLXRVMXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851391 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851391 SCANS=1 133.088318 1006.208984 137.05925 1195.040039 146.096542 2066.290039 151.075302 1427.995972 160.07608 1216.182007 161.082977 1414.287964 162.091202 2294.193115 174.091248 14082.240234 174.101517 1805.099976 175.099808 2013.620972 176.069992 1141.964966 176.106812 5914.191895 177.078522 1700.723022 188.106323 1481.749023 189.078537 1118.015015 190.085815 4014.251953 191.094193 3082.229004 192.102051 12471.669922 192.110687 1921.587036 204.101105 1373.703003 206.117096 1677.241943 213.091171 1100.371948 225.091599 1318.824951 239.107635 1312.973022 280.109436 1073.270996 320.127838 1163.833984 338.139954 1177.714966 350.139496 1946.230957 363.17038 1571.487061 365.148773 1132.792969 367.164185 1132.380005 379.166199 1011.109009 381.181122 23276.529297 381.194702 4022.915039 382.18396 1872.781982 386.174835 1237.563965 532.212769 1817.089966 534.228821 1045.381958 546.227173 1774.522949 548.207214 1347.762939 550.222839 1211.98999 562.221985 2486.988037 563.251892 1211.797974 566.25293 3130.549072 577.27179 1253.238037 578.254333 2515.373047 593.264526 1438.436035 609.295959 3805.4729 END IONS BEGIN IONS TITLE=CCMSLIB00008851392 PEPMASS=330.17 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=IQAMDB NAME=Reticuline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(C[C@]2([H])c3cc(O)c(OC)cc3CCN2C)ccc1OC INCHI=InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1 INCHIAUX=BHLYRWXGMIUIHG-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851392 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851392 SCANS=1 103.054253 7758.315918 107.048782 5498.888184 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195.080856 15702.19043 196.08844 7021.912109 197.060089 7473.768066 205.064865 5580.940918 206.073196 3731.121094 207.080963 14707.070312 209.060364 4206.00293 211.075531 3605.656982 223.075668 8028.080078 224.083786 10109.969727 241.086029 4636.212891 269.081635 4196.223145 END IONS BEGIN IONS TITLE=CCMSLIB00008851395 PEPMASS=342.17 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=IQAMDB NAME=Roemerialinone [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1C=C[C@]2(c3c(OC)c(OC)cc4c3[C@@](C2)([H])N(C)CC4)C=C1OC INCHI=InChI=1S/C20H23NO4/c1-21-8-6-12-9-15(23-2)19(25-4)18-17(12)13(21)10-20(18)7-5-14(22)16(11-20)24-3/h5,7,9,11,13H,6,8,10H2,1-4H3/t13-,20+/m0/s1 INCHIAUX=CSVKKCKGHNZGOJ-RNODOKPDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851395 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851395 SCANS=1 103.05439 6008.499023 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181.098465 5073.96582 182.072723 22179.210938 183.080704 7745.933105 188.070801 17575.490234 189.069626 6006.390137 189.078629 6229.545898 190.086411 18504.710938 191.085236 7278.458984 192.05687 8768.597656 193.064987 29569.769531 193.0746 4211.494141 194.07283 20173.599609 195.080566 45651.328125 195.090149 7209.669922 196.052414 4106.129883 196.088745 21478.080078 197.060135 6516.560059 197.096161 37155.308594 197.106125 6334.074219 198.067902 13422.75 204.10199 10407.910156 205.065353 11855.879883 206.073227 8011.083008 207.080536 20746.550781 208.088531 24306.630859 209.059799 59571.808594 209.069366 9432.594727 209.096039 19330.130859 210.067673 19599.900391 211.075104 7931.571777 211.112091 4692.905762 213.091309 16446.070312 219.080582 5046.230957 220.052322 5051.203125 221.059967 25431.019531 221.069611 4240.498047 221.096115 4176.466797 222.067368 9194.984375 223.075455 25620.900391 224.083466 31231.800781 224.093613 4778.188965 225.091171 51231.289062 225.101425 7827.435059 226.062485 11039.570312 235.075409 11124.179688 236.083633 11053.070312 237.054718 22883.830078 237.064407 4078.318115 237.091339 23250.949219 238.062408 10369.349609 239.106995 11736.799805 240.078201 4313.795898 241.086227 21478.289062 251.070877 7367.87793 252.078018 9020.504883 253.08609 24171.75 255.101913 6465.183105 265.086151 5796.546875 267.101593 4406.826172 269.081207 8073.433105 END IONS BEGIN IONS TITLE=CCMSLIB00008851396 PEPMASS=280.133 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=IQAMDB NAME=Roemerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1[C@@]2([H])C3=C(C(C=CC=C4)=C4C2)C5=C(OCO5)C=C3CC1 INCHI=InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 INCHIAUX=JCTYWRARKVGOBK-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851396 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SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Roemerolidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCC2=CC3=C(C4=C2[C@H]1[C@H](C5=C4C=CC(=C5)O)O)OCO3 INCHI=InChI=1S/C18H17NO4/c1-19-5-4-9-6-13-18(23-8-22-13)15-11-3-2-10(20)7-12(11)17(21)16(19)14(9)15/h2-3,6-7,16-17,20-21H,4-5,8H2,1H3/t16-,17-/m0/s1 INCHIAUX=ZGGXXOSROSMGGX-IRXDYDNUSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851397 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851397 SCANS=1 131.049347 6097.692871 141.070023 4910.298828 151.054398 18707.449219 152.062134 65503.71875 152.070496 7409.172852 165.070007 63001.050781 165.078735 9392.521484 166.077576 17073.099609 167.085571 35248.339844 167.093536 5182.332031 176.062119 50376.679688 176.07074 6952.562012 177.069962 77549.429688 177.078796 11033.290039 178.077682 18661.130859 179.085739 6687.662109 181.064575 20390.609375 181.074234 3052.762939 182.072922 5117.459961 189.069733 6717.155762 191.073105 4021.98291 192.080826 8137.069824 193.065125 4822.081055 193.08815 4244.579102 194.072601 28744.939453 194.082047 4689.869141 195.080429 65758.898438 195.089706 9563.318359 197.05983 6133.942871 204.080994 24185.869141 204.090454 4594.810059 205.064819 68873.898438 205.074341 8668.194336 206.06076 3104.6521 206.095825 3888.227051 207.080673 5604.917969 207.103928 3879.055908 208.111954 9642.089844 210.067108 5576.054199 218.096344 14275.169922 219.067978 3575.846924 220.075638 116995.796875 220.085342 14069.669922 220.107513 5088.327148 221.059799 6074.306152 221.083389 66484.921875 221.093292 8311.675781 222.068024 6959.704102 223.075302 55772.890625 223.098846 5405.09082 232.075439 6700.799805 233.059601 24835.689453 233.069046 3004.101074 233.083557 6662.314941 234.091248 31192.910156 234.10199 5556.253906 235.075211 3464.666016 235.099258 16334.570312 236.070755 9156.707031 236.106995 39187.441406 236.117416 6304.941895 247.099075 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249.05484 61894.121094 249.078674 63815.878906 249.089279 14578.099609 249.113983 3213.135986 250.086273 43086.238281 250.096664 5578.587891 251.070221 38630.179688 251.094116 7605.174805 252.042007 3828.11792 252.101791 13676.19043 260.070984 4125.464844 261.079895 13426.490234 262.086334 54714.429688 262.096802 8411.121094 263.069824 3919.712891 263.094208 41969.96875 263.104523 5665.684082 264.06543 11646.540039 264.077271 3074.233887 265.077362 42150.960938 265.109497 8532.044922 278.08136 6931.106934 279.090912 15886.610352 280.096924 85125.796875 280.107849 11924.349609 280.132019 3284.065918 END IONS BEGIN IONS TITLE=CCMSLIB00008851399 PEPMASS=328.154 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=IQAMDB NAME=Rurrebanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=C(C(=C2C3=CC=CC=C3[C@@H]([C@@H]4C2=C1CCN4)O)OC)OC 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193.08902 8022.358887 194.073181 30127.910156 194.096634 7775.550781 195.044571 9672.174805 195.080811 16954.800781 197.060394 5369.611816 197.097015 6781.157227 201.070557 11800.950195 202.078049 6138.500977 203.074173 6512.841797 203.085693 5615.602051 204.057144 6364.874023 204.081482 43266.03125 204.091217 5917.768066 205.065521 30527.199219 205.089386 16742.390625 206.097198 34184.429688 206.106339 5767.133789 207.081161 63257.890625 209.060364 11801.950195 209.096451 17192.980469 210.068054 50701.148438 210.077377 7932.548828 210.092331 6591.827148 216.081833 11113.980469 217.065475 13050.349609 217.089279 28546.5 217.099136 5373.630859 218.073761 10892.620117 218.097137 24155.789062 219.068329 13302.950195 219.081039 71283.976562 219.090866 8417.490234 219.104645 5500.200195 220.052826 12867.599609 220.076355 67921.867188 220.112457 7309.452148 221.060318 45270.199219 221.095825 7412.332031 222.092102 6620.323242 223.076401 13889.69043 224.08345 7157.165039 224.107483 6264.187988 225.091751 11570.679688 231.082581 5597.501953 232.076492 24411.070312 232.087967 6695.165039 233.060532 16387.570312 233.084305 60207.429688 233.094788 10983.419922 234.068146 13318.209961 234.092056 71509.882812 234.102264 9636.537109 235.075958 34479.519531 235.099869 28969.960938 235.109848 6661.916016 236.071182 19452.480469 236.107635 19825.589844 237.055313 7463.746094 237.079086 6031.400879 237.093033 24947.869141 238.063187 14398.209961 245.084564 9177.551758 246.092072 21060.699219 247.076187 11002.55957 247.10022 15498.94043 248.071548 24305.439453 248.083176 10990.129883 248.107803 12562.480469 249.05513 19763.980469 249.079147 31598.029297 249.091095 12363.730469 250.063171 10508.459961 250.087051 21858.320312 251.070862 9399.771484 251.09491 27406.589844 251.104996 6421.091797 252.1026 16673.75 253.086716 21742.380859 260.071167 9719.188477 261.079163 14287.730469 262.087097 20023.199219 263.070862 11053.360352 263.095032 28408.679688 263.106293 8831.333984 264.066193 13116.44043 264.078979 8303.821289 264.102753 16989.839844 265.074707 7329.616211 265.086823 9306.561523 266.057953 6086.248047 276.102997 10350.669922 278.082031 67214.390625 278.093628 9663.057617 279.102112 5131.069824 280.097839 10928.830078 281.08197 7778.666992 294.113403 9381.978516 END IONS BEGIN IONS TITLE=CCMSLIB00008851400 PEPMASS=332.095 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=IQAMDB NAME=Sanguinarine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[n+](cc1c2ccc3c1OCO3)c4c2ccc5c4cc6c(OCO6)c5 INCHI=InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 INCHIAUX=INVGWHRKADIJHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851400 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851400 SCANS=1 176.061371 14884.820312 189.069397 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265.085938 53025.25 266.057098 18003.130859 266.093811 12835.540039 267.101593 199771.40625 267.111938 26453.589844 269.080902 17389.130859 279.065247 151771.40625 279.076447 21895.529297 279.101715 20043.099609 280.07312 55621.28125 280.08432 10284.490234 281.080933 191472.90625 281.092224 24911.240234 283.096008 10869.0 293.080627 26282.230469 295.096741 168650.40625 295.107727 21430.160156 296.103973 15049.429688 END IONS BEGIN IONS TITLE=CCMSLIB00008851402 PEPMASS=388.175 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=IQAMDB NAME=Saxoguattine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(C(C1=CC=C(OC)C(O)=C1)=O)C2=CC(OC)=C(OC)C=C2CCN(C)C INCHI=InChI=1S/C21H25NO6/c1-22(2)9-8-13-11-18(27-4)19(28-5)12-15(13)21(25)20(24)14-6-7-17(26-3)16(23)10-14/h6-7,10-12,23H,8-9H2,1-5H3 INCHIAUX=SDAWDMSHWSTCIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi 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2259.312988 181.065262 2393.11499 183.043869 2511.858887 187.076431 1225.130005 191.070831 1053.406006 194.072525 1284.515991 195.080811 1062.946045 197.05954 6047.434082 198.068085 2344.177002 200.046188 1619.71106 208.051666 1898.800049 209.060013 1237.322021 210.068268 1375.917969 211.039978 2483.416016 211.075348 2163.960938 212.047211 1511.082031 212.083267 1158.162964 213.054321 1137.313965 215.070084 2431.059082 222.066895 1535.838989 223.075073 1747.447021 225.054718 11703.519531 225.065048 1763.879028 226.062302 4925.818848 227.070679 4523.192871 228.041824 4539.842773 236.047104 2197.968018 237.054474 1368.015991 239.070602 4401.24707 240.07811 7143.503906 241.08606 2324.366943 242.057373 1881.583008 243.065384 33379.640625 243.075912 5461.473145 251.070526 2917.679932 253.049698 21340.630859 253.060333 3138.11499 255.065048 4354.334961 257.080261 3404.291992 259.096741 1092.280029 268.073364 16994.929688 268.085571 2224.745117 270.08847 1211.904053 271.060272 23413.039062 271.070648 3800.250977 271.093719 1003.745972 283.096375 2134.240967 285.076874 1487.949951 286.083649 11676.769531 286.095306 2295.690918 301.107758 2342.6521 END IONS BEGIN IONS TITLE=CCMSLIB00008851403 PEPMASS=342.17 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=IQAMDB NAME=Sebiferine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1C(OC)=C[C@@]2(C(C(N(C)CC2)C3)=C1)C4=C3C=C(OC)C(OC)=C4 INCHI=InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15?,20-/m1/s1 INCHIAUX=DBPGJIUVRZHFCM-YQYDADCPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851403 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851403 SCANS=1 107.049248 6836.817871 141.069656 7431.46582 144.08075 7061.541016 145.088593 21519.679688 147.067993 6500.762207 151.075653 10805.959961 152.062042 12839.950195 153.069855 23642.689453 154.077484 7650.538086 155.085526 5376.38916 157.064804 5327.225098 162.091293 40560.511719 162.099152 7201.816895 165.069855 44976.449219 165.078369 7707.842773 166.077805 10958.919922 167.085434 14835.379883 168.057007 10553.040039 169.064819 14027.209961 170.07254 9082.783203 171.080444 14388.780273 174.090729 5677.936035 176.061966 8334.608398 177.069885 18635.449219 178.077606 16099.950195 179.085434 19472.25 180.056732 6629.805176 181.064789 74336.828125 181.073761 11825.990234 182.072952 32101.789062 183.080505 46536.269531 183.089706 7579.562988 184.052048 5648.76123 189.069901 18079.589844 190.07811 8636.923828 190.08606 41844.289062 190.094666 7869.791992 191.085541 12980.759766 191.093628 6725.848145 193.064743 24797.820312 194.072525 24721.279297 195.080551 29448.910156 196.05191 7155.670898 196.08815 8634.996094 197.059525 23885.160156 197.095642 14335.379883 198.067612 24672.740234 199.075317 51994.300781 199.08432 9373.388672 204.056427 8647.592773 205.065277 35312.171875 206.07309 11390.769531 207.080444 30734.599609 207.089935 6207.118164 208.08815 10037.459961 209.060333 20386.800781 209.096024 26497.740234 209.105835 5288.166016 210.06752 34800.230469 210.076874 7377.780762 211.075317 87929.632812 211.08522 11494.679688 212.082611 11495.639648 213.090897 16288.030273 214.098984 19574.259766 217.064896 6859.098145 218.072861 6626.62793 219.08049 32918.371094 219.089157 6637.998047 220.088593 5006.529785 221.059586 26834.720703 221.069641 5866.631836 222.067932 24294.910156 223.075409 13894.980469 224.083145 11279.549805 225.054596 6252.90918 225.090805 56478.109375 225.100113 10120.719727 226.062103 24534.859375 226.09874 22264.740234 227.070236 41233.980469 227.079254 7773.089844 233.059692 13099.160156 234.067673 10319.049805 235.075165 21536.410156 236.083221 7884.413086 237.090897 39279.230469 237.100525 8085.61377 238.062485 14053.240234 239.070282 13654.639648 239.106445 5162.689941 240.077728 6697.145996 241.085861 39058.5 241.095978 8453.12793 242.094025 15684.360352 247.075241 19581.599609 248.083313 6160.681152 249.055145 6641.056152 250.062714 7948.665039 253.085861 26351.480469 253.095993 5813.099121 255.065094 5621.621094 264.078156 5284.007812 265.085693 22643.779297 269.080872 6702.975098 281.080902 6614.644043 END IONS BEGIN IONS TITLE=CCMSLIB00008851404 PEPMASS=284.128 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=IQAMDB NAME=Sparsiflorine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)c2c3c(CCN[C@]3([H])Cc4c2cc(O)cc4)c1 INCHI=InChI=1S/C17H17NO3/c1-21-14-7-10-4-5-18-13-6-9-2-3-11(19)8-12(9)16(15(10)13)17(14)20/h2-3,7-8,13,18-20H,4-6H2,1H3/t13-/m1/s1 INCHIAUX=LTCVKUADFIKXMF-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851404 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851404 SCANS=1 115.05397 741.169312 127.054123 968.335571 128.061554 719.549988 139.054459 703.580383 141.069092 1159.573975 144.056458 1548.375 151.054184 4245.708008 152.061874 11948.639648 152.07019 1630.041016 153.069733 8066.36084 153.078049 1035.93396 157.06456 1830.374023 163.054169 3634.469971 164.062119 4143.958008 164.071808 590.023987 165.06958 10475.44043 165.078857 1339.333008 166.077377 1570.149048 167.08551 6121.421875 167.094772 1002.406982 168.056717 2986.76001 169.064209 846.463684 171.044312 620.179016 176.062271 6242.562988 176.072754 752.496826 177.069672 15761.969727 177.07901 2040.651978 178.077545 79574.726562 178.086578 9794.728516 179.085297 24524.529297 179.094025 2992.260986 179.111511 684.784607 180.088699 870.52948 181.064728 34880.160156 181.073517 5112.940918 181.095261 1010.125977 182.071609 983.160583 187.053757 1598.980957 188.061996 6326.439941 189.069794 84053.296875 189.079102 10063.790039 190.07695 5300.161133 190.088135 652.432983 191.086411 602.778015 192.056625 755.238525 194.072098 3475.303955 195.080566 9746.494141 195.090637 1397.005005 196.087769 2201.012939 197.058746 1110.082031 201.068573 827.420471 202.07753 639.046692 205.064636 22167.560547 205.074402 3362.570068 205.097198 635.701416 206.072403 9986.27832 206.081635 1165.410034 207.08017 23113.550781 207.089828 3537.650879 207.113068 644.076904 208.085892 586.263184 209.05864 1525.936035 210.067703 1027.967041 217.064346 8753.626953 217.074753 1489.334961 218.071991 2209.823975 218.078598 646.551392 223.075134 4670.058105 223.087296 582.540894 224.083313 2205.791016 233.059723 3920.456055 234.066986 2625.832031 235.07489 1649.82605 251.070587 601.891418 END IONS BEGIN IONS TITLE=CCMSLIB00008851405 PEPMASS=532.234 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=IQAMDB NAME=Staudine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c([O-])cc2c(C3=[N+]([C@@H]4C[C@](c5c(OC)cc(OC)c(OC)c5)([H])[C@@]3([H])c6c4c(OC)c(OC)cc6)CC2)c1 INCHI=InChI=1S/C31H33NO7/c1-34-23-8-7-17-28-20(19-14-26(37-4)27(38-5)15-24(19)35-2)12-21(29(17)31(23)39-6)32-10-9-16-11-22(33)25(36-3)13-18(16)30(28)32/h7-8,11,13-15,20-21,28H,9-10,12H2,1-6H3/t20-,21+,28+/m0/s1 INCHIAUX=ALJYWMMMJXIILE-BALWLHIASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851405 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851405 SCANS=1 208.077454 1146.21106 222.091629 2810.207031 234.092026 2177.333008 236.071228 6208.480957 237.0784 6837.384766 237.08905 1180.182007 248.072006 1640.819946 250.08699 9721.69043 250.099304 1362.641968 251.094681 5469.725098 251.104141 1026.427979 262.086517 11532.070312 262.098663 1575.312012 263.094452 2409.995117 264.064789 2264.816895 265.073822 26489.929688 265.085022 4760.060059 265.110077 6977.834961 266.077057 1384.560059 266.116608 1926.005005 267.127411 1005.778992 276.066193 1858.667969 277.073517 1596.776978 277.110107 74889.929688 277.121887 11871.370117 277.148926 2625.956055 278.081665 9556.535156 278.092529 1706.642944 278.116119 7251.309082 278.130188 1122.094971 279.089478 135193.5 279.100098 20488.609375 279.124023 5399.521973 280.097351 147960.796875 280.108002 19522.890625 280.133331 5381.838867 281.101196 8005.745117 281.111969 1931.264038 291.089264 17533.230469 291.100311 3036.176025 292.094879 2225.188965 293.068939 4947.12793 293.079468 1113.251953 293.105316 48902.449219 293.116516 8254.582031 293.140625 1818.630005 294.098083 1722.045044 294.113251 706846.8125 294.130096 48414.300781 294.152832 34586.21875 295.11673 41980.070312 295.12851 8105.398926 295.155731 1167.946045 305.068695 5351.181152 305.106049 5634.813965 305.117249 1131.302979 306.07605 2489.019043 306.113129 226323.59375 306.124115 28539.570312 306.148956 7169.532227 307.08432 70568.328125 307.095673 12629.019531 307.11795 21430.160156 307.128601 1657.265015 308.092529 463793.90625 308.103363 42496.359375 308.131989 22213.740234 309.095581 29600.789062 309.10788 5085.166992 309.125153 1174.916016 309.135468 1043.769043 320.092072 16732.779297 320.104248 2668.672119 321.097321 3069.570068 322.093353 1610.31604 322.108307 982819.875 322.119293 23071.099609 322.149841 47264.820312 322.328186 1074.192017 323.075958 1411.474976 323.096191 1201.628052 323.115936 877350.875 323.135345 61693.421875 323.157104 42994.378906 323.378021 1034.025024 324.11908 48774.730469 324.130554 9942.990234 324.15863 1501.603027 338.139496 489091.5 338.150696 42360.929688 338.180664 23331.960938 339.142548 30541.900391 339.155029 5796.803223 339.169739 1348.583008 339.235901 1130.55896 END IONS BEGIN IONS TITLE=CCMSLIB00008851406 PEPMASS=298.144 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=IQAMDB NAME=Stepharine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(C2(C[C@@]3([H])NCC4)C=CC(C=C2)=O)c3c4cc1OC INCHI=InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m1/s1 INCHIAUX=OGJKMZVUJJYWKO-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851406 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851406 SCANS=1 103.05407 9792.445312 104.061996 4995.765137 105.070129 6747.500977 106.065086 7533.437988 107.049057 15810.679688 115.053947 11063.830078 116.049385 3199.958008 117.057297 47132.019531 117.064674 6673.475098 118.065231 59701.71875 118.072617 7259.146973 119.049385 3576.513916 121.064476 10256.129883 127.054321 4918.288086 128.062149 5339.762207 129.057404 10400.75 129.068878 3539.228027 130.06517 26819.060547 130.072815 4260.387207 131.048935 9053.661133 131.073151 7923.605957 132.056961 4950.924805 132.080734 3671.547119 133.052216 5414.289062 133.064545 4438.795898 134.06015 27309.669922 134.069748 3787.540039 135.044052 7929.091797 140.061874 3035.187988 141.070084 12464.919922 145.052277 37426.03125 145.060867 5278.60791 146.060104 331857.8125 146.068375 25437.599609 146.088165 12028.509766 147.067139 6585.733887 148.075516 10508.25 149.059799 3032.275879 150.067627 10880.169922 151.054367 9221.693359 152.062119 58104.558594 152.069901 7828.147949 153.069901 29660.519531 153.078308 3713.944092 154.077621 6166.835938 155.085297 19962.179688 157.06514 3573.916992 158.059982 7617.314941 160.07579 217284.203125 160.084213 19571.980469 160.105164 8317.052734 161.047348 12497.570312 161.083481 39804.929688 161.092239 5890.441895 162.054764 12608.280273 164.061859 4231.227051 165.069901 149619.796875 165.078583 18620.349609 165.091187 13950.030273 165.099731 7037.145996 166.077805 51707.421875 166.086975 6880.416016 167.085571 91976.382812 167.094604 10955.580078 168.056854 19147.710938 169.064835 8798.076172 174.055038 40353.640625 174.063965 5701.449219 175.062546 12386.280273 176.062027 17390.400391 176.070526 25576.849609 176.079666 3580.407959 177.069855 42053.398438 177.078186 6951.805176 178.077652 84638.0 178.086578 9923.188477 179.085693 59346.121094 179.094757 7420.329102 180.056778 6833.382812 180.080841 3170.384033 180.091965 3876.052979 181.064804 33959.039062 181.073425 4710.672852 181.100739 4709.634766 182.072357 12000.790039 183.080322 39514.171875 183.08934 5884.337891 189.069839 18438.050781 190.077667 11851.709961 190.085953 15876.110352 191.085617 23496.289062 191.094559 3323.230957 192.093155 3040.335938 193.064774 12930.950195 194.072632 69894.65625 194.081909 7840.074219 194.096268 4264.120117 195.080475 114917.5 195.089676 13496.69043 196.051834 8477.43457 196.087479 4044.441895 197.059357 11131.769531 197.095917 4344.682129 202.077362 3264.373047 205.064713 19363.400391 205.074738 3083.134033 206.072617 10497.019531 207.080292 46588.320312 207.089859 7041.172852 208.088196 4825.169922 209.05957 5015.983887 209.0961 13576.410156 210.067825 7940.370117 210.104218 6340.210938 211.075272 38562.378906 211.084747 5069.14502 218.072281 3701.804932 219.080856 4539.378906 221.059753 13744.009766 221.0961 8346.601562 222.067749 9131.527344 222.090912 4109.645996 222.102768 4195.331055 223.075348 37964.488281 223.085571 6038.337891 225.091278 5061.36084 235.074585 6112.224121 237.090988 8422.928711 238.098694 4419.066895 239.070007 8944.038086 253.08609 3408.425049 END IONS BEGIN IONS TITLE=CCMSLIB00008851407 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Stepholidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(OC)cc(CCN2Cc3c(OC)c(O)ccc3C[C@]24[H])c4c1 INCHI=InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 INCHIAUX=JKPISQIIWUONPB-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851407 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851407 SCANS=1 103.054398 22730.560547 105.069923 17668.929688 106.065315 19263.089844 107.049416 18821.189453 107.073265 21460.929688 108.057152 32381.859375 115.054428 27532.330078 116.049744 7283.770996 117.057396 9028.790039 118.041679 7816.913086 118.065315 49344.011719 118.073051 6336.554199 119.049423 173791.5 119.056931 18824.259766 120.044655 11540.450195 121.064911 8843.078125 122.03653 17997.400391 123.04422 6807.583008 123.080658 16907.470703 131.04953 11791.280273 133.052719 13204.299805 134.06044 278246.1875 134.068237 27948.910156 134.087402 7157.542969 135.044373 8576.726562 135.068222 569329.875 135.075897 41889.839844 135.094833 21883.910156 136.052231 108941.898438 136.060089 12736.589844 136.074203 10546.509766 137.060059 48908.070312 137.067886 6343.908203 143.049652 13701.669922 146.036499 9910.091797 146.060486 44330.648438 146.068604 6280.03418 147.044708 6645.60498 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8107.914062 252.102432 24710.630859 253.086578 7471.253906 253.110916 7287.403809 254.081573 9472.022461 265.073456 15287.009766 266.081635 19379.050781 269.081543 7560.329102 269.105133 8908.925781 279.089844 6475.26416 280.096863 19087.429688 281.105011 36742.640625 281.115784 6564.918945 282.076477 25498.009766 283.08432 10222.410156 296.091949 9015.132812 296.128357 16769.810547 297.099823 20102.269531 298.10788 7151.291016 312.123322 19515.980469 END IONS BEGIN IONS TITLE=CCMSLIB00008851408 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=IQAMDB NAME=Steponine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc(CC[N+]2(C3)C)c([C@]2([H])Cc4c3c(O)c(OC)cc4)c1 INCHI=InChI=1S/C20H23NO4/c1-21-7-6-13-9-17(22)19(25-3)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21?/m0/s1 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1543.31897 277.086426 1061.52002 324.123444 1112.776978 END IONS BEGIN IONS TITLE=CCMSLIB00008851411 PEPMASS=338.102 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=IQAMDB NAME=Subsessiline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1C2=C(C=CC(O)=C2)C3=C(C1=NC=C4)C4=C(OC)C(OC)=C3OC INCHI=InChI=1S/C19H15NO5/c1-23-17-11-6-7-20-15-13(11)14(18(24-2)19(17)25-3)10-5-4-9(21)8-12(10)16(15)22/h4-8,21H,1-3H3 INCHIAUX=NXDWTJAHANXBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851411 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851411 SCANS=1 151.057068 1132.723999 154.068069 2694.524902 155.05188 978.826904 166.067596 2305.516113 167.075363 2090.01709 168.08403 988.342102 178.067963 3619.086914 180.083435 904.065918 181.054962 1719.682983 182.062881 17632.519531 182.071365 3404.082031 183.046951 1650.641968 183.070099 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248.10466 1119.125977 249.08168 4197.219238 249.092331 961.799988 250.05278 26195.970703 250.063187 5559.230957 250.088852 1396.297974 251.060547 50019.589844 251.069992 8076.120117 251.092529 2416.156006 252.068405 22732.580078 252.07782 4757.550781 258.058044 1080.76001 259.06543 1018.002991 260.073334 2921.268066 261.044922 1011.846985 262.052368 7790.305176 262.062897 1607.214966 263.060638 3519.231934 264.068451 4009.531006 264.079376 957.583313 265.040283 1789.89502 274.053223 1273.79895 275.060333 2590.070068 276.06839 11548.490234 276.079437 2126.073975 278.047577 8880.219727 278.058624 2150.229004 278.083954 989.766785 279.055359 22611.279297 279.065521 5193.330078 279.092499 1045.380981 280.063049 35304.941406 280.07309 7337.699219 280.09613 1747.921997 286.051971 1520.337036 288.068573 6661.303223 288.080017 1298.332031 290.047943 3171.561035 291.055542 7992.973145 291.066315 1578.703003 292.063141 4987.204102 292.075317 1161.511963 294.078827 1950.583984 302.047333 1586.490967 303.055267 1083.526978 304.063263 31558.789062 304.074249 6791.645996 304.101868 1611.608032 306.042419 26412.710938 306.079102 1841.014038 307.049927 16550.0 307.060974 3305.704102 308.057526 17649.589844 308.068481 4236.63916 308.097839 929.054871 END IONS BEGIN IONS TITLE=CCMSLIB00008851412 PEPMASS=356.149 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=IQAMDB NAME=Sukhodianine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)c([C@H]([C@@]2([H])N(CCc3c2c4c5c(OCO5)c3)C)O)c4cc1 INCHI=InChI=1S/C20H21NO5/c1-21-7-6-10-8-13-20(26-9-25-13)15-11-4-5-12(23-2)19(24-3)16(11)18(22)17(21)14(10)15/h4-5,8,17-18,22H,6-7,9H2,1-3H3/t17-,18+/m0/s1 INCHIAUX=RUNAFDLOXRYAAQ-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851412 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851412 SCANS=1 165.06958 14441.19043 177.070114 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8174.524902 235.075256 57345.128906 235.08577 8210.006836 235.099121 12445.580078 236.070465 18946.789062 236.082382 14499.080078 236.107101 20296.220703 237.054596 51839.820312 237.078552 9693.994141 246.091522 20575.539062 247.074936 8009.319824 247.099182 13218.919922 248.070297 11974.469727 248.107071 50888.300781 249.054718 12435.790039 249.078415 39588.539062 249.0896 10328.099609 249.114807 10364.339844 250.086426 30368.919922 251.070175 52019.378906 251.080429 7673.814941 251.093933 31280.460938 251.105118 7792.138184 252.078033 20149.259766 252.101776 46891.230469 252.112045 8696.325195 260.070557 14653.209961 261.078522 13457.820312 262.086182 72467.546875 262.096863 11157.759766 263.070038 20687.609375 263.093903 28155.630859 264.065277 11994.990234 264.078064 17826.869141 264.101807 116405.5 264.112366 15990.290039 265.049896 11874.549805 265.07309 35619.539062 265.085205 15306.959961 265.109833 10584.849609 266.093903 10074.139648 267.065186 32036.189453 274.086334 12811.0 275.093384 13888.320312 276.101898 62114.820312 276.112762 9199.265625 277.073242 24646.869141 277.10968 50435.078125 277.120148 8212.033203 278.080963 19118.009766 278.117798 13577.879883 279.065063 15598.230469 279.088745 18174.060547 280.096924 363803.1875 280.107513 37012.660156 280.135101 17058.140625 281.081299 7529.166992 289.073242 18364.029297 290.081146 42059.328125 291.088959 41497.191406 291.100769 7515.207031 292.096863 139544.90625 292.108307 19331.789062 293.068359 18843.570312 293.104492 13380.55957 294.111908 12038.290039 295.060577 13545.799805 303.089294 19677.929688 304.096832 25642.300781 305.104523 104115.398438 305.115936 15943.610352 306.075867 8454.488281 306.112305 55922.289062 306.123505 9400.337891 307.083893 18354.519531 307.120239 62325.898438 307.131439 11205.320312 308.091644 74210.226562 308.102814 12050.400391 321.099518 12754.5 322.107239 16392.060547 323.115173 16638.150391 END IONS BEGIN IONS TITLE=CCMSLIB00008851413 PEPMASS=354.17 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=IQAMDB NAME=Takatonine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)c(OC)c2cc[n+](C)c(Cc3ccc(OC)cc3)c2c1 INCHI=InChI=1S/C21H24NO4/c1-22-11-10-16-17(13-19(24-3)21(26-5)20(16)25-4)18(22)12-14-6-8-15(23-2)9-7-14/h6-11,13H,12H2,1-5H3/q+1 INCHIAUX=QEYACURRVKYESS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851413 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851413 SCANS=1 107.04892 980.868225 121.06517 11194.540039 121.072784 1496.509033 121.083786 363.81311 121.09127 372.147705 159.068726 565.263977 175.063736 1080.671021 189.078201 882.694519 190.087036 431.293488 203.058472 722.454712 206.095825 477.916809 214.08783 380.28479 224.108078 717.248596 225.11496 864.47168 234.091736 884.971985 235.100769 610.402893 247.100708 518.060303 248.107361 567.875916 249.115707 1125.91394 250.086136 449.630005 250.123352 1438.116943 252.10141 1108.998047 253.111298 1202.802979 262.123718 655.503723 264.103821 628.13623 264.139526 1709.821045 265.110138 680.481201 266.117737 796.583191 267.125397 485.677399 277.110077 953.988586 278.118835 1223.781982 280.097107 932.000305 280.136871 389.249603 281.105988 1216.793945 292.097412 438.658813 292.131927 693.676819 292.136383 1273.577026 294.114014 1421.958008 295.119751 1033.776001 295.123505 457.666992 296.128937 2894.126953 296.140503 539.905579 306.113525 422.984009 308.129913 931.544006 310.144775 1461.968018 310.15155 472.810211 320.130768 595.936707 322.10495 485.459412 322.109711 1749.838989 324.123627 2667.018066 324.137878 429.055298 336.125 798.316589 338.137238 442.688812 338.141602 649.914917 END IONS BEGIN IONS TITLE=CCMSLIB00008851414 PEPMASS=356.186 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=IQAMDB NAME=Tetrahydropalmatine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc(CCN2Cc3c(OC)c(OC)ccc3C[C@@]24[H])c4c1 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1 INCHIAUX=AEQDJSLRWYMAQI-QGZVFWFLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851414 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851414 SCANS=1 103.054306 9078.494141 104.062317 3468.695068 105.069969 13568.209961 105.077614 2081.197998 107.0495 8296.068359 118.041451 3472.113037 118.065384 3485.26001 119.04911 6181.495117 119.073074 2075.675049 120.057312 3955.404053 121.064682 10374.860352 122.072868 2187.459961 130.064896 5202.836914 131.049225 3575.896973 131.073044 66400.453125 131.080994 7728.219238 132.079803 2623.048096 133.052277 2056.195068 133.064804 6312.367188 134.072632 10520.230469 135.044098 11695.889648 135.080368 3315.466064 136.051849 2177.11792 146.060928 4653.339844 147.067978 17714.220703 147.075958 2809.406982 148.051727 5682.795898 148.07579 99125.046875 148.084335 9375.907227 149.059799 3766.02002 149.079147 2611.938965 150.067764 35570.179688 150.075958 4467.276855 151.075424 6787.080078 159.068115 25346.720703 159.076706 3477.216064 160.076035 13514.19043 161.083221 4693.526855 162.055496 2836.729004 165.090942 20837.730469 165.099701 2628.339111 174.054932 4822.51123 176.070648 145449.59375 176.079651 15971.320312 176.101242 5486.578125 177.078568 99977.523438 177.08754 12042.570312 178.081406 2226.49292 190.086395 12957.55957 192.102005 200177.09375 192.111221 22095.339844 192.134369 7386.26416 193.105087 4179.722168 249.090912 2077.802979 264.101868 2237.400879 296.127167 3341.153076 306.112885 2876.541016 322.14502 2158.844971 324.123322 3615.576904 340.153625 3251.073975 END IONS BEGIN IONS TITLE=CCMSLIB00008851415 PEPMASS=623.311 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=IQAMDB NAME=Tetrandrine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(CCN([C@@]2([H])Cc3ccc(Oc4c(OC)ccc5c4)cc3)C)c2cc1Oc6c(OC)c(OC)cc7c6[C@@](C5)([H])N(C)CC7 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851415 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851415 SCANS=1 121.064735 4352.555176 135.0802 3862.445068 137.059479 7279.990234 143.04863 3252.625 144.08049 3315.201904 145.064148 3235.376953 145.088348 8017.333984 146.096283 24908.220703 146.104584 3453.076904 148.075165 3762.425049 151.075256 6357.130859 159.080109 3346.827881 159.103973 4162.529785 160.075439 6311.368164 161.083878 4922.701172 162.091187 25807.589844 162.099869 3696.458984 163.074875 3128.716064 174.091217 127049.601562 174.100357 15672.339844 174.119431 4476.774902 175.074997 4628.648926 175.098343 13865.759766 176.070633 3326.712891 176.106628 31055.369141 176.116074 5147.01416 177.077759 3961.185059 178.085617 4758.756836 188.106491 4685.871094 189.11467 4001.995117 190.086029 22771.759766 190.095703 3608.666016 191.093933 33586.339844 191.102585 5464.603027 192.101471 18194.890625 204.101715 10711.900391 206.117538 5520.76416 213.090805 5963.729004 227.106659 10452.160156 237.090729 4617.611816 239.10675 7621.337891 241.121887 5337.62793 251.106583 4643.73877 252.114136 3715.396973 253.121689 4037.604004 267.101562 4488.589844 279.100739 4879.466797 281.116699 5065.587891 294.125153 7070.647949 310.120453 6227.10498 320.127289 5380.854004 322.144592 3937.158936 334.142731 3981.362061 335.137665 4137.192871 335.150848 4007.197021 338.138275 8935.573242 340.153473 6790.369141 348.146973 3450.38501 349.154022 5929.354004 350.138519 9579.853516 352.154724 3124.7229 353.185791 3597.360107 354.168823 3223.956055 363.169891 13483.160156 364.177521 6366.478027 365.185303 9344.405273 366.157806 4481.75 366.168365 5391.120117 379.165131 3177.883057 381.180786 214087.0 381.192261 26181.5 381.220642 10196.030273 382.183868 6742.240234 383.196655 4571.768066 395.19632 3088.920898 399.159332 4189.055176 400.190948 6112.728027 485.243011 3258.218018 534.227173 7414.694824 546.227539 7854.437012 548.243286 5292.823242 549.227051 5413.169922 550.2229 4647.016113 560.242859 14045.379883 562.222351 9004.666992 564.237732 7267.869141 576.237488 13640.089844 576.252319 3543.802979 577.269043 6200.265137 578.253479 3803.563965 580.268494 15783.160156 580.285522 3486.572998 591.2854 6865.347168 592.268982 13434.19043 592.285034 3383.093994 593.264526 6258.88916 607.27948 9949.806641 623.311523 23640.859375 END IONS BEGIN IONS TITLE=CCMSLIB00008851416 PEPMASS=653.321 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=IQAMDB NAME=Thalidasine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]1(Cc2ccc(OC)c(Oc3ccc(C[C@@](N(C)CC4)([H])c5c4c6c(OC)c(OC)c5)cc3)c2)N(C)CCc7c1c(O6)c(OC)c(OC)c7 INCHI=InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 INCHIAUX=SVQMVSCWYACSCP-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851416 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851416 SCANS=1 108.080673 6885.332031 159.104355 9133.613281 174.091354 18154.529297 175.099426 6953.01123 176.107056 5315.858887 187.099442 6312.11084 189.078079 5457.532227 190.086487 34540.519531 190.095932 5179.193848 192.101822 18529.789062 202.086273 8855.621094 204.101898 49561.679688 204.110992 7482.546875 205.109894 8150.937012 206.081161 31781.150391 206.117752 39023.519531 206.127258 5132.50293 220.097321 11271.580078 221.104675 8453.024414 222.112488 5866.195801 227.106796 15029.509766 284.091614 7256.817871 336.123383 10709.950195 350.138702 9810.948242 352.154083 10279.169922 364.154327 12972.69043 365.149506 27675.980469 365.161163 16398.880859 368.149536 19494.060547 379.165344 43997.398438 379.178955 6954.503906 380.148956 9378.960938 380.172028 8305.200195 393.180908 6793.004883 395.196594 29798.230469 395.210083 5654.974121 396.167999 10422.379883 411.191864 199451.5 411.20401 25125.060547 411.233826 9016.544922 412.195068 11138.150391 535.210754 5611.936035 546.226807 5749.48291 547.21167 7377.035156 560.243286 9235.686523 564.238708 8659.308594 576.238525 25378.839844 576.253967 6376.722168 578.254089 12151.070312 580.233337 9232.619141 590.253723 23305.099609 592.233826 11347.969727 594.248047 10603.950195 606.248108 6048.99707 607.280884 19164.570312 610.280212 11678.919922 621.296387 10754.959961 622.280151 17697.029297 622.297424 5278.121094 623.276672 5100.955078 653.322937 50011.410156 END IONS BEGIN IONS TITLE=CCMSLIB00008851417 PEPMASS=669.316 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=IQAMDB NAME=Thalifaricine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c(CCN([C@@]2([H])Cc3ccc(Oc4c(C[C@]5([H])N(CCc6c5c7c(OC)c(OC)c6OC)C)c7cc(OC)c4O)cc3)C)c1 INCHI=InChI=1S/C39H44N2O8/c1-40-14-12-22-17-31(44-3)30(42)19-25(22)28(40)16-21-8-10-23(11-9-21)49-36-27-18-29-33-24(13-15-41(29)2)37(46-5)39(48-7)38(47-6)34(33)26(27)20-32(45-4)35(36)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29-/m0/s1 INCHIAUX=NSUCANVLELVCPO-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851417 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851417 SCANS=1 137.058838 1262.208984 143.049438 2217.693115 148.076035 961.814697 151.075729 899.973389 160.075195 1482.166992 163.075562 717.795715 174.092239 635.522522 175.074722 3006.041992 177.078522 5791.915039 177.088593 1134.175049 178.085632 995.633423 190.086105 1132.31897 191.094406 752.013489 192.101944 87329.226562 192.111511 10495.330078 193.106247 2165.615967 206.117706 1492.494019 237.09079 686.945374 249.091049 1829.064941 250.098694 1166.853027 252.11525 863.845825 253.084259 716.394714 263.10553 964.762512 265.08609 1370.494995 266.093567 1758.889038 267.102295 911.048401 268.108368 839.878723 277.085083 1370.008057 278.093719 2291.930908 279.100891 1468.358032 280.109406 3044.531006 281.080963 2022.786987 281.116364 1659.401978 282.119415 678.797424 292.108307 786.034424 293.116943 1426.079956 294.089081 729.345703 294.125275 1590.250977 295.098053 2946.626953 296.104858 3015.945068 297.11322 659.669678 297.132416 908.324524 309.11203 11552.620117 309.125122 1979.535034 310.118622 2881.725098 311.12674 1519.203003 312.100769 600.871216 312.137451 904.158081 323.130402 691.554199 323.156403 801.381287 324.098511 1634.853027 324.135468 10108.75 324.147858 1680.375977 325.10733 1103.796997 325.137634 660.93042 327.120605 935.710815 337.143738 788.998718 338.139496 602.707397 339.12262 1095.369995 340.135986 1004.153992 417.132538 1287.677979 432.161407 871.134583 551.188965 694.081726 552.19574 710.50708 564.219727 909.499695 565.183533 617.68988 566.202698 1058.5 577.183044 906.824524 577.229126 662.700012 578.199036 618.271973 580.204895 2263.615967 594.202148 1351.785034 595.227173 1156.399048 596.222168 2206.574951 608.2229 1339.112061 609.223633 653.48468 610.233643 1538.944946 610.247925 741.594971 621.25177 944.778687 624.244141 717.050415 638.273315 1523.397949 639.260986 6862.315918 653.275024 1114.876953 669.306763 1941.962036 END IONS BEGIN IONS TITLE=CCMSLIB00008851418 PEPMASS=208.097 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=IQAMDB NAME=Thalifoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(C(N(CC2)C)=O)c2cc1OC INCHI=InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3 INCHIAUX=WPKMGEQXTYQXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851418 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851418 SCANS=1 101.037529 379.980499 102.046478 2197.00708 102.054382 350.033295 103.053833 5926.48291 103.060326 1213.639038 103.076981 216.070602 104.02562 1239.255005 104.049408 2696.312988 104.056625 602.335083 105.033279 7021.280762 105.03994 1203.286987 105.057892 649.512329 105.070396 729.727173 105.07592 325.632294 106.041176 4411.48584 106.049263 664.869812 106.064598 1316.411987 106.070976 250.919998 107.049095 83350.90625 107.055847 11349.179688 107.071503 4636.931152 108.020332 706.680725 108.045044 537.878906 108.056915 18348.109375 108.064247 3631.333008 108.072983 637.179199 108.080612 12374.94043 108.08712 1903.053955 108.103043 766.783081 108.113708 256.784485 108.124626 240.411896 108.135361 245.133804 109.028343 1089.062988 109.035995 204.129807 109.051376 233.946396 109.065025 423.722687 109.089119 285.667694 110.036003 702.095581 110.059921 603.009827 111.044769 230.081604 114.033371 278.066193 115.053909 226.443802 116.049255 497.100891 117.033928 3892.041016 117.041061 664.351624 117.058624 1084.999023 118.041367 8063.203125 118.048286 1499.990967 118.065262 4036.455078 118.079361 205.883499 118.083199 235.9776 118.090118 228.734802 119.048996 12535.320312 119.056282 1851.062988 119.072273 823.042786 120.04496 549.0 120.057076 2048.610107 120.062775 534.581299 120.080658 1624.027954 121.028412 20010.339844 121.035515 3101.741943 121.052368 1763.374023 121.064018 1315.266968 121.071983 439.785706 121.077652 311.160706 121.086494 290.758606 122.036324 12056.5 122.043678 1950.735962 122.060333 2513.532959 122.084984 278.086487 122.096779 217.587906 123.044159 1885.708008 123.052315 309.446594 124.051445 766.156982 128.050232 240.585602 130.064697 1104.709961 130.071686 347.4711 131.03569 253.563293 131.073807 346.715393 132.044388 3641.0271 132.053299 687.913818 133.027771 845.080811 133.05246 3036.695068 133.061432 686.854919 134.036392 7181.216797 134.04451 1201.000977 134.059982 1640.954956 134.068512 285.145203 135.03157 258.682587 135.044128 6906.670898 135.052216 1273.300049 135.069336 854.018982 136.016235 261.715088 136.051804 13507.049805 136.05986 2178.596924 136.075714 47346.339844 136.083054 7910.666992 136.102295 2021.447021 137.05957 1321.499023 137.079193 362.0401 137.084778 492.055603 144.044846 323.135895 145.028625 301.877014 146.036606 561.479919 146.041931 214.022293 146.061829 6400.104004 147.045395 566.524475 147.067871 11712.19043 147.075699 1878.911011 147.093567 438.295898 148.03894 476.377289 148.075592 3330.73999 149.047211 1185.150024 149.059784 3527.381104 149.067673 634.504822 150.031464 878.343872 150.054962 1365.614014 150.063126 247.137497 151.039886 230.239899 151.075134 528.722412 158.059799 1523.618042 158.067947 359.001587 161.046661 531.312927 162.03302 225.416794 162.054413 306.337799 162.063522 228.820694 163.039185 250.238907 163.06131 396.001709 163.066833 207.329498 164.070541 13761.290039 164.07901 2483.333984 164.0923 466.470886 164.100082 610.578186 165.05365 365.410187 165.079041 997.749329 174.056 390.202911 175.06282 1126.541016 175.071365 315.360992 176.070007 608.948975 176.077591 290.068207 177.042175 665.194519 192.066284 664.468018 193.072433 756.052307 193.081955 267.042694 END IONS BEGIN IONS TITLE=CCMSLIB00008851419 PEPMASS=639.305 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=IQAMDB NAME=Thaligosine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1[C@](Cc2ccc(Oc3c(OC)ccc4c3)cc2)([H])c5c(Oc6c(OC)cc(CCN7C)c([C@]7([H])C4)c6)c(OC)c(OC)c(O)c5CC1 INCHI=InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 INCHIAUX=QAFGBLDGRLFICB-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851419 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851419 SCANS=1 121.064331 1351.297974 145.089218 1445.838989 146.095566 2321.240967 146.102188 1027.313965 151.075439 1082.02002 159.103668 2148.1521 160.075272 1400.60498 161.082611 1150.962036 162.091461 5397.48584 174.091385 10517.660156 174.1008 1430.267944 175.075684 1094.666016 175.099014 1358.05603 176.070465 1294.978027 176.106857 4542.101074 177.07872 2785.937988 189.115326 1339.75 190.086426 6744.382812 190.095825 1356.305054 191.069702 2130.772949 191.094131 8452.266602 191.103714 1521.430054 192.101776 17104.169922 192.110931 2492.079102 204.101883 3635.589111 205.087234 1237.517944 206.081375 2253.592041 211.076141 1539.379028 213.091064 2754.810059 220.096939 3201.702881 221.103363 1181.062988 222.112701 2327.616943 225.091339 1373.041992 227.106812 3190.650879 234.111389 1556.947998 236.088928 1583.26001 236.12883 1026.253052 239.106186 1473.207031 241.12146 1318.112061 253.085129 1357.678955 265.085815 1681.144043 267.101105 1278.396973 268.109131 1245.618042 280.109711 1102.447021 336.123688 1025.411987 350.136627 1016.911987 356.148621 1077.214966 365.147949 1035.354004 366.133484 1594.140991 370.163727 1277.71106 379.165253 2152.616943 384.158569 1454.895996 397.175568 9928.100586 397.189697 1645.041992 400.191772 1367.118042 411.191711 4342.130859 416.185303 1780.098999 519.179749 1173.296997 537.1922 1039.437988 538.220398 1988.494019 548.20636 1614.046021 550.22113 1061.209961 562.222839 1920.131958 566.217834 3337.416016 576.236389 1524.967041 578.217651 3039.344971 578.229004 1287.738037 580.234924 1534.858032 582.248962 3100.804932 592.232422 3641.690918 594.247864 1620.546021 596.265442 1376.899048 607.278931 1161.170044 608.264221 1866.956055 609.257385 1086.144043 623.273621 1519.156006 639.307861 3178.810059 END IONS BEGIN IONS TITLE=CCMSLIB00008851420 PEPMASS=609.295 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=IQAMDB NAME=Thaliphylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc([C@](N(CC2)C)([H])Cc3ccc(Oc4c(OC)ccc5c4)cc3)c2cc1Oc6c(O)c(OC)cc7c6[C@@](C5)([H])N(C)CC7 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-31(42-4)21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 INCHIAUX=XHVRQOOXGBHNFA-VMPREFPWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851420 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851420 SCANS=1 121.06517 6571.494141 137.05986 9830.99707 145.088776 18345.060547 146.096359 16625.189453 160.075684 5842.487793 161.083939 7630.893066 162.091446 22081.929688 174.091461 144419.296875 174.100342 18813.019531 175.07547 5085.904785 175.099121 14649.719727 176.070709 9827.386719 176.107101 157756.0 176.11586 19778.449219 177.078308 8950.766602 178.086273 9622.508789 188.107071 5441.937988 190.086349 29145.490234 191.094131 53260.789062 191.103348 7833.342773 192.102097 75435.507812 192.110901 9295.862305 206.081406 8117.379883 208.095764 11227.540039 213.091248 8969.254883 227.106949 24337.460938 237.091141 8169.209961 239.106735 6994.580078 241.122025 6847.223145 251.106461 6735.780762 265.085754 8997.027344 267.101654 6027.941895 280.110596 28818.759766 296.104675 8188.395996 308.128052 9858.657227 310.14389 10803.05957 324.122864 6920.849121 326.138733 7543.871094 338.139221 5921.043945 349.154572 5329.503906 351.170319 30605.480469 351.182892 6125.27002 352.15448 9049.286133 359.16394 7909.875 365.151947 5000.13623 367.166443 126373.898438 372.135559 8925.254883 381.180359 5866.152832 382.18869 11824.040039 384.159607 7129.923828 385.143494 5441.374023 387.159027 47093.480469 400.191132 15880.049805 520.213684 5005.207031 530.196106 8247.194336 532.211792 8243.774414 534.229431 5393.020996 535.211182 5258.569824 546.227539 39558.910156 550.22467 5838.063965 562.224304 17849.259766 563.229614 5654.223145 566.255798 31050.490234 578.253418 22109.990234 593.264343 5506.452148 609.295837 43310.640625 END IONS BEGIN IONS TITLE=CCMSLIB00008851421 PEPMASS=342.17 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=IQAMDB NAME=Thaliporphine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc2c(C[C@]3([H])N(CCc4c3c2c(O)c(OC)c4)C)c1 INCHI=InChI=1S/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 INCHIAUX=SAERKXUSZPTMCQ-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851421 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851421 SCANS=1 152.061935 2998.35498 165.069656 28741.419922 165.078323 4339.075195 166.077057 3043.490967 167.085785 4442.407227 176.061813 10161.30957 177.070404 12669.099609 178.07756 22256.339844 179.085266 19491.470703 179.094269 3470.279053 180.092209 3514.237061 181.064484 6486.901855 182.072922 4501.234863 189.069763 35390.179688 189.079254 4794.414062 190.077408 26383.199219 190.086166 3890.358887 191.08548 20017.140625 191.094955 3095.087891 193.064682 36301.519531 193.074341 5191.181152 194.072723 9119.439453 195.08017 4793.608887 197.096237 3461.519043 201.06987 14354.650391 202.077362 7527.059082 203.085312 3063.965088 204.056747 13980.69043 205.064407 39512.621094 205.073654 6605.077148 206.072128 12114.990234 207.080246 74143.5 207.089661 10139.730469 208.087753 25550.599609 209.095673 9608.167969 210.067459 5929.214844 217.064468 11338.419922 218.072662 11512.290039 219.080109 22203.449219 219.0905 3399.166016 220.087906 13876.730469 221.059601 36499.289062 221.069504 5032.915039 221.095123 3410.73291 222.066467 4064.305908 223.074554 3395.550049 224.082489 2953.646973 225.090729 10224.870117 233.06012 29446.769531 234.066574 6270.650879 235.075317 30072.519531 235.085617 4191.308105 236.082993 22785.349609 236.093185 3736.269043 237.090378 11179.509766 238.062668 2857.5 245.059433 2892.003906 246.067566 2699.946045 247.075439 10606.030273 248.083038 12936.519531 249.054443 12485.549805 251.10675 17935.349609 251.116455 2975.939941 253.086227 6274.730957 263.069733 4511.251953 264.077667 7958.46582 265.085876 11539.830078 281.080383 2663.575928 END IONS BEGIN IONS TITLE=CCMSLIB00008851422 PEPMASS=312.159 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=IQAMDB NAME=Thebaine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(OC)=CC=C3C1C5 INCHI=InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13?,18-,19-/m0/s1 INCHIAUX=FQXXSQDCDRQNQE-XQGIULPISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851422 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851422 SCANS=1 115.054359 576.763 141.069733 1247.977051 151.054565 1371.759033 152.061951 6537.681152 152.069824 853.099426 153.069901 2282.408936 153.078186 515.251221 154.078445 865.230713 164.061447 819.761719 165.070084 5524.12207 165.080658 655.492798 166.077423 2103.253906 167.084991 1120.457031 168.056259 595.772888 169.06546 1366.859009 176.061966 2726.451904 177.069885 4438.291992 178.077576 9345.614258 178.08493 1694.437012 178.088303 1050.954956 179.084702 1601.07605 180.056946 3209.174072 180.067703 517.80481 181.064835 2749.599121 182.072006 687.956482 183.08075 933.840271 189.069794 9007.227539 189.080597 1354.215942 190.077087 3679.852051 190.086288 949.448608 191.084808 1661.381958 192.056763 877.010986 193.064758 926.807007 194.0728 1726.262939 195.080521 4760.983887 195.090073 1015.276978 196.0522 864.273621 197.059525 1328.490967 201.070297 731.052979 202.077225 1781.057007 202.086349 565.552185 204.080551 555.775513 205.064896 7727.086914 205.073242 1283.253052 205.076691 812.282471 205.087448 845.017822 206.072647 2792.487061 206.083298 668.23877 207.08107 1137.725952 208.051773 1125.573975 209.059357 1904.973022 209.095459 874.932373 210.0672 974.739014 211.07547 1051.313965 217.064224 1138.952026 218.072403 3312.799072 218.083603 711.481812 218.097183 789.373718 221.05896 2710.531006 221.095093 694.708191 222.06781 947.340027 222.090485 751.317688 223.075119 1407.432983 233.059723 1068.904053 233.085373 518.165527 234.067169 1091.92395 235.074966 1100.265991 236.046738 18146.599609 236.056183 3454.25293 236.073334 831.025818 236.082657 734.556885 236.106125 617.947021 237.054642 500.34021 239.069397 1542.21106 248.10791 525.148621 251.070068 4754.762207 251.080887 1189.890991 251.094788 527.544678 END IONS BEGIN IONS TITLE=CCMSLIB00008851423 PEPMASS=577.269 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=IQAMDB NAME=Tiliacorine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=C2C=C(C[C@]3([H])N(C)CCC4=C3C=C(OC5=C(C(OC)=CC(CCN6C)=C5[C@]6(CC7=CC2=C(OC)C=C7)[H])O8)C8=C4)C=C1 INCHI=InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28+/m0/s1 INCHIAUX=DQIJJKSVYLLDQW-WUFINQPMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851423 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851423 SCANS=1 160.07605 3801.108887 162.091187 3133.968018 174.090988 4078.205078 195.080383 4940.401855 213.0914 6268.854004 225.09079 6816.362793 227.106934 15145.740234 239.106445 4824.787109 265.085663 3473.410889 266.116943 3161.062012 277.08551 3604.823975 278.08078 3175.251953 278.116791 3202.64209 280.096832 4252.490234 281.104492 3685.97998 292.097595 8703.896484 293.104736 5594.807129 294.112366 52661.460938 294.123566 9573.342773 295.120087 12244.049805 296.127319 4267.168945 304.096741 7399.99707 305.104248 5457.851074 306.112335 12225.69043 307.12027 5541.854004 308.128448 20104.630859 308.139496 3099.541016 309.135864 32253.560547 309.14743 6625.00293 317.104065 3026.49707 318.112885 6657.263184 319.12027 9016.844727 319.144165 9676.75 320.128204 38481.699219 320.139313 5963.619141 321.123932 4311.651855 321.134644 6197.158203 322.143341 9178.507812 323.139191 4341.006836 323.150269 4165.958984 332.128113 9553.666016 333.123077 4237.373047 333.13559 3811.779053 334.143555 17502.259766 335.138977 97365.0625 335.150482 15420.469727 335.175873 3723.684082 336.14267 4650.486816 337.154358 37233.101562 337.166229 7740.353027 349.154968 21066.310547 350.162018 6037.758789 351.170807 4739.578125 488.162476 3052.498047 488.185822 4735.118164 491.185608 3183.5 498.169556 3517.333008 500.18573 9443.901367 502.201294 11434.429688 503.185181 7836.813965 503.205688 4242.223145 504.180878 5094.538086 504.216217 3449.720947 514.200928 17884.939453 515.208435 3566.73291 516.179993 14989.480469 516.21698 4924.731934 518.19635 16919.900391 518.211243 3032.487061 518.232483 4355.612793 519.203369 5222.230957 520.211609 16232.169922 530.196106 59626.660156 530.212585 12078.469727 531.20343 13841.490234 531.223145 4562.272949 532.21228 12144.299805 534.227783 24311.900391 544.212524 7448.870117 545.218201 3067.403076 545.243774 16484.160156 546.227417 36998.070312 546.242737 9764.228516 547.223755 10175.719727 548.24292 18332.019531 561.238525 20941.349609 577.269836 68713.132812 578.272034 3554.162109 END IONS BEGIN IONS TITLE=CCMSLIB00008851424 PEPMASS=577.269 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=IQAMDB NAME=Tiliacorinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=C2C=C(C[C@]3([H])N(C)CCC4=C3C=C(OC5=C(C(OC)=CC(CCN6C)=C5[C@@]6(CC7=CC2=C(OC)C=C7)[H])O8)C8=C4)C=C1 INCHI=InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1 INCHIAUX=DQIJJKSVYLLDQW-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851424 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851424 SCANS=1 148.07576 5344.172852 160.076111 4997.852051 161.083755 4116.824219 162.091522 4141.703125 174.091583 5419.758789 188.070282 3084.387939 190.086594 3327.063965 192.102005 4260.5 195.080597 8513.275391 204.101761 4993.808105 209.096558 4236.637207 211.075623 6425.133789 213.090988 11246.820312 225.090942 12583.25 227.106918 26375.669922 227.11673 3976.824951 237.090958 3707.074951 239.106583 6612.278809 241.086334 3755.512939 241.122284 4631.374023 249.091202 3970.675049 251.107315 3465.016113 253.085648 3470.780029 263.106995 4416.98877 265.085754 6596.605957 266.11795 8174.437012 267.10083 3692.832031 276.102295 3453.072998 277.085846 8728.75 277.109802 3495.537109 278.081512 4077.047119 278.118408 8837.412109 279.101624 6609.327148 280.097382 5834.762207 280.133331 9268.28125 281.104401 5654.867188 289.109436 3656.555908 291.101685 6888.631836 292.096436 10729.519531 292.132996 3872.993896 293.105011 10102.759766 293.116425 3527.306885 294.112732 77286.578125 294.123749 12529.080078 294.148376 3214.312988 295.120148 23867.050781 295.131378 4134.528809 296.128082 6850.186035 303.101562 3280.978027 304.097412 9096.743164 304.134186 3560.818115 305.104828 7903.820801 305.116425 3149.435059 306.112518 22670.830078 306.124695 3801.759033 307.120026 11835.19043 307.144379 4813.083008 308.128082 31541.779297 308.138916 5675.72998 309.136078 91386.78125 309.14801 12891.160156 309.176178 3495.937988 310.141296 4988.416992 317.104126 4585.470215 318.112274 11749.259766 319.120331 17048.140625 319.144196 15829.030273 320.115448 4661.888184 320.128204 72989.65625 320.139618 12544.969727 320.168091 3135.75 321.123749 6267.716797 321.134949 12323.570312 322.144012 15676.05957 323.139709 4996.680176 323.15094 7109.244141 331.119659 3388.118896 332.128235 13870.620117 333.123718 7961.795898 333.13446 4112.500977 334.128937 3118.552979 334.14386 30103.900391 334.155975 5293.998047 335.139191 152845.5 335.151459 21793.460938 335.180054 7569.133789 336.143707 5715.454102 337.154724 50922.378906 337.16687 9032.791992 349.154907 39099.238281 349.166748 6792.833984 350.162537 13437.709961 351.17038 7873.453125 354.148407 3303.326904 363.169769 4479.674805 370.144348 4052.983887 384.160248 4003.674072 385.167419 3343.803955 471.159363 3317.447021 472.166443 3387.822998 474.204865 3045.64502 486.170807 3180.854004 486.206238 7545.26709 488.16156 4646.777832 488.185608 11111.570312 490.20105 5439.74707 491.18512 6263.649902 498.169495 7524.578125 499.179047 3563.60791 500.185669 14496.280273 502.164429 3693.879883 502.201111 23260.259766 502.217316 4524.949219 503.18573 18681.400391 503.2052 7480.568848 504.181793 10420.830078 504.217621 6869.856934 505.199615 3602.364014 506.196808 6348.758789 514.20166 35968.199219 515.174316 3221.284912 515.20813 8614.008789 516.181274 31414.080078 516.217896 9062.802734 517.200439 4015.77002 518.196045 32149.960938 518.21106 6453.506836 518.233459 9597.060547 519.203369 11988.540039 520.211914 24431.519531 520.227417 5127.166992 528.216797 3615.471924 529.213196 3985.243896 530.196411 115363.898438 530.211182 17430.900391 530.247437 5751.032227 531.203491 29309.820312 531.222961 9558.196289 531.240845 3095.875 532.211914 30398.710938 533.220093 3828.631104 534.2276 50855.050781 534.243835 8542.456055 544.21228 12383.330078 545.218567 4435.618164 545.243896 34007.738281 546.227417 66682.078125 546.242737 14014.30957 546.280457 3208.058105 547.223694 20497.179688 548.242615 34489.058594 548.258057 6629.098145 561.238159 38534.261719 561.253784 8687.612305 562.24469 3258.952881 577.270264 116918.296875 577.316406 4994.501953 578.272461 6728.756836 END IONS BEGIN IONS TITLE=CCMSLIB00008851425 PEPMASS=549.238 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=IQAMDB NAME=Tricordatine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCc(c2)c3cc(O4)c2oc5c4c6c(CCN([C@@]6([H])Cc7ccc(Oc8c(O)ccc(C[C@]13[H])c8)cc7)C)cc5O INCHI=InChI=1S/C34H32N2O5/c1-35-11-9-21-17-30-31-18-24(21)25(35)14-20-5-8-27(37)29(15-20)39-23-6-3-19(4-7-23)13-26-32-22(10-12-36(26)2)16-28(38)33(40-30)34(32)41-31/h3-8,15-18,25-26,37-38H,9-14H2,1-2H3/t25-,26-/m0/s1 INCHIAUX=ZMFKWCVOCDSEST-UIOOFZCWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851425 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851425 SCANS=1 145.088226 2666.824951 148.075577 6246.598145 161.08316 3206.386963 190.08609 3871.202881 199.075378 2829.361084 211.07518 5915.498047 213.09082 15516.280273 213.100616 2553.243896 249.11467 12550.049805 250.122849 3397.544922 252.101669 5227.202148 266.117096 5403.065918 267.125336 3027.259033 277.109344 2693.788086 278.117157 8494.249023 279.088623 3606.199951 280.09668 11421.429688 281.10434 10221.599609 290.118195 2581.790039 292.096649 4440.932129 293.104767 9797.243164 294.112152 20414.150391 294.122406 4396.345215 295.120117 69949.367188 295.13147 11331.519531 295.158386 2682.487061 304.096588 9643.148438 305.104401 29269.820312 305.115936 6003.23877 306.112213 41471.421875 306.124115 7276.263184 307.119873 5372.807129 308.127686 9593.804688 309.135895 5501.155762 318.112518 11205.179688 319.107574 4119.219238 319.119965 2763.623047 319.14389 5300.859863 320.128143 11850.629883 321.12326 94149.78125 321.134796 13829.330078 321.159943 3986.370117 322.128113 2889.889893 323.13858 12402.719727 335.138794 22106.839844 335.150757 4175.009766 336.146942 8122.168945 337.155243 6169.404785 370.143433 6979.292969 371.151886 4168.342773 394.144043 5825.083008 396.158966 3023.477051 398.139038 2652.836914 410.137299 3485.572998 411.14621 4449.687988 412.153931 3736.751953 462.205719 2541.974121 475.153442 10872.679688 477.169281 2823.358887 478.201385 2994.521973 490.201263 7611.13916 492.180847 7327.354004 500.185181 2793.125 502.16452 4023.048096 504.179718 6646.838867 506.195862 27872.519531 506.211029 5683.268066 516.180237 10688.780273 517.186768 5461.057129 518.196167 73365.382812 518.247498 3285.345947 519.197815 2968.062012 520.21167 19529.449219 533.206055 11349.580078 549.238281 62607.921875 549.290405 2730.349121 END IONS BEGIN IONS TITLE=CCMSLIB00008851426 PEPMASS=559.223 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=IQAMDB NAME=Trigilletimine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCc(c2)c3cc(O4)c2oc5c4c6c(C=CN=C6Cc7ccc(Oc8c(OC)ccc(C[C@]13[H])c8)cc7)cc5OC INCHI=InChI=1S/C35H30N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-10,12,16-19,27H,11,13-15H2,1-3H3/t27-/m0/s1 INCHIAUX=KGKLFRAJRDJKCD-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851426 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851426 SCANS=1 162.091431 917.33252 298.07193 1114.380981 299.078461 1309.470947 300.080811 1530.651978 300.090057 784.741089 303.114868 808.406128 315.114563 807.031372 328.09671 1017.278015 329.093536 1877.139038 330.09494 1214.050049 330.101013 875.786804 331.108917 2720.025879 344.116455 4334.73291 344.129761 864.364014 345.122986 1580.290039 346.131317 5925.150879 346.144775 970.823425 421.155518 793.983887 444.161804 767.558228 484.154236 889.424927 501.157562 1683.573975 509.151764 1109.365967 512.149536 800.508423 513.181702 4210.049805 513.196533 1045.302979 514.165833 1001.153992 514.185059 906.269287 515.169556 850.315613 515.193726 780.21283 516.180359 3346.105957 527.161072 3980.77002 527.17749 905.993103 527.197266 1787.249023 528.181763 2562.768066 528.199341 767.640686 529.177551 12770.620117 530.179443 2249.602051 530.19574 1201.718018 543.147217 2549.749023 543.161377 817.414185 543.193481 5570.706055 544.197388 1521.641968 559.221985 3428.112061 559.229065 1159.265991 559.240662 984.663025 END IONS BEGIN IONS TITLE=CCMSLIB00008851427 PEPMASS=195.102 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=IQAMDB NAME=Trimethoxystyrene [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C=CC1=C(C=C(C(OC)=C1)OC)OC INCHI=InChI=1S/C11H14O3/c1-5-8-6-10(13-3)11(14-4)7-9(8)12-2/h5-7H,1H2,2-4H3 INCHIAUX=DAINMNHDGRVBQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851427 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851427 SCANS=1 101.038231 762.376282 102.0466 2636.443115 102.053001 255.026505 103.053764 10137.570312 103.061005 1248.180054 103.076881 269.106689 104.02523 190.001099 104.061554 688.69043 105.033447 5657.588867 105.040436 639.187805 105.058083 209.733994 105.069679 1118.795044 106.041229 2362.873047 106.048782 321.440094 107.049286 6103.596191 107.056847 762.67572 107.065002 163.608002 108.056122 921.047913 109.028122 3399.555908 109.035385 478.888885 109.051254 169.784698 109.06472 2190.214111 109.071915 383.52179 110.035988 294.120911 111.044495 261.205109 115.054436 814.069885 117.033562 986.012512 117.041344 200.196106 118.041229 1225.526001 119.014175 171.944595 119.04908 4020.684082 119.056602 495.691498 120.02005 212.778702 120.056465 604.97113 121.028854 1073.650024 121.036636 274.85141 121.064743 6035.103027 121.066788 234.971405 121.072678 859.325928 121.092033 210.386795 122.03643 1649.802002 122.043556 237.697998 123.044754 292.169495 125.059746 357.469513 129.031876 232.171906 131.04953 581.466919 132.054291 166.264694 133.028397 1642.916992 133.036118 278.808899 134.071426 235.969299 135.043762 1353.609985 135.050537 355.861511 136.051819 1154.878052 137.060043 902.539917 148.050812 193.342606 149.061203 437.550507 150.06929 257.5625 165.054077 382.45929 END IONS BEGIN IONS TITLE=CCMSLIB00008851428 PEPMASS=378.206 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=IQAMDB NAME=Triphyophylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c([C@H](N[C@@H](C2)C)C)c2ccc1c3c(C)cc(OC)c4c3cccc4OC INCHI=InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1 INCHIAUX=MXIZZLBQRBAZEX-HUUCEWRRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851428 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851428 SCANS=1 115.053825 2717.853027 116.061928 2148.599121 128.062332 3478.596924 129.070038 19121.789062 129.077698 2296.181885 131.085907 15634.540039 131.093536 2130.388916 141.069778 11117.990234 144.057327 8947.213867 145.064651 8334.907227 157.064926 7744.702148 158.072632 4440.111816 159.08049 27153.269531 159.089355 3973.916992 169.065094 2193.170898 172.088165 3439.183105 173.059891 9087.871094 173.095703 1978.740967 187.075363 20990.119141 187.084412 3770.824951 188.082977 11404.80957 202.098938 27423.009766 202.108459 4827.754883 203.08493 2164.0271 215.086075 3046.74292 217.100937 2180.103027 221.09671 1898.495972 225.090851 2018.295044 228.093735 2432.093994 229.100983 2899.920898 231.080368 5349.907227 231.116333 1848.717041 232.088089 5073.269043 233.096024 4290.345215 234.103851 1868.500977 235.111633 1897.161011 239.085678 2225.947998 241.101013 2256.077881 242.108612 1914.999023 243.080444 1930.06604 243.116638 2594.633057 244.088333 2608.422119 245.096085 10408.339844 246.104309 4276.102051 247.07518 2622.977051 247.111938 3780.895996 248.083572 2629.102051 249.091156 3552.523926 250.097885 2365.270996 253.101822 2969.60791 255.080093 2891.875 256.088257 6155.339844 257.096008 8688.561523 258.104095 4236.258789 259.075378 2333.967041 259.111694 5402.551758 260.082916 3133.958984 260.11972 4048.103027 261.091003 6098.558105 261.127472 3120.414062 262.098724 4099.293945 263.106201 3475.069092 265.122467 2659.195068 268.088348 4825.214844 269.095856 6206.22998 270.103821 6828.103027 271.074371 1922.541016 271.111969 11012.5 272.08255 2072.332031 272.11911 3808.360107 273.091034 7234.904785 273.126892 2562.759033 274.098663 9962.335938 275.106903 9675.063477 275.142792 2688.168945 276.113831 2980.111084 277.085724 5192.567871 277.122772 6483.337891 278.093567 2393.587891 281.096527 2239.679932 282.104279 3791.629883 283.111694 4694.400879 284.083801 5068.012207 284.120209 2636.824951 285.090912 11160.660156 285.127197 7479.420898 286.099854 6534.978027 286.13446 2408.510986 287.106537 6383.265137 287.143433 3487.917969 288.114655 8813.630859 289.085938 1930.218018 289.122559 10108.450195 289.133972 1951.907959 290.093658 3714.763916 291.102295 5491.464844 291.137512 2180.893066 292.109131 2142.833984 297.126648 2928.741943 298.099213 4887.081055 298.134033 2158.062012 299.107239 16417.160156 300.114502 8184.325195 301.085938 3609.799072 301.122803 3463.60498 302.093689 6079.443848 303.101288 2810.157959 303.138397 8264.148438 305.117035 8913.833984 306.125153 2125.795898 307.133026 1848.409058 313.122375 7331.556152 314.131012 4686.106934 315.137726 7898.579102 315.148651 2040.677979 316.109192 6198.675781 317.117706 6961.698242 320.141022 2445.614014 331.13269 11224.019531 331.144501 2444.334961 END IONS BEGIN IONS TITLE=CCMSLIB00008851429 PEPMASS=324.159 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=IQAMDB NAME=Uvariopsine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc2ccc(c(CCN(C)C)cc3c4OCO3)c4c2cc1 INCHI=InChI=1S/C20H21NO3/c1-21(2)9-8-14-11-18-20(24-12-23-18)19-16(14)6-4-13-10-15(22-3)5-7-17(13)19/h4-7,10-11H,8-9,12H2,1-3H3 INCHIAUX=VOBOKMKHEYYRGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851429 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851429 SCANS=1 152.062027 96211.882812 165.069885 199529.59375 165.078094 22319.839844 176.062073 24809.050781 177.069885 100723.296875 178.078033 1869047.0 178.108887 92258.523438 179.084442 82059.40625 180.093277 49855.078125 188.062057 80992.203125 189.069962 398324.1875 189.078903 34002.828125 190.077728 286362.1875 190.086624 28317.070312 191.085541 134249.296875 192.093216 42034.519531 193.064743 57333.960938 195.080566 22508.289062 201.069809 87530.617188 202.077682 148141.0 203.085556 40746.839844 205.064865 309319.59375 205.074158 29691.679688 206.072754 620408.375 206.082123 21206.460938 206.106094 26438.560547 207.080139 69744.492188 208.088196 125740.5 216.056946 59225.019531 217.064728 60263.230469 218.072617 187789.59375 218.082443 22694.630859 219.080292 51108.0 220.088135 25321.650391 221.059586 24696.529297 221.096268 524627.625 221.106155 36413.789062 221.130936 21897.119141 223.111649 26279.919922 231.080338 48335.710938 233.059647 25190.75 234.067459 163235.796875 234.07756 20516.009766 235.075272 47191.460938 236.083069 58149.46875 247.075394 57009.859375 249.090866 33877.648438 251.070389 23277.539062 261.091064 30995.150391 263.070251 31582.529297 END IONS BEGIN IONS TITLE=CCMSLIB00008851430 PEPMASS=354.17 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=IQAMDB NAME=8-methoxyuvariopsine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)c2ccc(c(CCN(C)C)cc3c4OCO3)c4c2cc1 INCHI=InChI=1S/C21H23NO4/c1-22(2)10-9-13-11-18-21(26-12-25-18)19-14(13)5-6-16-15(19)7-8-17(23-3)20(16)24-4/h5-8,11H,9-10,12H2,1-4H3 INCHIAUX=PXFJQKXPKUGMSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851430 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851430 SCANS=1 165.069427 327524.59375 167.084915 71456.117188 177.069351 157736.59375 178.077179 136431.203125 179.084976 247745.90625 181.064148 72485.023438 189.069366 227171.796875 190.077087 147511.5 191.085022 290088.6875 193.064316 474685.6875 194.071808 70379.242188 195.079926 115382.101562 201.069534 64854.269531 204.056351 52836.648438 205.064285 327886.90625 206.071899 93242.0625 207.080307 804101.3125 208.08754 188405.296875 209.095459 96143.078125 217.064316 214247.59375 218.071899 106889.296875 219.07988 332688.0 220.087601 170364.90625 221.059158 352732.1875 221.095108 57312.628906 223.074783 125957.296875 233.059158 333568.6875 234.066772 88784.296875 235.074921 586809.5 236.082596 266297.8125 237.090164 68949.757812 247.074814 195105.40625 248.08255 213995.703125 249.053955 148184.796875 249.090271 69409.15625 251.069763 462639.8125 251.10614 71951.796875 262.06189 58443.550781 263.069733 266625.6875 264.077332 69448.882812 265.085388 183357.703125 277.04892 86302.671875 277.085327 253775.90625 278.093048 114301.203125 279.064728 500534.40625 293.080383 183862.796875 END IONS BEGIN IONS TITLE=CCMSLIB00008851431 PEPMASS=272.127 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=IQAMDB NAME=Vittatine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O[C@H]1C[C@]2([H])[N@@]3CC[C@]2(c4c(C3)cc5c(OCO5)c4)C=C1 INCHI=InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1 INCHIAUX=RPAORVSEYNOMBR-RLCCDNCMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851431 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851431 SCANS=1 103.053261 1746.166016 108.079803 2058.581055 115.053368 6289.734863 127.053017 1631.392944 128.060516 3537.995117 129.068665 1846.177979 136.074936 2784.200928 139.052963 1297.64502 141.068604 2156.665039 151.053513 1219.0 152.06044 2360.968018 153.066788 1146.260986 154.066711 1069.23999 158.072601 1307.776978 165.067871 1219.116943 166.066086 1187.073975 167.073364 3190.662109 168.079315 3276.830078 196.077194 3287.343994 201.089066 1342.939941 226.085114 1694.983032 272.126892 2440.063965 END IONS BEGIN IONS TITLE=CCMSLIB00008851432 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Wilsonirine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc2c(C[C@]3([H])NCCc4c3c2c(O)c(OC)c4)c1 INCHI=InChI=1S/C19H21NO4/c1-22-14-8-11-6-13-17-10(4-5-20-13)7-16(24-3)19(21)18(17)12(11)9-15(14)23-2/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=MDUPNPFWUYFJQG-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851432 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851432 SCANS=1 152.067368 10112.540039 165.075653 104469.898438 165.084 12675.080078 166.083008 11242.429688 167.091385 13353.80957 176.068207 33785.871094 177.076065 48240.53125 178.083954 70377.507812 178.092941 8930.484375 179.091751 68024.84375 179.100708 9617.587891 180.099365 9180.504883 181.071152 20647.519531 182.07872 18074.589844 189.076477 112716.5 189.085617 14786.790039 190.084229 77323.007812 190.09346 9906.040039 191.091934 49645.039062 193.071564 97713.429688 193.081085 12616.94043 194.079071 27290.140625 195.086945 16908.179688 197.102692 12468.599609 201.076828 30031.960938 202.084656 18194.789062 204.064041 36804.460938 205.071823 119426.898438 205.081314 13246.030273 206.079636 33151.949219 207.087662 203974.59375 207.097153 22782.390625 208.095322 51947.179688 209.103333 22048.830078 210.074539 16773.650391 217.072083 26508.439453 218.080032 25241.140625 219.087997 50397.949219 220.095871 23960.429688 221.067474 92003.453125 221.07785 9847.097656 223.083542 9303.763672 225.098923 21065.240234 233.067871 57592.351562 234.075607 13224.629883 235.083572 74778.921875 235.094406 11059.040039 236.091232 38179.660156 237.099213 18091.480469 247.083969 18019.029297 248.091797 17432.150391 249.063309 22218.529297 251.115356 20737.470703 253.094742 11424.75 263.079346 10250.219727 264.086761 10746.740234 265.095062 13198.580078 END IONS BEGIN IONS TITLE=CCMSLIB00008851433 PEPMASS=296.128 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=IQAMDB NAME=Xylopine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]12C3=C(C(C=CC(OC)=C4)=C4C2)C5=C(OCO5)C=C3CCN1 INCHI=InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m0/s1 INCHIAUX=RFWCCZDSXIZJMF-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851433 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851433 SCANS=1 115.054909 124.875 141.069824 334.230896 151.052963 517.13147 151.062805 236.245895 152.060944 1215.530029 152.069794 235.6465 153.065353 118.879997 153.069092 631.246216 153.077759 131.564804 163.053253 109.023903 164.062073 649.001221 164.070633 239.712006 165.069092 1855.342041 165.078278 347.004395 165.096298 132.076202 165.100861 103.019699 166.077469 600.299988 166.086227 162.603607 167.083908 585.454529 167.093018 125.2976 168.057373 149.111206 169.063477 143.047501 176.062302 626.78479 176.069977 200.083298 177.070084 1767.151001 177.080109 213.340897 178.077255 7538.592773 178.086716 1496.024048 178.100052 368.925903 178.108643 237.408798 178.135498 110.089996 178.148346 102.939499 179.084885 3198.457031 179.094894 822.770081 179.10437 191.005997 179.111282 124.022102 179.11937 127.049599 179.384094 136.404495 181.064728 2253.560059 181.07048 508.840607 181.074997 396.735596 181.094864 164.160095 181.099579 222.0 187.052841 380.89801 188.062149 446.876709 189.069824 7448.050781 189.078217 1775.866943 189.089844 294.173615 189.094467 282.0979 189.102005 440.662201 189.1353 129.840103 189.143753 101.011398 190.07811 721.201599 190.086456 135.523499 190.089157 109.408798 191.085556 389.108398 191.091995 172.028503 192.057526 123.164497 194.071747 1474.906006 194.080521 508.662903 194.084213 257.462402 195.078079 273.044098 201.068741 494.112488 202.078125 363.246185 205.06427 1862.465942 205.074707 460.446411 205.088791 146.320297 205.10025 216.962204 205.123505 100.1838 206.072464 1607.553955 206.087646 232.963196 206.102097 101.25 207.080368 4311.166992 207.089706 1283.10498 207.101837 319.283813 207.113663 209.420502 207.156219 102.344498 207.25264 111.213402 208.085297 243.009598 208.091843 131.322403 209.059433 281.023895 209.070663 125.099998 209.093399 127.692299 217.064667 1168.759033 217.073288 309.471405 217.084 100.445099 218.07164 741.338013 218.084061 329.550415 219.081558 493.40509 221.059219 213.056198 231.081451 149.142899 234.066864 407.884796 235.073105 329.010315 235.085953 144.257996 237.053391 189.510605 237.063324 106.668503 238.058701 130.7202 247.075333 253.783707 263.069763 244.222702 263.08493 143.415604 265.084106 327.425812 END IONS BEGIN IONS TITLE=CCMSLIB00008851434 PEPMASS=356.186 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=IQAMDB NAME=Xylopinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]1(Cc2ccc(OC)c(OC)c2CN1CC3)c4c3cc(OC)c(OC)c4 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 INCHIAUX=AEQDJSLRWYMAQI-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851434 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851434 SCANS=1 102.046402 2777.445068 103.054207 10706.139648 103.060692 3160.539062 104.062103 3558.009033 105.033432 1019.406982 105.070686 20094.339844 105.089531 1215.487061 107.04908 11193.839844 107.055862 1964.625 108.056778 1845.500977 109.064804 1610.651001 115.053825 1146.790039 117.057198 1780.264038 117.069603 1006.26001 118.041656 2881.047119 118.065155 16252.459961 118.072823 2671.235107 119.049011 3360.894043 119.072983 7354.962891 119.079666 1472.604004 120.057121 3896.102051 120.080673 3708.278076 121.064766 17857.730469 121.072403 2735.155029 121.088219 1138.062988 122.072533 2126.906982 124.0522 3164.491943 130.065277 20094.369141 130.072784 3360.105957 131.049713 5816.530762 131.057571 1238.833984 131.073105 336240.90625 131.080551 31313.269531 131.099869 15199.950195 132.057037 2646.637939 132.080765 6797.384766 132.089111 1356.113037 133.052307 6803.333984 133.064941 9958.602539 133.074112 2399.483887 134.060471 4947.674805 134.072678 8668.246094 134.080246 1664.129028 134.096603 1100.390991 135.044128 10053.480469 135.052612 1656.136963 135.080627 4928.401855 135.090149 1029.32605 136.051834 1208.852051 137.059525 1754.009033 137.096054 1095.531006 139.075272 3050.378906 143.0495 1045.428955 145.052597 1277.051025 145.064178 1948.797974 146.060211 17968.210938 146.069138 2980.479004 147.044174 1228.328003 147.068024 85318.828125 147.076263 11889.200195 147.09259 3026.379883 148.039413 2805.646973 148.052109 25311.009766 148.060349 4618.602051 148.075897 469787.09375 148.084152 31476.169922 148.104324 22417.089844 149.046707 2530.108887 149.059586 6562.911133 149.067535 1189.022949 149.08342 5839.838867 149.090866 1437.001953 150.067581 59820.371094 150.075836 9148.188477 150.095657 2210.0 151.075439 14146.889648 151.083878 2568.248047 158.060501 1765.390991 158.072983 2257.326904 159.067978 142824.09375 159.076508 19502.720703 159.093842 5447.859863 160.051987 1713.987061 160.076843 75665.59375 160.101089 2302.501953 161.083618 21315.310547 161.091995 3810.656006 162.056778 9992.610352 162.0914 2079.211914 164.107101 2994.812988 165.09108 50972.269531 165.099304 8708.264648 165.11734 2019.328979 174.055176 17830.050781 174.067032 5058.100098 174.089188 1235.187988 175.062958 5023.339844 175.074936 3395.199951 175.087463 1173.995972 176.070892 738227.0 176.101883 36605.03125 177.078644 471229.0 177.087708 33333.25 177.097641 21741.039062 177.109726 23403.509766 178.081604 1791.208984 188.072556 1615.975952 189.07872 2104.086914 190.086136 28264.289062 190.095139 5017.39502 190.118576 1159.359985 191.093781 1141.464966 192.102264 1017414.0 192.134476 48457.28125 192.270599 1894.953003 193.105133 3886.408936 193.114471 1052.129028 204.101349 2284.699951 205.110291 1014.309021 222.103134 1101.901001 236.10965 1557.616943 249.088715 1536.110962 250.100723 1741.564941 251.130707 1158.75 263.100891 1155.134033 264.107483 1577.807007 265.122131 1322.536987 267.125488 1008.200012 268.13269 2011.718018 278.117004 1196.136963 279.125092 2736.205078 280.133606 2954.885986 281.114624 1413.436035 282.112122 1080.035034 294.112579 1218.520996 295.120056 1590.599976 296.128052 10763.870117 296.139404 2492.623047 296.161072 1208.369019 297.134033 1026.619019 308.12851 2868.256104 310.106812 1210.349976 310.14386 1980.260986 312.162262 1786.947998 324.123199 15119.919922 324.132996 4091.562988 325.130859 2184.321045 340.154327 11170.370117 END IONS BEGIN IONS TITLE=CCMSLIB00008851435 PEPMASS=298.144 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=IQAMDB NAME=Zenkerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc2c(C[C@@]3([H])NCCc4c3c2c(O)c(OC)c4)cc1 INCHI=InChI=1S/C18H19NO3/c1-21-12-4-3-10-7-14-16-11(5-6-19-14)8-15(22-2)18(20)17(16)13(10)9-12/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1 INCHIAUX=RELZHBBKERFUAJ-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851435 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851435 SCANS=1 115.053871 845.78717 128.062195 1698.890991 151.053833 3455.667969 152.061844 29166.179688 152.069794 3922.284912 152.08992 1112.563965 153.06958 3468.616943 157.063782 833.016479 163.053543 767.090271 164.061371 804.187012 165.069641 20160.820312 165.078873 2743.072021 166.077332 6144.145996 166.086533 922.163574 167.085388 17397.910156 167.094009 2600.896973 171.07988 1515.642944 175.054382 846.546875 176.061905 8073.979004 176.071899 1382.793945 177.069489 31789.939453 177.078857 4238.931152 177.096603 1102.355957 178.077515 224298.59375 178.086243 22630.050781 178.108154 8048.734863 179.084595 12073.589844 180.057602 1822.322998 181.064651 4996.946777 182.0728 1206.900024 187.054382 2434.420898 188.061905 21989.890625 188.070953 3375.23999 189.069656 69224.546875 189.079025 9350.952148 190.077301 29277.539062 190.086563 3847.88208 190.106598 1075.42395 191.085175 13899.990234 191.093994 1977.088989 192.093292 1865.646973 193.064117 1165.937012 194.072311 6655.724121 194.080795 1198.879028 195.080185 27789.529297 195.089233 4547.292969 195.107788 1181.422974 200.061661 12475.219727 200.070389 1737.485962 201.069885 28612.080078 201.07959 3460.236084 201.09874 927.77832 202.077423 39274.679688 202.087509 5171.939941 202.110596 1125.442993 203.084702 6633.216797 203.094604 923.411987 204.057724 1338.953003 205.064545 63503.699219 205.074493 8817.611328 206.072449 48090.269531 206.081833 7042.818848 206.102158 1591.192993 207.080063 5503.494141 208.088104 1690.33606 209.059204 1200.921021 209.095535 3523.48999 210.103256 903.612976 211.075073 1338.43103 216.056793 7346.433105 216.067169 1149.131958 217.064545 3330.108887 218.072479 9927.800781 218.082718 1225.897949 219.079987 5420.470215 219.088898 984.441711 220.087814 1964.349976 221.059555 780.43988 221.095779 18645.189453 221.105942 2593.633057 222.06662 831.536316 223.074753 11360.80957 223.085098 1985.446045 229.064865 1972.152954 231.080292 2738.659912 233.059662 3961.197021 233.070053 833.057495 234.067291 8375.977539 234.078339 1404.232056 235.074326 1777.050049 237.089661 3902.477051 238.098328 2530.608887 247.075195 1756.744995 251.070267 4226.647949 282.076599 790.510193 END IONS BEGIN IONS TITLE=CCMSLIB00008851436 PEPMASS=296.128 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=IQAMDB NAME=3-methoxyanonaine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(C1=C2OCO1)=C3C4=C2C(C=CC=C5)=C5C[C@H]4NCC3 INCHI=InChI=1S/C18H17NO3/c1-20-16-12-6-7-19-13-8-10-4-2-3-5-11(10)15(14(12)13)17-18(16)22-9-21-17/h2-5,13,19H,6-9H2,1H3/t13-/m1/s1 INCHIAUX=TYZKUSBTFHNPMV-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851436 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851436 SCANS=1 151.054214 6863.856934 152.062225 20887.359375 153.069839 4914.375977 163.054474 5905.851074 164.062302 12031.589844 165.069901 96293.359375 165.078476 11423.209961 165.096741 3429.75 176.061905 18256.029297 177.069855 34599.03125 177.078262 6012.692871 178.077759 277784.1875 178.085953 22868.539062 178.108521 10809.320312 179.093292 6750.709961 187.053802 5285.082031 188.062027 27885.330078 188.071426 5222.206055 189.069855 168239.796875 189.077896 19567.609375 189.09819 7502.158203 190.077698 74210.328125 190.087296 10568.30957 191.08548 68697.976562 191.094177 10699.730469 192.056366 4149.25293 193.064575 9772.724609 193.101028 3371.149902 200.062347 4633.188965 201.069794 19407.849609 201.079025 3462.922119 202.077652 78192.539062 202.087189 9733.56543 205.064911 117036.296875 205.074112 16212.959961 205.094543 4948.859863 206.072662 35552.109375 206.08223 5311.574219 207.08049 23058.820312 207.089508 3506.36499 216.057053 9169.438477 217.064865 17707.640625 218.072754 20827.580078 218.081985 3869.5 219.080368 19584.5 221.059708 5812.901855 221.095016 3302.518066 233.059723 93082.40625 233.06958 11255.150391 233.090897 3188.375977 235.074997 24174.679688 235.085205 4408.037109 245.058975 3136.039062 247.075272 13962.44043 249.054459 10037.910156 263.070038 15885.450195 END IONS BEGIN IONS TITLE=CCMSLIB00008851437 PEPMASS=340.118 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=IQAMDB NAME=3-methoxyguattescidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(O)C2=C(C=CC(O)=C2)C3=C(C1=NCC4)C4=C(OC)C5=C3OCO5 INCHI=InChI=1S/C19H17NO5/c1-19(22)12-7-9(21)3-4-10(12)13-14-11(5-6-20-18(14)19)15(23-2)17-16(13)24-8-25-17/h3-4,7,21-22H,5-6,8H2,1-2H3 INCHIAUX=ISYQAGCQYWJTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851437 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851437 SCANS=1 151.054382 2553.510986 152.062103 5234.327148 153.070145 2308.98999 165.06987 9697.592773 176.063034 2911.558105 177.069687 3079.530029 178.064972 2721.066895 178.076904 4309.103027 179.073486 2695.406982 179.08519 2244.197998 180.080353 9380.327148 181.065079 10616.410156 182.072983 3702.763916 190.065369 6553.801758 191.073257 12972.799805 191.083862 2720.833984 192.080597 9838.894531 193.08905 2970.337891 194.059998 3175.077881 194.07193 7355.187988 194.096222 9665.883789 195.067917 2487.146973 195.080429 4385.561035 196.075974 2501.694092 196.088531 2584.437012 197.059357 2674.079102 203.072754 3731.47998 204.080948 22944.029297 204.090775 4086.970947 205.064499 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8285.111328 236.070892 25276.919922 237.053787 2525.810059 244.075821 2313.23291 246.091263 5840.371094 247.062714 10530.950195 247.072906 2242.800049 247.099487 2178.809082 248.070694 114966.101562 248.080566 15989.700195 248.103241 4751.032227 249.078583 114128.0 249.089066 15733.639648 249.110016 4861.078125 250.061752 3133.139893 250.086365 80349.34375 250.09639 11654.370117 250.118088 3015.564941 251.069931 2209.448975 252.065155 9229.493164 253.048431 3301.27002 260.070648 13764.790039 261.078339 9262.823242 262.050049 36910.261719 262.060028 6820.753906 262.086395 98246.679688 262.096954 10685.870117 262.120453 4088.725098 263.058105 13433.80957 263.068268 3176.724121 264.06546 24885.009766 264.10202 4428.347168 266.080688 5750.169922 274.049683 4540.195801 274.086731 2114.324951 275.057709 4420.932129 276.065552 124283.101562 276.075989 13792.259766 276.103943 4120.143066 277.083801 6193.567871 278.081238 102187.5 278.091309 12775.509766 278.115051 3959.055908 279.05304 3597.157959 280.060028 11330.730469 280.072021 5753.128906 281.068054 6980.01123 288.065582 9160.55957 289.073334 32192.480469 289.083801 6850.76416 290.045105 4791.033203 290.081268 145595.203125 290.092224 15147.19043 290.115631 5078.312012 291.052582 101096.398438 291.063904 15590.730469 292.060394 41185.160156 292.096375 3965.321045 293.068451 18653.050781 295.047607 7336.278809 296.091827 5973.73291 304.060272 4283.057129 305.067932 13747.230469 305.080017 2789.851074 306.076416 541486.0 306.101044 29692.25 306.116516 27563.199219 308.055695 9373.480469 309.062805 12265.490234 309.074982 2723.13208 310.071014 6369.297852 322.107666 7656.001953 324.086517 11559.290039 324.095978 2183.413086 END IONS BEGIN IONS TITLE=CCMSLIB00008851438 PEPMASS=326.138 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=IQAMDB NAME=3-methoxyputerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]12CC3=CC=CC(OC)=C3C4=C1C(CCN2)=C(OC)C5=C4OCO5 INCHI=InChI=1S/C19H19NO4/c1-21-13-5-3-4-10-8-12-15-11(6-7-20-12)17(22-2)19-18(23-9-24-19)16(15)14(10)13/h3-5,12,20H,6-9H2,1-2H3/t12-/m1/s1 INCHIAUX=DTICIXHFKLGSPQ-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851438 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851438 SCANS=1 115.053993 2326.531982 141.069733 2413.504883 151.053925 5613.841797 152.0616 17421.560547 152.069275 2674.131104 153.069733 8681.837891 163.054565 2938.738037 164.061401 6515.669922 165.06958 108292.101562 165.077896 14995.519531 165.095688 3976.764893 167.085403 17359.679688 167.094696 3049.991943 176.061768 21883.089844 176.070145 3878.35498 177.069534 38735.070312 177.078125 6136.790039 178.077377 87678.65625 178.086182 11336.969727 178.104218 2988.281006 179.048904 3184.343994 179.085159 47467.679688 179.093613 6334.876953 180.057373 2370.721924 181.064209 11766.490234 188.061493 3271.875977 189.06955 76059.84375 189.078873 10843.370117 189.09758 2673.73291 190.077408 43995.449219 190.086349 7475.787109 191.08519 55089.890625 191.094223 5841.162109 192.056595 8950.816406 193.064514 95828.0625 193.096542 4754.348145 195.080048 28161.369141 195.08963 5060.574219 200.061035 2982.468994 201.06987 11113.900391 202.077438 23036.210938 202.086578 3816.784912 203.048447 2423.73291 203.084976 9013.084961 204.056534 8035.477051 205.064575 134245.203125 205.073608 54406.789062 205.094193 5142.788086 207.089645 6047.585938 208.050629 3913.126953 208.087952 20484.080078 208.097412 2761.02002 209.058929 3643.791016 217.064346 12769.769531 217.074677 2178.683105 218.072433 31798.599609 218.082718 4815.099121 219.080032 54426.0 219.089172 5431.804199 220.051331 5413.354004 221.059387 137002.90625 221.094986 12082.05957 223.074921 17122.25 223.084625 3327.211914 229.064224 3649.214111 231.080017 4489.560059 232.051605 5279.330078 233.059448 49630.960938 233.069214 8269.509766 233.093933 3993.998047 234.067078 15922.549805 234.078201 2632.106934 235.075027 56964.75 235.085083 9035.188477 235.105774 2132.856934 236.0466 2077.532959 236.082352 21765.919922 236.092117 3468.451904 237.053452 2660.816895 245.059204 16326.080078 246.066666 8275.648438 247.074905 30732.400391 247.08577 3560.821045 249.054337 58094.730469 249.090454 6389.737793 251.069885 14759.969727 251.081985 2368.020996 259.07489 3942.782959 261.053955 8416.102539 261.089966 2838.312988 262.062256 9894.025391 263.069824 45657.910156 263.080139 7170.297852 264.040619 5823.768066 265.08548 4248.939941 277.085632 10226.530273 278.057007 2921.649902 279.064545 12391.0 293.080597 5698.333008 294.088165 3712.946045 END IONS BEGIN IONS TITLE=CCMSLIB00008851439 PEPMASS=326.138 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=IQAMDB NAME=Amurine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CC[C@]23C=C(OC)C(C=C2[C@H]1CC4=CC5=C(OCO5)C=C34)=O INCHI=InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1 INCHIAUX=HTAGIZQYGRLQQX-AUUYWEPGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851439 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851439 SCANS=1 115.05394 801.224487 139.056152 790.800171 140.062378 625.545776 141.069778 775.598816 145.088577 731.003174 151.054291 3914.038086 151.06279 684.990601 152.06221 4093.14502 152.069992 1029.779053 153.070068 3548.333984 154.076935 1142.084961 162.089813 799.595581 163.054932 852.929016 164.06105 754.456726 165.070023 13221.389648 165.077347 2662.312012 165.099808 616.43811 166.077682 16321.900391 166.088623 1517.237061 167.050812 909.30188 168.056549 4577.444824 169.065369 1157.76001 176.062531 14937.820312 176.072174 1713.819946 177.069946 24893.710938 177.079254 10219.740234 177.091309 767.637085 177.102417 620.007324 179.049316 1193.041016 179.09581 734.315125 180.056641 1373.521973 181.064178 3667.178955 181.072678 800.45343 181.101196 618.0625 182.072296 1923.552979 183.079681 925.008484 185.058456 709.81073 189.069534 3240.370117 189.078079 653.018921 190.078125 911.709229 190.086472 1076.80603 191.085754 2123.875977 193.065094 4666.687988 193.073776 885.242493 194.072937 12442.709961 194.082642 1949.197998 196.052277 2098.501953 197.059738 1235.688965 198.068924 685.820129 204.057053 4667.647949 204.067383 700.160095 205.06485 45913.109375 205.075073 10834.040039 205.087189 1369.328003 205.098984 1455.661987 207.090668 673.025024 208.051514 905.52478 208.088333 1519.510986 209.059845 10259.490234 209.069168 1229.712036 209.096329 2334.334961 211.07489 1924.66394 212.044418 602.719971 217.061584 643.538696 219.082687 944.205383 221.06015 3951.139893 221.068329 1003.005981 221.072311 732.693909 222.067764 28821.890625 222.077148 3598.959961 222.092087 821.746094 222.102219 752.066711 223.084747 1196.079956 224.04631 618.77948 224.083252 4345.382812 224.092606 723.01123 225.054047 3844.644043 225.064102 705.459412 233.059784 4958.454102 233.07135 948.458801 234.068329 3665.599121 234.075592 879.009216 235.075394 3089.968994 235.084259 679.528015 236.082794 1960.626953 237.055084 2235.116943 237.091156 8753.063477 237.099091 1660.357056 238.064453 854.071594 249.053787 2105.626953 250.064209 968.397888 251.071136 3887.345947 252.077255 2374.743896 252.085403 762.742188 261.055603 1215.0 262.064667 1286.384033 263.070496 3708.250977 263.082581 661.00708 264.077209 2228.488037 265.047699 956.474609 265.052551 642.229492 265.086212 1097.490967 279.065887 2149.785889 279.075775 676.190674 280.073425 1669.894043 END IONS BEGIN IONS TITLE=CCMSLIB00008851440 PEPMASS=266.117 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=IQAMDB NAME=Anonaine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[C@H]1(CC2=C3C=CC=C2)NCCC4=CC5=C(OCO5)C3=C14 INCHI=InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1 INCHIAUX=VZTUKBKUWSHDFM-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851440 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851440 SCANS=1 115.054764 1792.072998 128.062866 1844.198975 139.054108 1733.740967 141.07016 2977.125 151.054184 5178.170898 152.062485 17609.730469 152.070633 2073.926025 163.054504 2230.072021 164.062073 4198.436035 165.070206 70506.9375 165.078384 10790.650391 165.096069 2364.97998 175.054596 1557.089966 176.062759 8540.65918 176.071457 1266.301025 177.069595 5880.162109 178.077927 55068.03125 178.086472 7822.440918 178.108688 1839.916992 187.05368 1389.041992 188.062073 2153.616943 189.07016 216649.203125 189.078949 23841.410156 189.10202 9702.796875 190.077927 131200.5 190.086639 15731.179688 190.109818 6071.748047 191.085785 78133.773438 191.094467 10621.679688 191.11319 2845.340088 200.062424 32084.300781 200.07196 4838.104004 200.090103 1185.767944 201.070175 47879.449219 201.079285 7993.875977 201.099228 1736.416992 202.077927 43420.710938 202.086487 6232.999023 202.11087 1533.81897 205.064957 3266.384033 217.064194 1168.192017 218.072601 7356.98877 218.081467 1645.094971 219.080322 4735.751953 221.059647 4033.827881 231.08075 4109.338867 247.07579 1520.279053 END IONS BEGIN IONS TITLE=CCMSLIB00008851441 PEPMASS=296.164 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=IQAMDB NAME=Argentinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN(CCC1=CC(O)=C(OC)C2=C1C=CC3=CC=CC=C32)C INCHI=InChI=1S/C19H21NO2/c1-20(2)11-10-14-12-17(21)19(22-3)18-15-7-5-4-6-13(15)8-9-16(14)18/h4-9,12,21H,10-11H2,1-3H3 INCHIAUX=HCXNUWJYBNHDAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi 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24124.400391 292.132019 8106.664062 293.104767 93528.75 293.115662 13626.860352 293.138947 4060.792969 END IONS BEGIN IONS TITLE=CCMSLIB00008851445 PEPMASS=342.133 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=IQAMDB NAME=Isoguattouregidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1(O)C2=C(C=CC(O)=C2)C3=C(C1=NCC4)C4=C(OC)C(O)=C3OC INCHI=InChI=1S/C19H19NO5/c1-19(23)12-8-9(21)4-5-10(12)13-14-11(6-7-20-18(14)19)16(24-2)15(22)17(13)25-3/h4-5,8,21-23H,6-7H2,1-3H3 INCHIAUX=KRKVLRWJLDJLGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851445 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851445 SCANS=1 165.070007 9543.94043 167.073166 7470.723145 181.065063 8076.287109 191.072983 11416.620117 192.080811 10507.629883 197.0961 12150.959961 204.081223 6283.319824 206.09584 10986.429688 207.080322 8408.68457 208.075577 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36875.578125 266.080963 45524.429688 266.091034 7854.743164 269.067688 12649.480469 274.086121 47927.589844 274.096588 7973.39502 275.057312 6590.001953 275.094055 32024.369141 275.104919 6172.421875 276.065247 17362.240234 277.073364 42935.878906 277.08429 8301.333008 278.080933 29332.939453 278.092773 5290.220215 279.088867 19385.630859 280.060333 9441.513672 280.096832 25044.310547 281.080688 7102.770996 289.073883 5584.808105 290.081146 92685.921875 290.092316 14003.879883 291.08905 136545.296875 291.099884 19083.080078 291.123749 6355.149902 292.060211 9242.898438 292.096741 65336.320312 292.107239 10326.709961 293.06839 98161.046875 293.079468 11606.110352 296.055695 5318.574219 306.075592 14939.790039 307.083679 48688.089844 307.094482 8351.805664 308.091736 204129.40625 308.102203 24658.150391 308.1315 10729.75 END IONS BEGIN IONS TITLE=CCMSLIB00008851446 PEPMASS=326.138 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=IQAMDB NAME=N-methylnandigerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(C[C@]3([H])N(C)CCc4c3c2c5c(OCO5)c4)ccc1O INCHI=InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(21)18(22-2)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1 INCHIAUX=WOIZHRXESCUSGM-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851446 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851446 SCANS=1 115.054131 2763.126953 128.062027 1532.843994 129.069916 1254.790039 139.054413 2254.571045 140.061478 2080.618896 141.07016 4614.018066 141.07872 1084.442993 144.057297 4424.371094 150.045319 1683.406006 151.05423 18595.429688 151.062149 2411.326904 152.062027 26345.419922 152.070389 3636.266113 153.069962 20375.099609 153.079865 2547.006104 155.04747 1207.650024 157.064224 3447.283936 163.054337 1209.041992 164.061859 4855.61084 165.070023 122194.398438 165.078552 18253.789062 165.096069 4425.243164 166.077637 64290.558594 166.085938 9999.038086 166.104034 2565.230957 167.049759 1819.467041 167.085373 30969.539062 167.094345 4608.587891 168.056442 4845.085938 169.064255 4373.666992 169.067322 2679.668945 171.043991 1274.707031 176.062119 47195.871094 176.07135 7508.258789 176.089111 1684.437988 177.069916 152421.796875 177.078232 20783.130859 177.097214 5787.481934 178.07785 129906.796875 178.086838 18107.720703 178.10849 4963.581055 179.049805 1739.274048 179.085617 56410.128906 179.094879 8275.924805 179.112488 1898.656006 180.05719 3061.431885 181.064972 38840.300781 181.099884 2791.925049 183.042984 1674.500977 188.061874 1287.198975 189.069901 54841.789062 189.079544 9058.072266 189.092499 1839.19397 189.101822 2016.839966 190.077469 37238.050781 190.086594 6624.519043 190.100937 1483.682983 190.110031 1446.901978 191.085403 35490.011719 191.0952 5788.417969 191.112427 1238.003052 192.055817 1016.770996 193.064697 57033.261719 193.07373 8909.18457 193.095612 1828.118042 194.072647 120993.101562 194.081833 18875.529297 194.104843 4007.404053 195.080399 39672.800781 195.08931 6816.290039 195.102768 1390.222046 195.111984 1497.666992 196.052048 1814.71106 196.087921 10145.709961 196.0979 1620.862061 197.05928 4164.449219 200.061325 1880.901001 201.070114 5366.703125 201.079758 1085.619995 202.076187 3355.327881 204.056671 13298.570312 204.068375 2251.37793 205.064941 176617.90625 205.074341 24147.830078 205.093643 5310.801758 207.044174 2071.805908 207.080475 27193.539062 207.089615 4006.836914 207.102814 1032.432983 207.113358 1043.579956 208.051712 4188.213867 209.059586 29765.609375 209.069168 5462.856934 209.096176 4429.316895 209.107697 1068.802002 217.06517 7330.076172 217.07486 1612.968994 218.072525 8413.326172 218.081818 1683.089966 219.0802 31463.589844 219.089355 2887.643066 221.059677 78150.648438 221.089249 2791.251953 222.067398 65244.390625 222.077454 11462.849609 222.097168 2272.104004 223.038361 1206.139038 223.07518 58122.890625 223.085297 6824.463867 223.104736 1594.342041 224.09407 2202.540039 232.049774 1810.607056 232.055145 1740.963013 233.05986 18393.470703 233.070007 3581.987061 233.094696 1010.828979 234.066986 8802.433594 234.077576 1660.642944 235.0755 60989.769531 235.085571 9392.318359 235.101242 2287.275879 235.111618 2374.086914 237.054199 4094.753906 237.064041 1254.675049 247.075806 6308.00293 247.084122 1372.870972 249.055313 3390.391113 250.062927 14841.240234 250.073868 2839.485107 251.07048 37420.121094 251.081116 6431.452148 251.094986 1450.625 251.105804 1318.831055 252.077988 24173.390625 252.088409 4609.0 252.100479 1176.214966 252.107544 1078.920044 252.115799 1040.121948 262.062286 1241.645996 263.069733 29925.949219 263.08075 4733.736816 265.049561 2317.475098 279.065857 3753.430908 280.072815 17742.800781 280.084534 3390.092041 END IONS BEGIN IONS TITLE=CCMSLIB00008851447 PEPMASS=350.175 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=IQAMDB NAME=Oubacryptine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc(cc1)cc2c1c(CN3CCCC3C4)c4c5c2cc(OC)c(OC)c5 INCHI=InChI=1S/C22H23NO3/c1-25-21-10-18-16-8-13-4-3-7-23(13)12-20(16)15-6-5-14(24)9-17(15)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3 INCHIAUX=BFZAOGGSKQRCNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851447 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851447 SCANS=1 177.070892 644.048523 178.077988 970.902588 189.06871 741.675903 194.072006 1012.823975 195.080109 1056.253052 205.064484 1405.29895 206.073212 2157.090088 207.079544 1968.45105 207.08316 998.046997 210.067429 568.967102 219.078857 1599.915039 222.067291 1304.302002 223.075333 10102.610352 223.084824 1721.23999 231.08046 501.622711 234.068909 594.296875 235.07547 2611.394043 237.091141 1679.161011 249.088974 911.089478 249.093369 598.977295 250.097519 1064.25 251.070236 4795.35498 251.080765 845.661011 265.084564 573.286987 265.089539 538.691589 267.10083 2156.266113 267.108856 582.135925 281.118774 545.818787 306.140991 638.043213 332.119293 596.511414 334.134521 1729.719971 END IONS BEGIN IONS TITLE=CCMSLIB00008851448 PEPMASS=314.138 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=IQAMDB NAME=Pessoine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=C(O)C=C2[C@@H]3CC4=CC(O)=C(O)C=C4CN3CCC2=C1 INCHI=InChI=1S/C18H19NO4/c1-23-18-7-10-2-3-19-9-12-6-16(21)15(20)5-11(12)4-14(19)13(10)8-17(18)22/h5-8,14,20-22H,2-4,9H2,1H3/t14-/m0/s1 INCHIAUX=NZFYGBOUVBINBH-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851448 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851448 SCANS=1 106.065147 5761.507812 107.049202 4038.971924 107.073029 5596.65918 108.057037 4799.550781 115.054008 2624.519043 116.049667 2513.687988 117.057716 2478.905029 118.065361 11155.120117 119.0494 14671.530273 120.044601 3816.434082 123.044113 5473.216797 123.080704 3181.058105 133.052689 3122.656006 134.060287 84082.703125 134.06813 11379.330078 134.087143 3083.894043 135.068115 137156.0 135.075684 16392.019531 135.091995 5370.428223 136.052063 11456.80957 137.059677 4367.274902 146.036331 2548.169922 146.060181 7573.658203 148.075867 2545.198975 151.075516 16259.299805 161.047058 2963.310059 162.055328 16795.839844 162.064499 2895.960938 163.063248 556500.625 163.081635 24396.960938 163.09285 27436.300781 176.071213 9139.408203 178.086517 210018.90625 178.094604 21663.349609 178.117432 9464.959961 END IONS BEGIN IONS TITLE=CCMSLIB00008851449 PEPMASS=342.17 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=IQAMDB NAME=Phyllocryptine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]1(C2=CC3=C(OCO3)C=C2CC[N+]1(C)C)CC4=CC(O)=C(OC)C=C4 INCHI=InChI=1S/C20H23NO4/c1-21(2)7-6-14-10-19-20(25-12-24-19)11-15(14)16(21)8-13-4-5-18(23-3)17(22)9-13/h4-5,9-11,16H,6-8,12H2,1-3H3/p+1/t16-/m0/s1 INCHIAUX=UWJDPLOJHYXDPK-INIZCTEOSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851449 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851449 SCANS=1 102.0466 1222.790039 115.054535 11324.080078 115.061127 1499.339966 119.049316 1065.077026 122.036598 4002.220947 130.041779 1062.942993 132.08136 1541.938965 135.044327 2087.856934 137.060104 12711.419922 137.067657 1809.909058 143.049271 5450.873047 143.057175 1080.208984 146.096848 1303.849976 149.060013 2551.850098 160.0522 857.310425 160.076401 914.341003 174.091263 1768.850952 178.078003 2000.561035 179.08551 2342.275879 190.086716 1014.763977 207.080231 1145.55603 END IONS BEGIN IONS TITLE=CCMSLIB00008851450 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Phyllocryptonine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]1(C2=CC3=C(OCO3)C=C2CC[N+]1(C)C)[C@@H](O)C4=CC(O)=C(OC)C=C4 INCHI=InChI=1S/C20H23NO5/c1-21(2)7-6-12-9-17-18(26-11-25-17)10-14(12)19(21)20(23)13-4-5-16(24-3)15(22)8-13/h4-5,8-10,19-20,23H,6-7,11H2,1-3H3/p+1/t19-,20-/m0/s1 INCHIAUX=KHTKKCKZTZMRIS-PMACEKPBSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851450 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851450 SCANS=1 102.046761 997.135376 103.054115 49858.820312 103.061172 7128.115234 103.074829 1054.891968 105.033554 13886.339844 105.040268 2485.487061 105.069695 6826.10498 105.07682 1203.118042 107.04924 4556.644043 108.020493 11279.150391 108.0271 1491.901978 109.064476 2677.062012 115.054146 12566.530273 115.062439 1825.014038 117.033058 1368.968994 118.04155 1511.453003 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202.085632 4912.934082 202.094772 1047.98999 203.093903 13115.990234 203.103241 2084.416016 204.056717 1469.176025 205.064651 28164.199219 205.073929 8839.817383 205.086319 1132.631958 205.09671 1025.93103 209.060532 4049.6521 210.067764 4775.166992 211.075012 2190.999023 212.083832 2855.75 221.059341 3668.701904 222.067413 6236.391113 222.077927 1292.05603 223.075027 4615.446777 224.082764 2488.887939 225.05484 3097.718994 225.091019 5345.058105 225.102386 840.189819 227.106979 1042.86499 233.059158 2179.407959 234.067505 2653.48999 235.074997 23576.560547 235.084885 4225.625977 235.099945 888.396973 235.109406 768.715271 237.05426 1924.0 237.090149 3169.808105 238.062271 3374.440918 238.073242 764.692505 239.07074 7841.625 239.106262 934.060181 241.048386 1502.780029 250.06221 1462.219971 251.069885 2927.753906 252.077789 2491.614014 253.049835 1272.807983 253.085846 1429.760986 263.070007 5487.51123 263.081635 1198.685059 264.078888 3699.924072 264.089752 782.201782 267.064941 4187.016113 268.072876 1597.896973 269.042725 907.00647 269.080719 1134.203003 279.065399 1260.180054 280.073822 1131.034058 281.080383 1248.084961 282.088898 1461.968018 283.058655 773.922607 298.085602 828.398621 END IONS BEGIN IONS TITLE=CCMSLIB00008851451 PEPMASS=310.144 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=IQAMDB NAME=Stephalagine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1C2C3=C(C(C=CC=C4)=C4C2)C5=C(OCO5)C(OC)=C3CC1 INCHI=InChI=1S/C19H19NO3/c1-20-8-7-13-15-14(20)9-11-5-3-4-6-12(11)16(15)18-19(17(13)21-2)23-10-22-18/h3-6,14H,7-10H2,1-2H3 INCHIAUX=NFEXDKYJEYMIMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851451 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851451 SCANS=1 151.054184 3075.547119 152.062057 15863.660156 152.07077 2966.574951 153.070129 3423.923096 163.054886 2290.053955 164.062073 7054.518066 165.069916 80496.007812 165.078537 13447.780273 165.095535 2429.75 167.085358 2079.556885 176.062042 11494.450195 176.070557 2532.298096 177.07019 20036.380859 177.078491 3263.910889 178.077728 219054.0 178.086609 38934.449219 178.105286 7383.217773 181.064453 3457.775879 187.053833 3107.446045 188.062134 16168.570312 189.069931 119943.796875 189.078964 18597.429688 189.098602 4994.255859 190.077606 61801.449219 190.088455 2043.354004 190.105255 2137.200928 191.085632 69860.578125 191.094681 10278.469727 191.117081 2454.175049 192.05658 4268.837891 193.06488 13574.120117 193.10112 8037.778809 194.07225 15003.740234 200.062759 2533.329102 201.069763 17499.400391 202.077637 43592.859375 202.087357 7764.111816 203.08548 18257.619141 203.0952 3265.878906 204.05722 2082.934082 205.064774 86053.257812 205.073898 12419.240234 205.093735 3419.687988 206.072525 41801.988281 206.081085 7862.259766 207.043961 5214.89209 207.080551 29000.320312 207.089294 4581.62793 209.096466 2710.0 216.057297 14027.089844 216.067169 2403.39209 217.064453 16087.080078 217.074692 2932.75293 218.072495 20516.380859 218.081665 3599.900879 219.08075 26780.070312 219.091095 4049.406982 221.059402 6550.979004 221.095871 7654.963867 222.068161 4623.367188 231.080124 3964.501953 233.059662 97729.84375 233.069611 35141.238281 233.090042 2898.960938 235.088943 2723.209961 245.059082 2160.690918 247.075714 17289.820312 247.086411 2661.860107 249.05426 9423.498047 249.090363 2343.25708 263.070557 26295.349609 263.081177 5043.688965 END IONS BEGIN IONS TITLE=CCMSLIB00008851452 PEPMASS=344.185 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=IQAMDB NAME=Tembetarine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[N+]1(C)CCc2cc(OC)c(O)cc2C1Cc3cc(O)c(OC)cc3 INCHI=InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1 INCHIAUX=ABSDACFLIMOXJY-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851452 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851452 SCANS=1 102.046211 3976.621094 103.054054 10666.480469 104.062004 2819.102051 105.032982 2312.004883 105.069511 6614.032227 107.048798 9841.927734 107.072807 2327.76709 108.056915 4427.51709 108.080879 2026.302002 109.064255 6115.507812 115.054131 197297.203125 115.061234 23499.220703 115.076332 2134.310059 115.079185 4861.009766 117.033157 2772.508057 117.069664 21327.679688 117.077255 3206.02002 119.048958 35449.25 119.056152 4622.326172 119.085411 2168.596924 121.06459 10432.150391 121.088646 2043.229004 122.036118 114503.5 122.043541 15834.990234 122.059074 2959.115967 122.096207 8528.962891 123.080704 2168.908936 127.053772 6419.327148 128.062225 2310.300049 129.069702 2705.189941 130.04129 5232.809082 131.049133 15961.450195 131.056641 2200.302002 131.072723 5910.62207 132.056686 8565.924805 132.080627 7817.645996 133.064697 5711.571777 135.043915 3297.697998 136.051758 11142.730469 137.059586 313710.59375 137.067245 36399.980469 137.083572 13838.910156 141.069992 3234.562988 143.049088 130532.296875 143.057236 16952.839844 145.064407 5698.058105 146.035919 3741.910889 146.060303 2121.77002 146.096329 14195.209961 147.043991 26772.910156 147.052185 4516.959961 147.080154 2221.24707 148.075729 2587.386963 149.059662 19839.269531 149.083221 2547.407959 150.091034 15795.049805 150.09903 2604.399902 151.075058 24924.410156 151.08316 3017.060059 152.06192 8697.921875 153.069717 13996.139648 153.077881 2333.551025 157.064636 2629.245117 159.044022 2313.031982 160.051788 45570.640625 160.059708 6049.663086 160.075958 11872.009766 161.083359 3857.988037 162.067642 6647.801758 162.090637 3381.999023 163.074722 3305.199951 164.070618 3029.74292 164.106873 31931.109375 164.114807 5219.744141 165.069611 12998.959961 166.077271 7752.881836 167.08548 6912.562988 168.0569 2435.523926 168.093246 2406.906982 169.064667 8812.425781 173.082779 2171.212891 174.067398 2756.48291 174.091354 18007.429688 174.101013 2722.695068 175.07489 11212.110352 175.098999 6050.560059 176.070648 4828.667969 176.106812 5437.852051 177.069611 3961.169922 177.078781 4970.024902 178.077438 39367.5 178.085754 18028.070312 179.085312 39473.949219 179.094208 8433.458008 181.064514 25904.419922 181.074692 3240.176025 181.100739 4629.13623 183.080429 2991.955078 189.069809 10917.099609 189.078903 2509.447998 190.07753 3995.724121 190.085754 8672.463867 191.085144 5117.087891 191.093948 3253.318115 192.101532 35975.609375 192.110794 4674.884766 193.109283 9685.298828 194.072281 6169.102051 195.080322 12018.200195 195.08876 2080.282959 196.052094 2364.741943 196.087906 8463.982422 197.059479 15598.639648 197.06955 2217.018066 205.064011 6477.055176 206.072433 5639.550781 206.117844 2590.437012 207.043365 2193.292969 207.080414 31207.910156 207.090088 4596.38916 209.059296 7372.150879 209.095535 4503.098145 210.066879 2714.549072 211.075012 10867.950195 212.046448 2296.343018 213.090347 2753.768066 218.073654 2022.480957 219.081192 2236.187988 221.059769 2172.475098 222.067215 2466.268066 223.074722 9746.512695 224.083069 14501.389648 225.054581 3155.908936 225.091095 5932.332031 226.06221 3582.091064 227.070328 3817.23999 235.075668 6524.134766 236.082596 2608.974121 237.054245 3074.150879 239.070465 2522.249023 239.106201 5930.047852 241.085785 8435.44043 251.070328 4079.425049 252.078812 3021.689941 253.086456 3553.644043 269.080872 7160.585938 END IONS BEGIN IONS TITLE=CCMSLIB00008851453 PEPMASS=312.123 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=IQAMDB NAME=Velucryptine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc(C(C(c2ccc(OC)cc2)=O)=NCC3)c3cc1OC INCHI=InChI=1S/C18H17NO4/c1-22-13-5-3-11(4-6-13)18(21)17-14-10-15(20)16(23-2)9-12(14)7-8-19-17/h3-6,9-10,20H,7-8H2,1-2H3 INCHIAUX=ASTOIWBYEXCYLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00008851453 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00008851453 SCANS=1 103.053986 1654.202026 104.049721 7044.974121 104.056496 1125.678955 105.05732 6038.561035 105.063629 879.862915 106.041046 1685.514038 107.049553 4334.292969 115.042114 874.368408 116.049706 62743.75 116.057037 8568.941406 117.034019 4549.25 120.044884 1196.303955 121.064682 1153.046997 130.065536 1002.702026 132.044189 4447.875977 133.0522 15183.849609 133.060287 2904.592041 134.03624 3188.438965 135.044296 10825.19043 135.052597 1498.192993 143.037079 944.989502 144.044769 9742.821289 144.052689 1531.421021 148.075546 802.20929 149.059845 15224.459961 149.068176 2569.405029 160.039505 1234.053955 161.047195 12665.69043 161.055481 1982.56897 176.070465 2675.483887 192.080826 919.30011 195.068024 873.258179 196.074966 927.889282 208.077408 896.18042 209.083527 1577.723999 210.091583 1296.199951 220.075348 3179.041992 226.086868 976.922119 236.070724 2136.1521 237.07785 3149.116943 238.086075 3502.893066 240.10228 1804.094971 252.101898 3070.917969 265.071991 1971.666992 265.076324 1663.303955 266.082672 840.627075 268.097656 991.309204 280.096924 1375.115967 END IONS BEGIN IONS TITLE=CCMSLIB00009919175 PEPMASS=284.128 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=IQAMDB NAME=Anaxagoreine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O[C@@H]1C2=CC=CC=C2C3=C4[C@@H]1NCCC4=CC(O)=C3OC INCHI=InChI=1S/C17H17NO3/c1-21-17-12(19)8-9-6-7-18-15-13(9)14(17)10-4-2-3-5-11(10)16(15)20/h2-5,8,15-16,18-20H,6-7H2,1H3/t15-,16+/m0/s1 INCHIAUX=QDXOCDFPAQQYKD-JKSUJKDBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919175 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919175 SCANS=1 152.061646 1814.227051 153.069336 1373.421021 165.069794 1234.738037 177.069611 1886.458008 178.077728 10083.429688 178.087814 1946.29895 179.085312 2788.836914 180.080704 7966.807129 181.065353 1615.69104 189.07016 2182.256104 194.096298 5586.121094 195.103531 1553.422974 204.08049 13207.099609 204.089905 2047.363037 206.095078 1480.651001 207.079819 1067.880981 220.075699 1368.917969 222.091324 2076.716064 232.075043 6996.061035 232.083618 1335.144043 236.070679 5882.716797 236.081177 1173.758057 249.078796 3004.751953 250.086456 2270.028076 251.093735 1375.074951 END IONS BEGIN IONS TITLE=CCMSLIB00009919176 PEPMASS=197.081 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=IQAMDB NAME=Asaronaldehyde [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=CC1=C(C=C(C(OC)=C1)OC)OC INCHI=InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 INCHIAUX=IAJBQAYHSQIQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919176 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919176 SCANS=1 106.041367 272.500793 107.012596 1683.348999 107.049286 442.453705 108.020508 1468.171997 108.026375 315.211395 108.029495 255.1875 108.056259 409.855286 109.028641 3973.887939 109.036194 592.176819 109.064941 1654.92395 109.073723 294.531586 110.036728 2406.422119 110.043686 308.844513 111.007065 520.077515 111.044151 16420.099609 111.051208 2748.302002 111.066376 589.435181 121.028992 1671.824951 121.036728 254.400299 123.044189 12529.019531 123.051857 1985.875 123.06208 447.602814 123.068756 501.01001 123.072136 367.746887 125.059509 2390.842041 125.067787 418.621887 137.023026 1233.515991 137.027298 420.834106 138.06781 344.226807 139.038956 1749.120972 139.047836 300.391113 151.038605 253.143997 165.017822 411.347595 END IONS BEGIN IONS TITLE=CCMSLIB00009919177 PEPMASS=268.133 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=IQAMDB NAME=Caaverine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=C(OC)C=C2C3=C1C4=CC=CC=C4C[C@H]3NCC2 INCHI=InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 INCHIAUX=DUSFBAYEYGRYOT-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919177 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919177 SCANS=1 115.054993 1725.755005 127.053947 1111.411011 128.06218 1837.866943 141.069855 3238.520996 151.054306 2594.433105 152.062561 7401.375 152.069901 1066.33606 153.069809 1552.947021 163.053589 1155.073975 164.062469 1290.347046 165.070023 59380.871094 165.0784 9443.695312 165.100037 1993.953979 175.054382 1607.551025 176.061798 2844.261963 177.070343 1737.088989 178.077744 23108.980469 178.086624 3980.278076 179.085709 26593.519531 179.094147 5110.695801 181.065323 1220.45105 189.070053 82130.1875 189.078674 12383.950195 189.101532 3205.836914 190.077789 39198.839844 190.086563 6853.37207 190.109543 1729.281006 191.085617 22752.359375 191.095169 5043.679199 194.071945 1463.024048 200.062286 17585.070312 200.07225 2728.795898 201.070038 27487.439453 201.077942 7390.673828 201.102188 1028.926025 207.08075 5191.451172 208.088104 2713.319092 217.064377 1719.161011 218.072449 4032.888916 219.080261 1554.478027 END IONS BEGIN IONS TITLE=CCMSLIB00009919178 PEPMASS=326.138 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=IQAMDB NAME=Cryptowoline [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c([C@@]([N@+]3(C)CC2)([H])Cc4c3cc5c(OCO5)c4)c1 INCHI=InChI=1S/C19H19NO4/c1-20-4-3-11-6-16(21)17(22-2)8-13(11)15(20)5-12-7-18-19(9-14(12)20)24-10-23-18/h6-9,15H,3-5,10H2,1-2H3/p+1/t15-,20-/m1/s1 INCHIAUX=GQIZBMAOHHBERD-FOIQADDNSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919178 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919178 SCANS=1 103.05452 1441.991943 105.069511 2789.691895 107.049255 1245.083984 108.056602 1641.795044 115.054291 1103.333984 136.051605 1769.31604 150.05423 1839.446045 150.0672 1074.130981 151.075165 1876.618042 164.070435 2674.555908 165.069214 1525.359985 174.055359 1947.062012 175.062546 2274.018066 188.071274 1110.600952 196.075546 1373.529053 208.112473 1004.159973 209.08284 1358.515991 210.091736 5940.833984 220.076614 1378.141968 221.082184 1095.935059 224.070618 1408.416016 224.106842 1621.983032 236.07019 2064.452881 236.106979 1923.340942 237.078247 4962.827148 237.088104 1207.743042 238.086151 10478.379883 238.096542 2543.447021 240.101791 1027.63501 250.086456 2639.971924 252.064804 1393.645996 252.101562 13318.679688 252.112335 1694.444946 253.072632 1183.619995 254.081146 8510.103516 265.072205 6196.801758 265.08316 1429.003052 266.08075 6270.553223 266.092194 1522.901001 267.088654 10092.389648 267.099976 1644.154053 278.080841 2025.42395 279.088593 1298.041992 280.096832 13611.820312 280.107727 2829.214111 282.075714 2926.281982 282.112366 1380.519043 294.074707 1907.522949 295.083862 14676.410156 295.093262 2957.410889 310.1073 25964.460938 310.118073 5135.332031 310.140533 1120.506958 END IONS BEGIN IONS TITLE=CCMSLIB00009919179 PEPMASS=272.092 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=IQAMDB NAME=Darienine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1=C2C(C3=C(OC)C(OC)=C(O)C=C3C2=O)=NC=C1 INCHI=InChI=1S/C15H13NO4/c1-7-4-5-16-12-10(7)13(18)8-6-9(17)14(19-2)15(20-3)11(8)12/h4-6,17H,1-3H3 INCHIAUX=BZDOUYRDEWHTCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919179 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919179 SCANS=1 102.046913 2227.430908 103.054405 6909.394043 115.054543 3176.025879 127.054459 16808.900391 127.061783 2994.149902 128.049377 4315.945801 128.062073 10431.209961 129.057495 4856.154785 130.065262 18577.240234 130.073334 3191.104004 140.049759 4834.61377 142.065308 6773.663086 143.073257 4380.220215 144.080719 2036.843994 153.057556 4481.253906 154.065399 107571.296875 154.073532 16515.619141 154.094055 4613.683105 155.073318 34049.058594 155.081589 5925.72998 157.052643 3422.904053 158.06015 8759.90918 170.060272 5589.388184 182.060135 10242.0 183.068176 54707.558594 183.076965 9132.147461 183.094879 2132.355957 184.039597 2047.797974 186.055008 6547.352051 198.055222 5439.964844 199.062744 2730.930908 210.05481 8863.635742 211.063141 4495.044922 214.049896 6651.729004 228.065399 3963.104004 238.050323 5448.948242 254.045517 3020.50708 256.060699 2342.628906 END IONS BEGIN IONS TITLE=CCMSLIB00009919180 PEPMASS=278.117 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=IQAMDB NAME=Dehydroroemerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CCc2c3c1cc(cccc4)c4c3c5c(OCO5)c2 INCHI=InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 INCHIAUX=YUWBTKIVDAWQHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919180 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919180 SCANS=1 163.054367 2878.225098 165.069397 6144.574219 165.07457 1090.051025 177.069214 3201.706055 178.077347 3813.144043 179.085953 1821.022949 180.080948 1099.22998 189.069153 1690.000977 190.064346 5661.169922 190.073914 1266.858032 191.072495 2174.37207 192.080124 2639.579102 193.065277 1660.468994 203.072372 3737.099121 204.080292 46568.878906 204.089798 13666.219727 204.107742 1917.287964 207.079391 1600.765991 207.103683 1346.020996 216.0802 1991.087036 217.063248 2308.322998 217.088043 3653.462891 218.059509 4997.223145 218.095642 7631.23291 218.106293 1441.358032 220.07518 8751.827148 220.086945 1378.578979 220.111633 2044.671997 221.059891 1032.090942 231.065536 1058.911987 232.075302 25365.720703 232.085022 4669.717773 232.100418 1095.801025 232.110886 1052.724976 234.090729 5454.845215 235.073853 1278.135986 246.054016 1063.009033 247.095352 1408.828003 248.070099 25720.119141 248.081497 4556.854004 248.095184 1014.297974 248.104874 1108.33606 261.077423 15620.080078 262.085388 9918.951172 262.09491 1936.244995 262.098541 1884.140991 263.093811 6905.032227 263.105499 1424.842041 276.065582 1077.932983 END IONS BEGIN IONS TITLE=CCMSLIB00009919181 PEPMASS=308.128 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=IQAMDB NAME=Dehydrostephalagine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1CC(OC)c2c3c1cc(cccc4)c4c3c5c(OCO5)c2 INCHI=InChI=1S/C19H17NO3/c1-20-9-16(21-2)13-8-15-19(23-10-22-15)18-12-6-4-3-5-11(12)7-14(20)17(13)18/h3-8,16H,9-10H2,1-2H3 INCHIAUX=GYYWWXHLQHSFIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919181 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919181 SCANS=1 165.070419 10878.450195 165.079056 2066.263916 166.065094 6399.701172 166.074173 2391.685059 177.070587 3077.509033 178.065002 3031.790039 179.073868 8132.727051 179.084473 2510.145996 180.081406 8991.161133 180.090942 2119.489014 190.065735 2333.850098 191.072861 6169.921875 191.084686 2018.709961 192.081085 10455.589844 193.052124 2623.00293 193.08902 3017.312988 194.060364 10393.44043 194.071136 2328.437012 194.096695 7797.971191 202.064758 5169.901855 203.073151 19631.689453 203.083282 3074.224121 204.081451 18665.0 204.091217 2282.018066 206.060181 2265.293945 206.096329 3162.313965 208.074722 3000.751953 216.081055 6501.568848 217.08905 7267.765137 218.096832 4717.579102 219.068207 12627.450195 219.078857 3105.374023 220.075851 55723.300781 220.085129 10346.990234 220.110245 2710.555908 222.090546 2809.024902 230.060608 4132.922852 231.06868 2789.840088 231.104355 2986.533936 232.076187 25973.330078 232.086548 5261.487793 232.111008 2527.47998 233.083603 9377.271484 233.093323 2055.2229 234.055069 10577.599609 234.065582 2111.586914 234.091553 28085.220703 234.102463 5716.602051 235.063202 5342.637207 246.055237 2305.333008 246.09169 4314.288086 247.063141 2674.312012 247.097778 2311.905029 248.070816 62062.679688 248.080017 17140.25 248.104218 3050.937012 260.070831 8999.373047 261.078796 95805.976562 261.090027 21651.900391 261.115265 3399.219971 263.057861 16315.139648 274.086182 2796.977051 275.094757 4036.518066 276.065735 12040.0 276.077057 2381.333008 276.10144 2836.600098 277.073883 26997.949219 277.084595 5793.208008 278.081207 14501.929688 278.092224 3549.093018 291.088837 12159.790039 291.100403 2176.898926 292.059937 2787.809082 292.09729 19499.529297 292.109314 3483.784912 293.10498 7645.298828 293.115051 2027.609009 END IONS BEGIN IONS TITLE=CCMSLIB00009919182 PEPMASS=293.128 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=IQAMDB NAME=Dragabine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN(C(N=C1)C2=C3C4=C1C=CC=C4)CCC2=CC5=C3OCO5 INCHI=InChI=1S/C18H16N2O2/c1-20-7-6-11-8-14-17(22-10-21-14)16-13-5-3-2-4-12(13)9-19-18(20)15(11)16/h2-5,8-9,18H,6-7,10H2,1H3 INCHIAUX=IYXPLTSTKGDBLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919182 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919182 SCANS=1 152.063202 302.004303 164.06041 807.760986 164.064606 276.876709 164.069107 275.017303 165.069687 2830.709961 165.079987 566.382324 176.062714 389.160889 177.05864 802.01178 177.070465 335.480194 178.078415 363.964508 179.073212 263.603607 179.085403 938.72052 190.064346 1034.25 190.074219 223.438202 191.07283 939.093628 191.080963 239.003906 192.079544 595.56012 193.051544 216.25 193.086502 280.184113 194.097656 355.489807 203.07338 605.272217 204.080933 837.640503 205.064285 269.964905 205.074921 275.605011 206.062866 208.015396 217.076935 221.423492 218.097382 839.780518 220.076721 490.843811 220.096573 228.699005 234.088394 232.125 234.093094 201.102295 235.094376 221.445404 250.083344 237.520798 END IONS BEGIN IONS TITLE=CCMSLIB00009919183 PEPMASS=312.123 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=IQAMDB NAME=Elmerrillicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(C1=C2OCO1)=C3C4=C2C(C(O)=CC=C5)=C5C[C@@]4([H])NCC3 INCHI=InChI=1S/C18H17NO4/c1-21-16-10-5-6-19-11-7-9-3-2-4-12(20)13(9)15(14(10)11)17-18(16)23-8-22-17/h2-4,11,19-20H,5-8H2,1H3/t11-/m1/s1 INCHIAUX=OVYRGVPJGVCXJE-LLVKDONJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919183 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919183 SCANS=1 151.053894 4964.129883 152.062119 9538.085938 152.070328 1988.890991 153.069717 10597.669922 153.078796 1798.365967 164.061783 7570.464844 165.069824 54300.691406 165.07869 8995.240234 165.095078 2393.201904 166.077637 40600.691406 166.08609 6144.638184 176.061859 13217.820312 176.070618 2517.062012 177.06958 15350.709961 177.076935 3211.464111 178.077591 37561.75 178.086426 7029.300781 178.108261 1688.866943 179.08551 15595.719727 179.093567 3177.674072 180.056885 2390.592041 181.064438 16253.700195 188.061935 1713.027954 189.069748 23565.519531 189.07872 4943.270996 190.077744 13591.25 190.086533 2879.532959 191.085526 9329.566406 192.056808 5437.628906 193.064453 16394.029297 193.074341 3076.537109 194.072235 36502.910156 194.081558 5204.682129 194.100601 1512.121948 200.06163 1727.557983 201.069565 4303.530762 202.077606 1989.83606 204.056686 4291.516113 205.064606 40017.359375 205.073914 6308.537109 207.080231 11159.740234 207.091248 1658.154053 208.052887 1502.905029 209.059921 4822.375 209.095825 1681.493042 217.064423 2650.154053 218.071899 4769.926758 219.080139 4246.241211 221.059601 21132.800781 221.068207 4407.332031 222.067429 10948.860352 222.076767 2130.295898 223.075424 3348.461914 233.05983 9861.96875 234.067307 5637.060059 235.075027 7495.71582 237.054367 1757.645996 247.075974 1717.244995 249.054291 13010.44043 249.064346 2087.946045 251.070526 3406.381104 261.05484 2012.046997 263.06955 4771.922852 265.049042 2798.520996 279.065216 2174.566895 END IONS BEGIN IONS TITLE=CCMSLIB00009919184 PEPMASS=298.143 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=IQAMDB NAME=Isopiline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c2c([C@@](NCC3)([H])Cc4c2cccc4)c3c(OC)c1OC INCHI=InChI=1S/C18H19NO3/c1-21-17-12-7-8-19-13-9-10-5-3-4-6-11(10)15(14(12)13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1 INCHIAUX=XLXSXOHBVGWKMT-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919184 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919184 SCANS=1 127.054115 1586.661987 141.06958 1949.411987 151.054367 5471.597168 152.061844 13610.009766 152.070663 2351.906006 153.069763 7009.187988 153.078781 1223.615967 155.049057 1600.47998 163.054657 1039.79895 164.061798 3721.019043 165.069702 29672.650391 165.078659 5772.5 165.089142 1004.564026 167.085434 19386.810547 167.093674 3077.687988 176.061996 12003.929688 176.071686 2214.88208 177.069855 27204.980469 177.078598 5050.333008 177.095596 1095.130981 178.077591 63356.230469 178.086472 9985.052734 178.104202 2256.167969 181.064651 2044.230957 187.05397 2696.204102 188.062088 12171.200195 188.070236 1815.274048 189.069901 34391.128906 189.07933 5742.331055 189.100525 1546.698975 190.077698 12331.980469 190.086655 2162.352051 191.085648 18122.970703 191.095718 2833.76001 192.056564 1072.845947 193.06514 1540.860962 194.072845 1056.161011 195.080246 5557.106934 195.090164 1001.872009 200.06192 1668.755005 201.069595 4886.605957 201.079346 1129.952026 202.077332 12661.259766 202.086639 1847.057007 204.056122 2287.470947 205.06456 82655.21875 205.074036 13610.799805 205.097397 3075.633057 216.056549 4178.071777 217.063904 3295.925049 218.072403 3513.64209 219.080139 5837.015137 219.09021 1214.473999 221.059677 4257.527832 221.069855 1037.067993 223.038589 2218.147949 223.075241 8110.288086 223.085526 1295.417969 233.059677 19908.880859 233.070312 3256.125 247.07402 2211.781006 251.069809 5999.209961 251.079544 1225.032959 END IONS BEGIN IONS TITLE=CCMSLIB00009919185 PEPMASS=338.248 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=IQAMDB NAME=Isopolyalthenol [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@@H]([C@@](CC1=CNC2=CC=CC=C12)3C)CC=C4[C@@]3([H])CC[C@H](O)C(C)4C INCHI=InChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)13-16-14-24-20-8-6-5-7-17(16)20/h5-8,10,14-15,19,21,24-25H,9,11-13H2,1-4H3/t15-,19-,21+,23-/m1/s1 INCHIAUX=LRFGMYZOHFCADE-NXWICYHLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919185 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919185 SCANS=1 103.054169 12314.389648 105.069901 13101.129883 106.065071 32796.320312 106.07206 5323.894043 107.085358 11158.849609 109.100891 2645.050049 115.053993 3834.64502 117.057053 6051.111816 117.069603 2081.998047 118.065269 3747.933105 119.085571 16455.380859 119.093163 2513.712891 120.08062 2541.935059 121.101105 3807.025879 128.049591 2093.389893 129.069763 2255.197021 130.065247 201228.703125 130.072617 28666.789062 130.091675 9028.039062 132.08078 12405.55957 132.088882 2044.625 133.101227 10383.589844 135.116714 5924.562988 143.072906 5581.705078 144.080658 8240.460938 145.100906 4457.725098 146.096497 2607.641113 147.11702 4213.618164 156.081253 2133.305908 158.096481 3121.585938 159.116959 3149.136963 167.072296 2026.095947 168.080643 3328.194092 170.096054 2492.124023 180.081039 4387.383789 181.088913 2423.695068 182.096802 4102.782227 184.11145 2044.998047 193.088791 2358.311035 194.096466 5899.916992 196.111832 2766.25293 208.111847 5006.940918 210.127472 2178.886963 220.111542 3407.181885 250.158493 2538.020996 END IONS BEGIN IONS TITLE=CCMSLIB00009919186 PEPMASS=242.081 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=IQAMDB NAME=Macondine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1=C2C(C3=CC=C(O)C(OC)=C3C2=O)=NC=C1 INCHI=InChI=1S/C14H11NO3/c1-7-5-6-15-12-8-3-4-9(16)14(18-2)11(8)13(17)10(7)12/h3-6,16H,1-2H3 INCHIAUX=LZSOUKMETUFSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919186 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919186 SCANS=1 101.038498 1695.812988 102.046394 1232.750977 103.054817 1051.952026 104.049751 4103.399902 114.045853 1326.569946 115.054382 81010.867188 115.061005 8088.762207 115.07856 1914.504028 116.06208 9972.140625 116.070564 1759.905029 117.064758 3389.89209 126.046288 1137.103027 127.054024 2602.553955 128.049515 6938.185059 128.058167 1129.121948 130.064697 1084.129028 139.053818 2819.615967 140.049881 2870.458008 140.061829 1797.098999 141.057632 9596.65332 141.068298 2617.895996 142.065247 134693.09375 142.073242 20102.339844 142.08876 4817.044922 143.07312 87007.953125 143.08107 13538.700195 143.096954 3025.656006 145.052155 1130.255005 152.049759 1286.994019 153.0569 3732.959961 154.064682 4342.933105 156.044113 3304.150879 166.065292 4935.418945 167.07341 15070.259766 167.08107 2712.922119 170.060257 76172.53125 170.068512 10596.259766 170.090317 3237.350098 171.067856 21663.929688 171.07637 3731.583984 182.059097 1382.310059 196.076218 1306.511963 198.055374 8959.646484 198.063934 1437.098999 199.062927 36549.839844 199.071014 6990.879883 199.094437 1520.887939 210.054581 1760.265991 END IONS BEGIN IONS TITLE=CCMSLIB00009919188 PEPMASS=298.143 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=IQAMDB NAME=N-methylcrotsparine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c(C2(C[C@]3([H])N(C)CC4)C=CC(C=C2)=O)c3c4cc1OC INCHI=InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m0/s1 INCHIAUX=PNJUPRNTSWJWAX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919188 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919188 SCANS=1 115.053925 1326.112061 117.057213 793.336426 128.062332 1032.071045 132.080231 781.624573 141.070099 2056.248047 147.067719 904.446716 151.053802 3425.397949 152.062088 14835.089844 152.070511 2039.920044 160.075714 2330.596924 165.070236 13183.169922 165.079041 2093.093994 166.077606 5416.939941 166.086197 970.91272 167.08519 5211.944824 167.094894 913.76947 169.064804 1271.31897 175.062683 752.864075 176.061844 6348.77002 176.070831 1891.574951 177.070084 6023.14209 177.076828 1111.13501 177.080643 988.09552 178.077469 3521.979004 179.085068 1803.958008 181.064636 2697.187988 183.07988 756.018005 189.07019 3087.272949 190.077637 870.511719 191.085571 1045.246948 194.072723 6755.698242 194.084106 867.020081 195.081207 4489.866211 195.089142 807.180786 197.060455 2599.539062 205.064301 1439.584961 207.080109 1450.56897 221.059326 1357.553955 223.075363 1527.276978 END IONS BEGIN IONS TITLE=CCMSLIB00009919189 PEPMASS=326.138 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=IQAMDB NAME=N-methylelmerrillicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(C1=C2OCO1)=C3C4=C2C(C(O)=CC=C5)=C5C[C@@]4([H])N(C)CC3 INCHI=InChI=1S/C19H19NO4/c1-20-7-6-11-15-12(20)8-10-4-3-5-13(21)14(10)16(15)18-19(17(11)22-2)24-9-23-18/h3-5,12,21H,6-9H2,1-2H3/t12-/m1/s1 INCHIAUX=OAEXGVZBEFKLHD-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919189 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919189 SCANS=1 151.054413 4991.312988 152.062134 7195.351074 153.069946 8947.501953 164.061981 5641.856934 165.070129 36249.761719 165.07843 6477.542969 166.077713 33937.238281 166.085693 5347.367188 176.062119 9877.960938 177.069901 14977.650391 177.078827 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3621.322021 554.219482 25165.759766 554.234619 6078.323242 555.227783 65113.53125 555.278564 1821.975952 569.243408 26872.119141 570.251099 88350.6875 570.304016 5410.931152 585.273499 5117.299805 END IONS BEGIN IONS TITLE=CCMSLIB00009919191 PEPMASS=571.258 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=IQAMDB NAME=N-methylurabaine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc(cc1CCN2)c(OC)c3c1c2c(c(c(N(CC4)C)c5c4cc(OC)c(OC)c65)c7c6cccc7)c8c3cccc8 INCHI=InChI=1S/C37H34N2O4/c1-39-17-15-21-19-27(41-3)37(43-5)33-25-13-9-7-11-23(25)31(35(39)29(21)33)30-22-10-6-8-12-24(22)32-28-20(14-16-38-34(28)30)18-26(40-2)36(32)42-4/h6-13,18-19,38H,14-17H2,1-5H3 INCHIAUX=OZRPTHFYXIEDGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919191 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919191 SCANS=1 220.0755 1072.343018 232.075974 2369.766113 232.112137 675.487915 233.082214 821.717102 234.090546 660.445923 235.099197 5438.551758 235.108414 1235.292969 246.091461 838.809021 247.09938 4171.88916 247.110107 689.971619 248.070206 805.193787 249.115067 3366.653076 249.125793 663.283386 250.122284 8098.161133 260.106598 699.924622 262.086273 2407.916016 262.095032 995.776489 263.094055 4044.746094 263.107574 628.206299 277.109985 1328.156982 278.11731 35410.308594 278.12796 7191.832031 278.155945 1252.666992 292.132751 1065.871948 293.1409 30712.169922 293.151215 6074.842773 293.181641 1261.30603 END IONS BEGIN IONS TITLE=CCMSLIB00009919192 PEPMASS=609.295 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=IQAMDB NAME=Norcycleanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]1(Cc2ccc3cc2)c4c(oc5ccc(C[C@@]6(c7c(O3)c(OC)c(OC)cc7CCN6C)[H])cc5)c(O)c(OC)cc4CCN1C 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400.204956 421.934204 535.2099 451.637695 566.254211 524.342529 578.251953 636.916992 578.260803 335.64389 609.296509 791.751282 END IONS BEGIN IONS TITLE=CCMSLIB00009919193 PEPMASS=345.096 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=IQAMDB NAME=Pachypodol [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc(cc(O)c12)cc1oc(c3cc(OC)c(O)cc3)c(OC)c2=O INCHI=InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3 INCHIAUX=KQFUXLQBMQGNRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919193 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919193 SCANS=1 109.028183 2424.022949 115.053574 1851.301025 121.028427 1463.5 122.035873 1713.125 123.007965 1861.753052 123.044243 2682.346924 124.052948 1225.485962 150.030807 1723.915039 151.038925 12587.019531 151.046509 2305.960938 160.052399 1705.144043 161.059204 1725.139038 167.034058 2968.2771 171.043762 4236.237793 175.075577 2234.083008 185.06015 1249.000977 188.046829 4435.500977 199.039093 1520.223999 203.070343 4753.278809 213.055283 1368.057983 216.042053 10205.910156 216.051315 1453.432007 227.034546 1081.354004 229.04953 1845.765015 231.065063 17022.970703 231.075317 3271.113037 241.047745 1554.453003 241.052261 1076.088989 243.065598 1589.202026 244.036667 2921.957031 258.051636 2893.391113 259.059998 12794.769531 259.070862 2560.165039 271.060272 1161.097046 272.032013 2563.522949 283.061005 1457.321045 286.04776 4020.425049 287.054932 13640.849609 287.065918 2961.707031 301.070984 3581.805908 314.042236 11711.269531 329.065613 5686.407227 329.077759 1096.286987 END IONS BEGIN IONS TITLE=CCMSLIB00009919194 PEPMASS=338.248 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=IQAMDB NAME=Polyalthenol [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@@H]([C@@](CC1=CNC2=CC=CC=C12)3C)CC[C@]4([H])C3=CC[C@H](O)C(C)4C INCHI=InChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)13-16-14-24-20-8-6-5-7-17(16)20/h5-8,11,14-15,18,21,24-25H,9-10,12-13H2,1-4H3/t15-,18-,21+,23-/m1/s1 INCHIAUX=KKNODFPXRCYCJH-LJTXAQECSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919194 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919194 SCANS=1 102.046722 2025.141968 103.05426 37447.171875 103.061371 5634.992188 103.0774 1277.077026 105.069725 9786.024414 105.076492 1669.800049 106.065086 14081.549805 106.072281 2394.766113 107.085342 7442.649902 107.091949 1515.123047 109.101112 1226.921997 115.053886 1464.762939 117.057198 2000.083008 117.069756 3135.4021 118.065414 1088.259033 119.085777 12278.19043 119.093643 1904.656006 120.080757 3009.319092 121.101059 1445.938965 128.049713 9199.266602 128.060394 1588.817017 129.069229 1074.255981 130.065277 401064.90625 130.07283 36204.171875 130.091583 19265.189453 133.101227 5572.771973 135.116913 1493.224976 142.077347 1262.557983 143.073059 1076.437988 143.085144 1427.598999 144.08075 4826.458008 144.091949 1283.567993 145.101288 4095.352051 147.116898 2633.279053 157.101242 1432.564941 159.116745 1850.282959 180.080063 1790.506958 182.096405 1465.636963 193.087738 1158.607056 194.095749 2355.52002 196.110992 1149.698975 220.112366 1215.540039 221.118484 1154.630005 END IONS BEGIN IONS TITLE=CCMSLIB00009919195 PEPMASS=328.154 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=IQAMDB NAME=Scoulerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c(CCN3Cc4c(O)c(OC)ccc4C[C@@]32[H])c1 INCHI=InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1 INCHIAUX=KNWVMRVOBAFFMH-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919195 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919195 SCANS=1 103.054138 4816.399902 105.069923 2832.926025 106.065178 7298.623047 107.049263 6827.22998 107.056 1104.708984 107.073021 4750.916016 107.080185 1012.093994 108.057007 9503.078125 108.064743 1491.453979 115.05439 6102.679199 116.04982 1113.621948 117.057396 2196.710938 118.041435 1850.084961 118.064926 17459.289062 118.072655 2580.418945 119.049156 41579.769531 119.056602 6027.867188 120.044319 3880.861084 121.064796 2587.917969 122.036263 5520.974121 123.043907 1120.937012 123.080704 4607.013184 130.06514 1067.312012 131.049393 1967.863037 133.052444 5324.490234 133.064575 2069.866943 134.060165 77274.453125 134.067993 12220.0 134.086914 2857.602051 135.044098 1902.089966 135.067978 142738.59375 135.0755 19397.539062 135.09465 4680.089844 136.051819 23748.359375 136.060013 4444.571777 137.06752 2548.35498 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1490.219971 210.091766 1290.81897 218.072723 1781.302002 219.080276 2927.24292 220.07518 1958.194946 221.06015 1185.400024 223.075485 1515.837036 224.082626 1366.223022 224.106827 2557.967041 225.090485 1193.376953 226.086975 1424.776978 227.094635 1041.786987 234.066269 1397.983032 235.075974 2340.360107 236.083252 2181.875977 236.106888 1165.406006 237.079071 4553.787109 237.089615 1837.178955 238.08606 2924.791992 241.086746 1561.098999 242.116333 1201.886963 251.093384 1780.256958 252.077835 1020.987976 252.101913 7647.725098 252.11319 1351.609985 253.086136 1839.235962 254.081146 1479.734985 255.088821 1122.88501 264.101471 1118.748047 265.073608 2488.414062 265.086304 1075.087036 266.081573 3534.361084 266.091705 1097.03894 266.117279 2011.337036 268.096649 1733.64502 269.081268 1225.227051 269.104187 1482.115967 270.111542 1670.468018 279.089386 1221.69104 280.096863 5877.327148 280.109009 1127.845947 281.104462 9744.514648 281.116272 1967.425049 282.075623 2830.566895 283.084778 1873.061035 284.128021 3443.907959 294.111542 1493.375977 296.127777 5130.73584 296.139557 1171.526001 297.099182 2970.483887 298.107635 1479.439941 312.122559 5493.430176 312.135254 1241.206055 END IONS BEGIN IONS TITLE=CCMSLIB00009919196 PEPMASS=312.123 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=IQAMDB NAME=Calycinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]1(NCC2)Cc3cc(OC)cc(O)c3c4c1c2cc5c4OCO5 INCHI=InChI=1S/C18H17NO4/c1-21-11-4-10-5-12-15-9(2-3-19-12)6-14-18(23-8-22-14)17(15)16(10)13(20)7-11/h4,6-7,12,19-20H,2-3,5,8H2,1H3/t12-/m1/s1 INCHIAUX=PTEWWARRGIJHQK-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919196 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919196 SCANS=1 139.054596 384.72641 151.054855 715.871521 152.061996 1723.647949 152.068741 497.9375 153.070587 1537.055054 153.076233 346.6185 164.064056 427.459991 165.070145 16603.099609 165.078796 2740.485107 165.089722 665.07312 165.099792 736.598022 166.077637 12005.929688 166.086243 2001.896973 166.09874 434.353302 166.107468 495.058685 168.054413 439.055115 168.05899 319.694702 176.062286 4487.801758 176.071808 908.836121 177.07016 3780.784912 177.079086 616.444214 178.077637 6940.661133 178.086975 1320.698975 178.099548 330.356812 179.049774 875.095886 179.08577 2137.678955 179.095535 393.3573 180.057129 405.486694 181.064774 2383.549072 181.074326 405.097504 188.06221 338.862488 189.070007 2104.947021 189.07962 555.79718 190.078918 573.483582 191.085922 477.346191 193.064728 5933.786133 193.074692 833.729797 193.098343 325.867188 194.072876 20982.660156 194.081985 3863.094971 194.100006 811.311096 204.057251 2356.39502 204.065613 434.740997 205.064667 4431.935059 205.073883 940.428284 206.072327 2587.927979 206.081818 753.62738 207.080246 1637.807983 208.08873 865.463074 209.060211 614.619019 209.095322 2294.366943 209.10582 500.842987 210.067947 367.588013 217.064774 342.5242 218.073166 342.850006 220.053192 439.050415 221.05925 2417.118896 221.068085 538.909912 221.093765 403.907501 222.06749 6052.932129 222.076828 1208.764038 222.089981 316.73761 224.083954 777.187927 233.059891 488.849091 234.066208 1255.546021 235.075943 1243.96106 236.082123 435.544586 237.091049 3977.730957 237.10199 701.553223 247.078003 486.611115 249.054138 329.450012 251.06958 487.25061 263.069305 382.251587 277.087982 503.859406 END IONS BEGIN IONS TITLE=CCMSLIB00009919197 PEPMASS=368.126 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=IQAMDB NAME=Clolimalongine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1C[C@@]2(CCN3)[C@]3(CC(Cl)C24CC=C(OC)C4=O)C(OC)=C1OC 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8031.695801 187.07547 2440.618896 195.080109 2038.253052 196.051361 3348.225098 196.075485 2094.61499 197.059387 9133.398438 198.067825 4490.687012 199.038849 4369.23291 199.074799 3955.480957 201.090698 3367.444092 211.074677 2335.798096 213.054184 3773.929932 214.062088 8166.729004 215.070496 3847.156006 225.054596 3417.988037 226.06163 2608.979004 227.070099 2010.891968 229.086014 2600.166992 242.05748 2857.011963 END IONS BEGIN IONS TITLE=CCMSLIB00009919198 PEPMASS=607.28 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=IQAMDB NAME=Coclobine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2cc(CC3=NCCc4c3cc(Oc5c6c(CCN([C@@]6([H])Cc7ccc(O2)cc7)C)cc(OC)c5OC)c(OC)c4)cc1 INCHI=InChI=1S/C37H38N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m0/s1 INCHIAUX=VKYYZOPCSAFKST-LJAQVGFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919198 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919198 SCANS=1 190.087418 695.932312 220.096588 351.007904 222.111496 434.078796 222.11644 418.002014 278.116302 461.558807 333.121246 380.915985 384.157959 458.362213 386.175842 875.498718 485.203278 367.110596 502.168304 400.152008 517.185913 301.809814 518.19281 448.824188 519.205078 513.161926 529.211975 564.039612 532.208069 646.39978 532.214355 590.62207 543.223511 312.864807 545.202698 822.64093 545.211914 1056.637939 547.22052 324.911896 559.223267 876.191772 561.203308 514.586182 561.238525 1301.203003 561.255249 398.967499 564.236511 405.033508 575.252197 1265.906006 575.262695 595.482788 577.233521 1289.592041 591.248413 2287.460938 591.257568 1095.822021 591.270203 510.4888 607.274597 424.852905 607.281311 523.307312 607.290527 334.860199 END IONS BEGIN IONS TITLE=CCMSLIB00009919199 PEPMASS=208.097 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=IQAMDB NAME=Corydaldine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc2c(C(O)=NCC2)cc1OC INCHI=InChI=1S/C11H13NO3/c1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2/h5-6H,3-4H2,1-2H3,(H,12,13) INCHIAUX=MQKFSXLBPPCAGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919199 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919199 SCANS=1 101.038727 2631.081055 102.046349 26071.560547 102.052956 4557.637207 102.069862 1012.13501 103.054306 93620.15625 103.061127 13800.879883 103.074554 3474.917969 104.061905 15802.410156 104.068626 2819.88208 105.03347 28743.689453 105.039886 4280.528809 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135.044098 32367.119141 135.051865 5405.202148 136.07576 1464.21106 137.059738 1020.995972 144.044983 2370.006104 145.052338 1613.100952 146.059921 11295.179688 146.067825 2097.962891 147.043716 7334.525879 147.052078 1382.01001 148.051987 2675.733887 148.075912 1666.0 149.059784 6393.788086 149.067688 1124.657959 150.067551 2736.175049 162.053894 1448.209961 163.07579 2175.979004 172.038879 2799.699951 174.054901 7463.229004 174.065247 1086.140991 END IONS BEGIN IONS TITLE=CCMSLIB00009919200 PEPMASS=342.17 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=IQAMDB NAME=Corytenchine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc2c([C@]3([H])Cc4c(CN3CC2)cc(OC)c(O)c4)c1 INCHI=InChI=1S/C20H23NO4/c1-23-18-9-14-11-21-5-4-12-8-19(24-2)20(25-3)10-15(12)16(21)6-13(14)7-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1 INCHIAUX=ZMCOANUSZBGLSK-INIZCTEOSA-N PUBMED=N/A 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151.053986 1033.805054 152.061935 2799.206055 153.069962 3122.583008 154.078049 1111.659058 164.06218 1033.942017 165.069977 26176.550781 165.078613 4804.736816 165.090424 1049.463013 165.099182 1066.014038 166.077637 11625.110352 166.08609 1868.620972 168.056244 1454.137939 176.062012 5054.103027 176.07048 1055.073975 177.069656 6159.045898 177.07869 1130.677002 178.077393 10053.580078 178.086609 1782.626953 179.085495 9404.103516 181.064392 3594.345947 181.101273 1214.582031 182.072067 1344.189941 189.070129 12592.290039 189.079559 2271.163086 190.077255 10045.509766 190.087357 2027.869995 191.085434 11839.639648 191.09552 2224.64209 193.064789 14280.139648 193.074432 2200.013916 194.072235 15360.469727 194.081573 2105.205078 201.069443 2248.584961 202.076965 1499.897949 204.056534 1346.390015 205.065002 10228.650391 205.074142 1488.520996 207.080399 7378.148926 207.090271 1288.203003 208.088135 3109.633057 209.096069 1425.717041 210.06665 1521.593018 211.075256 4621.808105 211.084015 983.812378 217.064285 1084.234985 218.072281 2996.620117 219.080307 3947.072021 221.059982 11393.480469 221.070007 2024.781982 222.067322 17298.080078 222.077881 2777.106934 233.059677 1326.593018 235.076065 3614.531982 236.083191 1537.152954 237.090393 1366.27002 239.070007 5632.89502 239.078949 1266.692017 249.054779 1937.213013 250.06192 1109.321045 251.070602 1824.452026 263.069702 1933.131958 267.064514 2411.674072 END IONS BEGIN IONS TITLE=CCMSLIB00009919202 PEPMASS=625.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Dauricine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]1(CC2=CC=C(O)C(OC(C=C3)=CC=C3C[C@@]4([H])N(C)CCC5=CC(OC)=C(OC)C=C45)=C2)N(C)CCC6=CC(OC)=C(OC)C=C16 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179.103897 112.5 188.081467 420.423615 189.091644 1096.107056 189.101776 164.413605 189.114426 142.054398 190.085892 529.60553 191.096436 184.507797 192.101791 539.379822 193.108826 445.190887 202.085052 102.5 203.107193 169.516098 204.100204 265.742493 205.110519 110.0 206.117325 4835.998047 206.128693 667.564819 206.141937 207.840897 206.149124 230.175797 208.088074 108.854202 210.101379 126.010803 213.090698 306.476501 225.096329 102.826302 227.105713 357.338989 227.11763 100.550598 235.076447 167.985107 238.099121 176.542206 239.106277 369.920197 239.115723 142.041702 241.121124 189.184006 246.105774 136.184402 248.120087 116.612503 249.090042 226.332001 251.105362 408.070312 251.112839 120.538101 252.113998 210.226303 253.121506 187.963699 254.093582 103.982597 254.131058 490.882111 255.101837 126.424202 255.124832 215.981003 263.104401 118.642899 264.118011 111.011398 266.095093 199.801193 266.129181 750.338074 266.141998 168.672394 267.105804 211.878693 267.11618 119.9161 268.10849 238.386795 268.14917 195.882599 269.117004 616.905884 269.126038 128.863495 278.128479 227.157196 279.09845 180.507797 279.1427 197.1465 281.082642 124.509598 281.117798 195.25 282.126892 267.802094 283.096527 105.5625 283.130066 232.196396 295.134583 187.285706 295.1633 112.167198 297.111359 129.863602 333.144531 112.535698 355.136169 151.671402 361.144104 309.412415 362.152191 166.080399 372.137848 125.236198 375.156067 197.0401 375.167603 177.686096 376.170868 198.270798 386.148743 127.192902 387.157318 182.811493 419.213715 153.048096 429.189636 119.8125 432.215637 138.724396 520.22467 170.636398 532.218323 136.013 536.223694 135.083298 536.237976 102.641296 550.231995 156.163498 551.237061 322.798706 551.247803 256.467896 578.251892 140.693893 582.27771 112.1968 582.283264 123.463203 594.293579 151.213699 END IONS BEGIN IONS TITLE=CCMSLIB00009919203 PEPMASS=561.238 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=IQAMDB NAME=1,2-dehydrotelobine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(o3)c4c(CCN([C@@]4([H])Cc5ccc(Oc6c(OC)ccc(CC7=NCCc(c8)c7cc3c8o2)c6)cc5)C)c1 INCHI=InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1 INCHIAUX=KRRIBHWRCGOGAF-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919203 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919203 SCANS=1 146.061005 353.959106 158.060928 369.033813 160.07518 741.959595 172.076935 973.667603 174.091125 400.456787 188.069748 600.403625 188.073044 372.7453 190.086548 402.750488 192.101669 370.739899 248.070389 359.914398 248.1073 747.979919 249.114655 870.203918 250.08728 443.005615 263.094543 746.514221 263.129791 1135.744019 264.101654 755.386108 265.108459 766.166626 278.114685 485.680603 278.12088 366.324005 279.125732 516.302917 280.097565 369.325287 280.133209 420.518188 304.083313 521.17157 315.112488 393.118286 317.127838 1527.222046 317.138306 459.832001 319.107391 3414.406006 319.115234 1032.214966 319.12738 379.21579 329.128296 606.372925 330.136444 359.987 331.143372 469.291412 333.12204 1038.682007 334.130188 1813.350952 334.142303 363.846497 358.144531 363.587494 368.124664 372.779297 370.1427 454.559204 371.150452 355.299011 372.157318 383.757385 384.156189 589.111511 386.137024 731.978699 386.144562 355.729309 400.153473 422.809204 409.156067 700.301025 411.167053 750.823914 411.17572 426.092987 423.171906 629.711975 424.142303 408.570892 434.174438 392.557312 439.165924 3674.092041 439.192413 380.207794 459.179169 427.223389 470.181305 481.332214 475.205292 401.789703 476.185425 412.593292 485.18576 485.520111 486.165619 532.189209 486.173889 361.792297 487.175751 415.431213 487.202301 369.708099 488.185211 376.8284 489.193481 361.494202 489.217133 526.02533 490.167053 521.793274 490.201233 530.03363 498.166107 579.618408 500.152344 473.435486 500.187286 459.318207 501.183044 2417.138916 501.212891 607.007324 502.149567 360.193115 503.197601 1452.145996 503.209625 416.902405 504.180573 601.598999 505.185699 549.333313 513.182861 1242.985962 514.166931 500.071686 514.184937 1763.996948 515.196594 4682.088867 515.213623 746.378418 517.212036 2794.986084 517.22699 554.858582 518.196228 2372.326904 527.195801 2270.02002 528.197021 364.920898 528.208679 808.356873 529.172668 714.974426 529.211792 8654.676758 529.226501 980.762695 530.181824 711.098022 530.195862 2017.671997 531.204651 3219.079102 531.227417 436.359192 533.242676 465.948914 545.207642 15097.799805 545.22937 2012.863037 545.246643 557.843079 545.263977 515.32843 560.226501 410.390503 561.238159 4084.39502 END IONS BEGIN IONS TITLE=CCMSLIB00009919204 PEPMASS=338.139 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=IQAMDB NAME=Dehydrodiscretine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c(C(C=3)=[N+](CC2)C=c4c3cc(OC)c(OC)c4)c1 INCHI=InChI=1S/C20H19NO4/c1-23-18-10-15-12(7-17(18)22)4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(15)21/h6-11H,4-5H2,1-3H3/p+1 INCHIAUX=YKOWIGFWFQCIKO-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919204 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919204 SCANS=1 194.09552 1824.619995 196.075836 1332.359009 204.080795 2065.948975 205.08876 1761.48999 206.096756 1323.712036 219.068283 1256.324951 220.075516 2686.783936 221.082794 5519.555176 221.092834 1098.215942 222.09108 32001.730469 222.100113 6405.961914 222.114136 1348.734985 222.125809 1166.956055 224.070847 1049.227051 232.075668 1353.866943 233.083237 7278.179199 233.092926 1404.761963 234.091263 13307.980469 234.100311 2711.207031 236.070007 3874.160889 237.07872 1409.958984 240.101974 1349.676025 247.063202 1277.279053 249.077591 3876.200928 250.086197 73301.59375 250.096603 12143.860352 250.120972 3684.906006 251.093964 58103.941406 251.104477 11081.959961 251.128922 2326.072998 261.078064 2573.524902 262.086121 28298.75 262.096283 4959.541016 262.112 1154.857056 262.123718 1141.156006 264.065521 6211.032227 265.109802 5383.995117 265.120544 1289.526978 266.117676 6761.149902 266.129181 1049.401001 277.073517 1742.758057 277.109924 1591.779053 278.081085 66510.132812 278.091583 12193.990234 278.117188 8469.00293 279.08902 170943.203125 279.099823 28383.419922 279.121979 8062.601074 290.081116 1115.796997 292.060516 7541.043945 292.071991 1522.017944 293.105469 2036.718994 294.112457 66647.8125 294.122467 8226.982422 294.148773 2528.361084 306.076538 12379.349609 306.111877 1135.162964 307.083923 155831.40625 307.09491 25425.509766 307.118225 7592.938965 321.099609 1814.401001 322.107147 25127.119141 322.11911 5335.243164 322.136322 1211.45105 322.148224 1026.463013 323.115875 18015.720703 END IONS BEGIN IONS TITLE=CCMSLIB00009919205 PEPMASS=328.154 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=IQAMDB NAME=11-demethyldiscretine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(O)cc2c([C@]3([H])Cc4c(CN3CC2)cc(OC)c(O)c4)c1 INCHI=InChI=1S/C19H21NO4/c1-23-18-8-13-10-20-4-3-11-6-16(21)19(24-2)9-14(11)15(20)5-12(13)7-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 INCHIAUX=ZZYJKSMFUQNPFO-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919205 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919205 SCANS=1 103.054543 786.102295 105.070168 1123.406982 106.065125 2561.444092 106.071457 547.653503 107.049599 1191.603027 107.072899 4207.674805 107.080696 545.922913 108.05706 2224.656006 108.063904 467.963715 115.05452 1188.092041 116.049545 970.315613 117.057526 1369.359009 118.041435 463.766815 118.065216 5869.649902 118.072243 619.070374 119.049309 7576.216797 119.05706 1228.991943 120.044495 2195.26001 121.065292 561.554199 122.036583 1053.880005 123.080856 2334.704102 130.065582 748.042175 131.048859 688.012024 131.072052 418.286011 133.052185 1581.097046 133.063599 473.056793 134.06012 41058.738281 134.067749 6381.776855 134.082794 2051.834961 135.043915 471.505707 135.068054 72917.703125 135.07605 10972.070312 135.091034 3560.388916 136.052155 4917.542969 136.060089 860.471985 137.059937 1993.812988 146.035248 997.378418 146.060242 2977.444092 146.068314 496.854187 147.068237 1581.488037 148.039932 1009.809021 148.075638 689.788879 150.091568 1292.557007 151.075089 6364.150879 151.083542 1145.92395 161.047867 1911.265991 161.058777 1096.501953 162.055084 7653.349121 162.062469 1576.970947 163.063065 324309.59375 163.071259 34186.21875 163.091766 16200.299805 164.079758 531.753906 176.070557 5912.958008 176.0802 759.580078 178.076065 501.336914 178.086487 153516.296875 178.095459 22331.5 178.113037 6903.356934 181.064651 422.286102 189.070145 421.295197 190.078568 445.841309 190.086716 755.719299 191.094101 411.007385 195.08226 728.472595 207.081146 718.901428 219.078613 764.578796 224.106445 879.282715 226.087173 421.041809 227.093918 662.594177 235.07486 430.759613 238.086533 420.793701 240.10556 512.18927 242.118164 529.423523 252.1026 796.610291 253.085724 418.296906 270.112396 564.263184 281.104004 598.586182 282.077087 478.953003 284.127869 484.145386 296.128204 432.325195 312.122711 1596.264038 312.133545 559.973022 END IONS BEGIN IONS TITLE=CCMSLIB00009919206 PEPMASS=342.17 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=IQAMDB NAME=10-demethylxylopinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]1(Cc2cc(OC)c(O)cc2CN1CC3)c4c3cc(OC)c(OC)c4 INCHI=InChI=1S/C20H23NO4/c1-23-18-9-13-6-16-15-10-20(25-3)19(24-2)8-12(15)4-5-21(16)11-14(13)7-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1 INCHIAUX=MFPSOYWOZQIKMB-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919206 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919206 SCANS=1 107.049324 564.085388 118.065971 1045.910034 119.04911 428.653687 120.057327 341.778809 121.064407 658.584229 130.064957 977.022583 131.072861 7921.855957 131.080688 1354.244019 131.09169 317.283203 133.05246 500.17981 133.060806 396.345215 134.07373 446.974609 135.044281 485.684204 135.069794 522.62793 136.051529 320.459412 146.059036 685.724792 147.067749 2331.978027 147.075851 398.333313 148.052353 579.454773 148.075623 12945.089844 148.083191 1883.81604 148.094467 502.879913 148.103592 413.467499 151.07515 384.007904 159.067749 3068.391113 159.076691 593.051208 160.075699 1828.677979 161.083054 410.921295 163.062515 1753.491943 165.090164 978.275818 165.096451 319.505188 174.055405 1017.301025 175.061844 337.401489 176.070267 14977.94043 176.078262 3350.803955 176.090393 628.177979 176.100235 652.719788 177.078278 13660.919922 177.086975 2355.351074 177.098587 446.322296 177.108063 433.37851 190.085251 591.367615 192.101379 18012.570312 192.111481 3184.876953 192.133316 665.270386 268.0979 420.33429 END IONS BEGIN IONS TITLE=CCMSLIB00009919207 PEPMASS=342.17 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=IQAMDB NAME=Govanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1cc([C@@]2([H])N(CC3)Cc4cc(OC)c(OC)cc4C2)c3cc1OC INCHI=InChI=1S/C20H23NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1 INCHIAUX=YCBKBUUDECGKKX-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919207 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919207 SCANS=1 103.054291 8963.444336 104.062057 5375.348145 105.069946 13615.25 105.077362 2477.568115 106.065277 18652.640625 106.071732 3239.300049 107.049423 15619.019531 107.056381 3161.981934 107.073105 13302.19043 107.080391 2204.63208 108.057152 7558.423828 115.054268 9801.563477 115.061455 2097.058105 116.049713 8070.201172 116.062439 2068.783936 117.057709 6497.166016 118.041367 14367.049805 118.049019 2165.245117 118.065239 18894.789062 118.072502 3255.460938 119.04908 11007.509766 120.044655 13638.530273 120.055618 4207.35791 121.065056 9165.300781 122.072548 2049.773926 130.065536 2648.981934 131.049255 4596.934082 132.044067 2027.921021 133.052429 10480.540039 133.064713 13254.0 133.072906 2308.486084 134.036285 3281.676025 134.060318 88131.898438 134.068069 12849.120117 134.0867 3816.226074 135.044052 13485.419922 135.052536 2237.965088 135.068207 76308.671875 135.076035 11077.469727 135.094986 3217.944092 136.052124 21611.650391 136.060013 3823.564941 143.049225 2660.979004 145.052094 2695.443115 146.036331 5373.800781 146.060165 17517.039062 146.068497 2955.145996 147.044006 2221.386963 148.039398 13213.910156 148.048538 2366.583984 148.076477 3258.874023 149.059937 7468.26416 150.067657 17194.919922 150.075989 2848.899902 150.091843 7623.923828 151.075424 16947.550781 151.084152 3009.183105 161.047226 33025.609375 161.059464 14703.139648 161.067322 3254.508057 162.055252 178805.09375 162.063477 24394.009766 162.084702 8210.881836 163.063477 1554934.0 163.09288 90078.203125 165.091537 6545.649902 175.062775 2713.35498 176.070679 30401.470703 176.079895 5595.929199 178.086792 787385.8125 178.117447 41974.609375 190.086502 3993.339111 191.085739 2514.811035 191.093857 2593.200928 207.080719 2629.829102 235.074921 2165.24292 240.101822 2138.106934 251.094086 3158.333008 252.102692 2865.23999 265.109955 3275.948975 266.080902 2199.019043 266.117523 7443.198242 268.096405 5535.942871 279.088776 2323.248047 280.096832 5490.041992 281.104248 3629.205078 282.112396 2445.113037 283.120514 2051.775879 293.105255 3562.782959 294.112701 3569.224121 296.091858 3248.525879 296.126923 2111.274902 326.138367 3367.343018 END IONS BEGIN IONS TITLE=CCMSLIB00009919208 PEPMASS=607.28 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=IQAMDB NAME=Guattamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(C(OC1=C(C(OC)=CC(CCN2C)=C1[C@@]2(CC3=CC4=C(O)C=C3)[H])OC)=C5)=CC6=C5C(CC(C=C7)=CC4=C7OC)=NCC6 INCHI=InChI=1S/C37H38N2O6/c1-39-13-11-24-19-34(43-4)36(44-5)37-35(24)29(39)17-22-6-8-30(40)26(14-22)27-15-21(7-9-31(27)41-2)16-28-25-20-33(45-37)32(42-3)18-23(25)10-12-38-28/h6-9,14-15,18-20,29,40H,10-13,16-17H2,1-5H3/t29-/m0/s1 INCHIAUX=FUXUCSVYWNRCDR-LJAQVGFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919208 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919208 SCANS=1 161.083496 506.364014 174.091553 430.265503 190.086243 1733.811035 204.102539 537.508301 206.116028 901.291687 222.111816 1667.003052 354.149994 517.213074 367.164825 401.210693 368.1633 684.955383 370.14566 588.701477 371.1474 514.070129 372.159027 734.217529 384.157898 891.386719 386.17627 1926.13501 400.150787 658.583374 401.18573 1557.587036 402.169342 1183.68103 416.210815 563.737671 500.189697 443.680206 502.200928 506.6008 515.194702 445.729797 518.195068 3070.99707 518.205139 764.587891 529.211182 558.976379 529.219971 418.907104 530.194885 2683.36499 530.216309 543.435486 534.190186 1146.546021 543.230164 994.676025 545.205078 2490.673096 545.217773 726.031677 546.187866 632.052979 546.227722 580.490417 548.20575 693.343384 548.216248 463.00769 550.222473 671.57251 557.241821 696.251526 559.222778 3603.696045 559.238586 429.942413 560.203674 1489.85498 560.235901 439.254608 561.238464 5749.954102 561.256409 999.692017 562.238403 456.102112 564.231934 557.864014 564.243469 1013.544006 573.238647 476.576385 575.253418 8068.519043 575.267639 794.687622 576.261047 1293.317017 577.243469 765.638916 591.249146 3722.438965 591.265991 804.866516 607.278137 2231.587891 607.29364 598.22052 END IONS BEGIN IONS TITLE=CCMSLIB00009919209 PEPMASS=621.259 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=IQAMDB NAME=Guattaminone [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(C(OC1=C(C(OC)=CC(CCN2C)=C1[C@@]2(CC3=CC4=C(O)C=C3)[H])OC)=C5)=CC6=C5C(C(C(C=C7)=CC4=C7OC)=O)=NCC6 INCHI=InChI=1S/C37H36N2O7/c1-39-13-11-22-18-32(44-4)36(45-5)37-33(22)27(39)15-20-6-8-28(40)25(14-20)26-16-23(7-9-29(26)42-2)35(41)34-24-19-31(46-37)30(43-3)17-21(24)10-12-38-34/h6-9,14,16-19,27,40H,10-13,15H2,1-5H3/t27-/m0/s1 INCHIAUX=XJCFRRLSRUABCT-MHZLTWQESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919209 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919209 SCANS=1 116.050415 201.979507 162.055878 160.113693 172.076553 101.6875 173.062241 117.509598 174.056061 159.126297 174.092468 167.166702 175.061768 151.520798 176.073471 144.232101 188.069977 128.680603 188.083054 163.175003 189.079926 181.026306 190.083893 131.755493 202.086456 192.75 206.083481 120.633301 206.114227 123.3125 236.126297 139.508301 286.096375 123.471199 322.104767 120.260803 330.113403 178.022202 350.138458 114.449997 365.117859 104.375 367.1185 143.790894 368.128326 119.629204 369.134735 152.1875 377.147919 165.892899 380.170471 117.031303 382.144287 137.395203 390.143402 122.785698 398.129608 102.927498 399.146942 114.514397 472.169495 102.0 490.192627 140.5 498.173004 312.731903 498.190308 127.362801 502.168304 166.388107 514.193909 114.380096 516.177063 331.422394 526.060974 145.005402 528.144104 121.686401 528.181152 390.323486 529.216309 113.625 530.161621 173.086197 530.191895 225.433899 530.21051 165.425995 531.190796 156.785706 532.174805 256.501099 542.164612 127.666702 542.191284 223.361694 543.187622 175.473907 544.174255 912.575195 546.152893 116.625 546.200134 260.47641 557.178223 305.594696 557.20575 147.133102 558.195862 141.4534 560.18573 103.291702 560.202271 407.730011 560.215027 159.473206 560.236389 102.1418 562.198608 242.413803 562.220886 128.045502 573.187134 226.194702 573.201904 799.331421 574.211182 121.662498 574.231628 121.494003 575.193481 107.0933 575.213684 462.377594 576.233032 206.022003 576.248962 121.900002 589.196411 117.440201 589.231384 239.252594 589.253723 140.079407 591.214722 112.785103 603.245605 416.815399 603.252075 141.6875 603.262146 127.396004 621.18811 128.633102 621.261169 230.920593 END IONS BEGIN IONS TITLE=CCMSLIB00009919210 PEPMASS=344.149 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=IQAMDB NAME=4-hydroxywilsonirine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=C(OC)C=C2C3=C1C(C=C(OC)C(OC)=C4)=C4C[C@]3([H])NC[C@@H]2O INCHI=InChI=1S/C19H21NO5/c1-23-14-5-9-4-12-17-11(13(21)8-20-12)7-16(25-3)19(22)18(17)10(9)6-15(14)24-2/h5-7,12-13,20-22H,4,8H2,1-3H3/t12-,13-/m0/s1 INCHIAUX=PHYCJVQUJONSNZ-STQMWFEESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919210 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919210 SCANS=1 163.052338 295.649292 166.914703 103.041702 175.056335 163.326904 176.062927 726.370483 176.067535 151.001801 176.072784 190.097595 177.070358 335.587311 177.076294 126.564003 178.078888 2505.260986 178.086411 661.539185 178.098877 172.289307 178.1091 164.645203 180.055695 183.375 181.047928 100.125 181.067795 286.117615 182.070847 146.208298 183.075668 183.024994 184.050751 150.020798 187.05455 186.125 187.294998 411.556793 188.06279 198.993607 188.071472 123.506203 189.070511 1231.817017 189.081894 178.778198 191.086746 120.810799 193.067688 120.620201 194.073059 133.444397 195.081299 515.889771 195.093307 106.017899 201.067993 152.408295 204.05336 185.454498 204.057938 340.361511 204.065811 110.025002 204.081741 214.806503 205.064148 2823.696045 205.074768 554.505371 205.089294 145.100403 205.099411 179.375 206.073654 2957.485107 206.086258 484.562012 206.093399 190.7202 206.103607 173.806503 207.081879 239.820404 209.056656 105.892899 213.090561 226.454498 213.100723 123.0 213.110901 120.360298 216.059357 647.891785 216.064804 122.461098 217.066818 195.75 218.073578 215.041702 218.084991 119.796097 219.044525 695.47937 221.097641 404.728485 226.06218 244.076904 231.079269 239.107803 232.051666 758.297485 232.061783 246.512207 233.061035 296.003601 233.083664 197.027802 234.067276 2405.684082 234.077316 469.413391 234.095108 191.0 239.107895 126.142899 243.039536 193.444397 243.044662 104.284103 243.049744 147.569 245.057297 197.818207 247.041794 153.005997 249.090759 493.923096 250.087738 247.414307 250.821518 146.285706 259.076508 155.031296 261.054291 966.698486 261.064087 271.521515 262.061646 422.662811 262.088287 151.942505 266.093506 178.360306 277.083954 172.164505 295.085785 185.692307 END IONS BEGIN IONS TITLE=CCMSLIB00009919211 PEPMASS=352.118 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=IQAMDB NAME=Imenine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(C1=NC=C2OC)c3ccccc3c4c1c2c(OC)c(OC)c4OC INCHI=InChI=1S/C20H17NO5/c1-23-12-9-21-16-15-13(10-7-5-6-8-11(10)17(16)22)18(24-2)20(26-4)19(25-3)14(12)15/h5-9H,1-4H3 INCHIAUX=FJMPJHSWPARBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919211 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919211 SCANS=1 139.054276 7624.521973 165.070084 7572.176758 166.06517 10725.650391 167.073318 14279.290039 168.056778 5345.911133 177.057495 6541.106934 190.065445 7732.416992 191.073257 10598.419922 192.08075 9007.554688 194.06015 25458.880859 194.068588 4572.800781 195.067947 61650.730469 195.077179 9621.566406 196.051697 4864.869141 202.065628 4345.027832 203.072723 5649.300781 204.080795 10978.950195 205.052612 18317.240234 205.062408 4788.674805 206.06015 7606.871094 208.075516 6608.077148 218.060242 7975.046875 219.067932 38990.671875 219.077713 7625.625977 220.075562 28573.669922 220.085602 5600.179199 221.047226 18708.990234 221.058334 4917.523926 222.055038 35671.550781 222.064728 6996.974121 223.062851 48097.101562 223.072998 8042.62793 230.060089 5292.854004 231.067825 4739.337891 232.075775 17597.019531 233.047165 15691.19043 233.083847 6886.408203 234.054703 8063.23291 234.091125 8108.682129 235.062714 18974.179688 236.070618 10210.450195 244.076248 4212.119141 246.054993 10009.459961 247.062744 30375.630859 247.073502 6232.436035 248.070801 33368.371094 248.081436 6158.530762 249.042465 4144.106934 250.050049 114123.898438 250.060394 16607.650391 250.082916 6322.494141 251.057999 317744.09375 251.067856 35088.089844 251.09375 18032.619141 258.055542 4452.976074 259.062653 5795.73291 260.071045 17785.099609 261.042206 29154.470703 261.052368 4558.875 261.078583 11967.110352 262.086243 16645.140625 263.05777 13120.5 264.065979 18420.470703 265.073212 11165.110352 266.08139 4541.689941 272.07132 7126.49707 273.0784 5987.444824 274.050201 10013.339844 275.057861 57698.871094 275.068359 10908.75 276.065674 90054.703125 276.076416 14556.950195 276.098602 4089.146973 277.037323 14468.040039 278.04483 17637.269531 279.052826 258005.796875 279.062714 30599.369141 279.090363 14304.910156 288.065765 16138.330078 289.073761 11991.860352 290.045227 9006.433594 290.081329 41088.140625 290.092743 7968.618164 291.052887 9797.203125 292.060547 37419.789062 294.075928 14885.070312 302.044647 9727.777344 302.080841 4659.277832 303.052734 21208.460938 303.063293 5105.930176 304.060455 43582.980469 305.031799 32237.099609 305.041931 7301.703125 306.076111 4039.73999 316.060303 4170.195801 318.07608 43552.378906 318.088165 8834.524414 320.055298 21961.830078 320.067078 4482.699219 322.070892 18444.529297 END IONS BEGIN IONS TITLE=CCMSLIB00009919212 PEPMASS=611.312 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=IQAMDB NAME=Isodaurisoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]1(CC2=CC=C(O)C(OC(C=C3)=CC=C3C[C@@]4([H])N(C)CCC5=CC(OC)=C(O)C=C45)=C2)N(C)CCC6=CC(OC)=C(OC)C=C16 INCHI=InChI=1S/C37H42N2O6/c1-38-14-12-25-19-34(42-3)33(41)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 INCHIAUX=VMGXSDYPKKPINM-FIRIVFDPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919212 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919212 SCANS=1 107.04911 915.824585 131.049255 750.986084 132.081161 648.498108 137.059891 1627.694946 143.049728 2949.404053 143.058838 522.906677 144.057281 538.974609 145.065445 926.194275 151.075302 3178.539062 151.083237 561.175781 158.072708 1940.202026 159.079742 597.40271 160.051636 690.976379 160.075836 1685.264038 161.059753 926.829102 162.091751 866.883484 163.076035 510.723297 165.091034 4133.229004 165.099457 612.047119 167.08609 508.473389 174.067963 1902.968994 174.091492 1630.973022 175.075607 6164.60498 175.084808 767.182983 175.09938 1462.615967 175.107513 500.328308 176.107925 529.51947 177.09111 1480.06897 178.085068 1786.44104 188.106552 545.61499 189.091202 4901.667969 189.100449 1131.406006 189.114426 565.221375 190.086121 2441.665039 190.095871 581.585327 191.093948 1977.749023 191.104385 719.906982 192.101669 13610.25 192.111038 2178.121094 192.123688 560.009888 192.133591 571.564575 195.080994 1924.595947 204.102219 1555.237061 206.117615 30351.330078 206.127167 5467.076172 206.145386 1664.453979 207.080124 1137.911011 208.088913 503.098389 211.075012 1274.671021 213.09137 3291.787109 213.101578 716.789795 219.079163 646.203186 220.088104 530.706177 223.077423 880.485413 224.082779 1041.474976 225.090561 1772.98999 226.099106 534.676697 227.106873 1389.162964 235.075806 800.433411 236.083267 509.653107 237.090729 2147.814941 238.099274 1363.099976 239.106979 1250.665039 240.114426 1586.51001 241.12178 580.132629 249.091583 648.422913 250.097992 786.020325 251.106674 768.774475 252.114471 4797.390137 252.125519 829.710999 253.086349 701.962219 254.093628 631.893311 255.102005 1658.917969 255.125229 799.859924 265.085114 689.766479 267.102081 1904.353027 267.11441 613.44812 268.10849 1187.616943 269.117157 1058.807007 270.125916 1061.666992 280.110443 504.700287 282.125244 1292.927979 343.132019 856.934326 361.143372 869.270508 362.149628 743.931091 372.136414 656.313293 373.143555 1627.401001 375.158813 1086.297974 375.176392 761.158081 376.167175 777.641296 386.149811 604.776184 387.158966 1066.089966 402.169708 654.925476 403.174988 1048.489014 404.177765 2011.384033 404.189362 690.022888 405.187378 684.01062 405.195496 578.210999 417.190063 533.830688 418.197876 681.245117 522.204956 579.596924 537.224915 915.509277 568.265747 1173.93396 568.272156 1089.41394 580.269165 1972.774048 580.282104 518.484314 611.311768 688.659424 END IONS BEGIN IONS TITLE=CCMSLIB00009919213 PEPMASS=192.102 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=IQAMDB NAME=Isopycnarrhine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[N+]1=Cc2c(CC1)cc(O)c(OC)c2 INCHI=InChI=1S/C11H13NO2/c1-12-4-3-8-5-10(13)11(14-2)6-9(8)7-12/h5-7H,3-4H2,1-2H3/p+1 INCHIAUX=UPORENIOMOVKGN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919213 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919213 SCANS=1 103.05426 21908.230469 103.060791 4236.021973 104.049606 23663.109375 105.033363 6884.791016 105.057365 31299.300781 105.064438 4386.559082 106.041641 4380.499023 106.065277 32238.210938 106.072235 5382.573242 107.049202 103070.898438 107.056137 13785.450195 107.070816 5484.713867 108.056953 4691.86377 116.0495 13871.910156 117.05748 23896.759766 118.065407 13389.589844 119.073425 5540.344238 120.080902 209403.40625 120.087906 25455.630859 120.106346 8720.761719 121.064949 10522.169922 130.065201 58536.941406 130.072083 9470.481445 131.049545 5690.478027 131.073074 81361.132812 131.080933 12336.259766 132.044464 22953.650391 132.080948 28343.929688 132.0896 4051.545898 133.052399 334382.5 133.059631 35679.359375 133.079193 14027.759766 134.067368 6148.706055 146.060257 17789.75 147.068085 103959.898438 147.076431 16055.44043 147.092041 5299.044922 148.075958 715550.875 148.084061 39375.75 148.093216 45120.910156 148.103836 37192.859375 160.075806 5812.168945 161.047073 4281.562988 176.070816 17985.490234 177.078445 7561.960938 END IONS BEGIN IONS TITLE=CCMSLIB00009919214 PEPMASS=577.27 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=IQAMDB NAME=Isotrilobine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(o3)c4c(CCN([C@@]4([H])Cc5ccc(Oc6c(OC)ccc(C[C@]7([H])N(CCc(c8)c7cc3c8o2)C)c6)cc5)C)c1 INCHI=InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1 INCHIAUX=SVMNNRZZJAFEJM-NSOVKSMOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919214 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919214 SCANS=1 227.105896 2178.368896 292.097137 1128.760986 294.111877 7041.672852 294.123322 1210.97998 306.112 1102.822998 308.126587 2606.947021 309.136169 5116.707031 318.111908 1221.515991 319.120178 3905.769043 319.144012 1872.54895 320.128448 4112.317871 322.144318 1344.616943 332.128479 1558.828003 334.14267 1080.329956 335.138702 14654.540039 337.154175 2465.082031 349.154297 2545.141113 351.170593 1010.596985 503.18631 1189.380981 503.206665 1290.420044 514.202148 1434.718018 516.179382 5194.624023 518.195618 2689.920898 520.210876 1783.329956 530.196045 9383.885742 530.21106 1105.878052 534.227722 2641.491943 544.212463 1454.371948 546.227295 6179.342773 546.243286 1678.280029 548.243774 2696.444092 561.238159 4167.676758 577.271118 6252.876953 END IONS BEGIN IONS TITLE=CCMSLIB00009919215 PEPMASS=334.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Limalongine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1C[C@@]2(CCN3)[C@]3(CCC24CC=C(OC)C4=O)C(OC)=C1OC INCHI=InChI=1S/C18H23NO5/c1-22-12-4-5-16(14(12)21)6-7-18-15(24-3)13(23-2)11(20)10-17(16,18)8-9-19-18/h4,19H,5-10H2,1-3H3/t16?,17-,18+/m1/s1 INCHIAUX=YTYROCNIOIJAQT-RWZMTBSZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919215 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919215 SCANS=1 105.069572 568.744324 107.048431 610.695374 115.054482 2293.925049 115.060989 507.091705 117.069878 602.824219 127.05497 722.878418 128.06192 2844.697998 128.069839 506.117615 129.069626 1263.266968 131.049576 566.339417 133.052124 566.242004 133.06572 1279.293945 139.055023 937.808716 141.069351 2932.287109 141.077988 571.15387 142.076584 571.553894 145.065094 696.719116 152.047089 560.240417 152.061768 1067.802979 153.069855 1604.767944 154.077316 725.041504 155.049057 732.502808 156.056427 1369.100952 157.065186 1154.719971 159.081116 925.148315 165.069778 1052.160034 168.056686 764.764526 169.06398 1496.526978 170.071976 579.809692 171.07962 1551.21106 173.058365 801.948914 181.065094 817.621887 182.073044 1172.647949 182.096436 562.238281 183.080841 928.570984 184.051712 1176.227051 185.060257 871.933411 187.074738 1028.786011 188.082825 585.346375 189.091309 512.6875 195.082092 571.019897 197.060791 1011.328979 198.068008 1115.411011 199.076416 1304.973999 215.069138 519.663086 227.070694 639.456726 233.080246 883.543091 END IONS BEGIN IONS TITLE=CCMSLIB00009919216 PEPMASS=356.186 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=IQAMDB NAME=Menispermine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[N+](CCc1c2c3c(OC)c(OC)c1)(C)[C@]2([H])Cc4c3c(O)c(OC)cc4 INCHI=InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1/t14-/m1/s1 INCHIAUX=XQINTCORIZHGFD-CQSZACIVSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919216 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191.094528 502.459412 193.066254 387.071899 200.063431 368.781799 201.069427 2275.861084 201.07872 395.214691 202.077621 3442.948975 202.08548 520.919983 205.064865 6051.566895 205.076248 954.628723 205.085709 259.440613 205.091904 221.110596 205.09877 233.288101 206.072113 5171.498047 206.105331 219.611893 207.082306 335.609406 208.090057 278.329407 216.05957 964.563904 217.065231 666.315308 218.073746 1159.010986 219.081055 686.125671 220.089264 427.311005 221.058838 307.437988 221.096375 1634.55603 221.108276 296.091705 224.070419 587.780273 229.06311 321.804413 231.080322 301.905304 234.066742 541.97998 247.073883 874.478088 247.084351 260.484589 253.073715 784.653625 500.079285 200.507401 END IONS BEGIN IONS TITLE=CCMSLIB00009919221 PEPMASS=370.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=N-formylduguevanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(C1=C2OCO1)=C3C4=C2C(C(O)=CC(OC)=C5)=C5C[C@@]4([H])N(C=O)CC3 INCHI=InChI=1S/C20H19NO6/c1-24-11-5-10-6-13-16-12(3-4-21(13)8-22)18(25-2)20-19(26-9-27-20)17(16)15(10)14(23)7-11/h5,7-8,13,23H,3-4,6,9H2,1-2H3/t13-/m1/s1 INCHIAUX=MEXCYVWBWRRLHQ-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919221 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919221 SCANS=1 141.068771 635.034424 151.054718 626.529785 152.062317 1532.093994 153.069824 2225.058105 153.078049 540.567078 164.06279 644.706421 165.070007 2971.646973 165.07811 593.674622 166.077393 1781.379028 167.086151 1004.934998 168.092163 608.063171 169.064758 931.095093 177.070374 1024.386963 178.077423 3311.498047 178.087265 582.694824 179.08548 1981.688965 180.093872 583.049011 181.064835 7843.946777 181.073425 1401.322998 181.08905 891.945618 183.080536 1345.892944 189.069702 599.867493 191.07196 829.116272 192.057114 1540.69104 192.080872 916.116028 193.063538 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247.06044 709.207825 249.053543 789.866821 249.078857 550.634277 251.069794 2026.957031 252.077957 2091.146973 252.085724 660.125916 252.101212 726.020081 253.085495 679.638489 263.069824 1189.506958 264.078186 648.574707 265.050323 1264.154053 265.087341 852.004028 266.081421 826.071472 267.065643 514.575989 279.064697 862.578674 280.07373 895.682312 309.078522 542.735291 END IONS BEGIN IONS TITLE=CCMSLIB00009919222 PEPMASS=609.296 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=IQAMDB NAME=2'-norguattoguianine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(C(OC1=C(C(OC)=CC(CCN2C)=C1[C@]2(CC3=CC4=C(O)C=C3)[H])OC)=C5)=CC6=C5[C@](NCC6)([H])CC(C=C7)=CC4=C7OC INCHI=InChI=1S/C37H40N2O6/c1-39-13-11-24-19-34(43-4)36(44-5)37-35(24)29(39)17-22-6-8-30(40)26(14-22)27-15-21(7-9-31(27)41-2)16-28-25-20-33(45-37)32(42-3)18-23(25)10-12-38-28/h6-9,14-15,18-20,28-29,38,40H,10-13,16-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=AKWOOAJQRQRUCU-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919222 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919222 SCANS=1 121.064468 1022.046997 135.080612 1313.5 143.049545 1253.130005 145.064468 2004.172974 148.076447 1004.958008 151.075302 2420.910889 159.080368 2968.068115 160.07518 2858.049072 161.060226 1107.30896 161.083221 1102.207031 162.091446 6463.190918 163.063004 1579.963989 165.092163 1288.557007 174.091263 3141.698975 175.075348 2378.361084 175.098892 1905.560059 176.071518 1552.444946 177.079147 1377.83606 177.090286 1212.510986 178.086227 11160.589844 178.094574 2002.366943 181.065048 1030.467041 189.090775 1210.281982 190.085739 2144.416016 191.094971 1148.618042 192.101456 1165.728027 195.081772 1492.187012 204.101791 2656.521973 205.109299 1075.468018 206.081238 1040.428955 206.117233 1933.170044 208.096436 3002.924072 209.095596 2024.574951 211.075317 2441.625 213.091446 3242.354004 219.124512 1423.687012 220.097519 1128.760986 222.11232 1118.573975 225.091888 1330.025024 227.10701 3764.856934 234.111023 1390.366943 237.090591 1257.312012 239.106995 1772.302002 241.121109 1533.91394 321.126953 1158.869019 326.136749 1086.916016 337.14563 1170.224976 350.136139 1360.965942 357.149139 1034.869995 367.165527 12965.049805 367.177704 2818.366943 369.147552 1544.70105 369.180084 1328.215942 371.127472 4229.441895 371.135284 1531.54895 373.14212 1133.468018 381.180939 1840.052002 385.144409 1032.572021 386.150543 11375.490234 386.164124 2200.087891 401.174286 2585.525879 402.145752 1983.618042 402.182739 2110.88501 417.170441 1114.869019 520.215149 1325.791016 532.210693 2062.655029 534.225647 1127.120972 546.227417 2055.748047 548.208984 1468.785034 549.224365 1175.296997 549.233459 1053.618042 550.222595 1330.409058 562.220276 1839.400024 562.230164 1115.07605 563.252258 1041.244995 566.254517 2468.941895 578.254639 2071.092041 592.269592 1261.703979 593.268127 1061.411011 609.295715 4468.371094 609.312134 1164.255005 END IONS BEGIN IONS TITLE=CCMSLIB00009919223 PEPMASS=340.154 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=IQAMDB NAME=Northalicthuberine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CNCCC1=CC(OC)=C(OC)C2=C1C=CC3=CC4=C(OCO4)C=C32 INCHI=InChI=1S/C20H21NO4/c1-21-7-6-13-9-18(22-2)20(23-3)19-14(13)5-4-12-8-16-17(10-15(12)19)25-11-24-16/h4-5,8-10,21H,6-7,11H2,1-3H3 INCHIAUX=NHVNARZVZZJBSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919223 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919223 SCANS=1 151.054214 4512.581055 152.061935 5629.651855 153.070099 6924.265137 165.069901 70198.726562 165.078354 10815.709961 165.095703 3174.394043 167.085464 7700.583008 176.062073 14765.339844 177.071091 74738.773438 179.08548 23403.199219 179.094498 3971.662109 181.064728 4067.514893 189.069794 26108.109375 189.07869 4505.199219 190.077682 13517.860352 191.085602 16115.969727 191.094543 3085.039062 193.06485 29463.619141 193.073654 5390.424805 195.080566 3271.300049 204.056778 4025.576904 205.064911 100795.703125 205.074066 13953.179688 205.093399 4385.632812 207.080338 23788.599609 207.08992 3925.115967 208.088364 6617.408203 209.059555 9156.879883 217.064545 9280.980469 218.072449 3901.818115 219.080292 13986.769531 220.088318 12755.389648 221.059616 25709.070312 221.068771 5429.24707 221.095642 3760.520996 222.067383 9025.401367 223.075348 53681.53125 223.08461 8235.46875 233.059998 50621.390625 233.069855 8196.975586 235.075439 149963.59375 235.084686 18721.330078 235.110641 7355.434082 237.054565 5104.775879 247.0755 18152.339844 247.088943 3067.579102 249.05452 14179.769531 249.093033 3604.308105 251.070282 41826.261719 251.080811 7241.501953 261.054901 26131.779297 263.070221 57454.199219 263.080597 9065.25 265.049072 6446.879883 265.086395 7551.875977 277.08609 6577.25 278.093719 21987.830078 278.103912 4330.066895 279.065216 60583.640625 279.076111 10743.709961 293.082977 3142.321045 END IONS BEGIN IONS TITLE=CCMSLIB00009919224 PEPMASS=623.312 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=IQAMDB NAME=Obaberine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2cc(C[C@@]3([H])N(CCc4c3cc(Oc5c6c(CCN([C@@]6([H])Cc7ccc(O2)cc7)C)cc(OC)c5OC)c(OC)c4)C)cc1 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1 INCHIAUX=FBCXFKWMGIWMJQ-IHLOFXLRSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919224 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919224 SCANS=1 121.06575 556.50061 135.081223 504.562988 146.095795 630.718872 160.076218 572.75 162.091873 533.571228 174.091553 2807.698975 174.099884 451.353394 176.107346 1519.921021 188.108307 421.473389 190.085159 705.58197 191.094742 545.060608 192.102661 503.077789 206.116959 660.056824 213.090103 572.241821 227.106049 550.843323 241.122604 569.481628 253.122375 461.723907 265.086792 459.322815 280.110535 687.803772 281.115906 429.57959 340.154358 402.501404 363.171295 409.62561 381.181274 3578.441895 546.226379 485.898712 548.242859 640.201172 561.236023 481.338898 562.222473 420.420105 564.238159 682.236328 577.269897 445.447906 580.270691 819.721313 592.269409 524.040283 593.259766 491.687988 607.279663 546.847778 623.308777 1485.852051 END IONS BEGIN IONS TITLE=CCMSLIB00009919225 PEPMASS=595.28 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=IQAMDB NAME=Obamegine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(CCN([C@@]2([H])Cc3ccc(Oc4c(O)ccc5c4)cc3)C)c2cc1Oc6c(O)c(OC)cc7c6[C@](C5)([H])N(C)CC7 INCHI=InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1 INCHIAUX=XGEAUXVPBXUBKN-WUFINQPMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919225 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919225 SCANS=1 131.050034 240.483002 146.096313 461.286804 148.074829 477.773407 160.075485 273.643005 161.08049 208.218094 162.092789 544.848572 174.092682 826.04303 175.098953 390.296997 176.06871 250.923096 176.073639 341.111298 176.106415 306.959808 177.07962 242.873596 189.078903 219.819 190.08493 417.187714 191.092468 314.844513 192.102722 2220.974121 192.114838 214.534897 253.086456 273.148407 266.094177 268.196289 279.122314 224.103806 326.137543 239.232101 352.15271 257.140015 367.164612 2566.236084 367.175964 656.53717 370.153656 241.399902 518.197266 278.518188 532.206848 276.513702 532.215332 402.739288 548.203003 270.428497 549.211975 308.818115 562.209656 236.185699 564.235352 1054.880981 578.230774 294.0 595.280212 592.458191 595.289368 333.504791 END IONS BEGIN IONS TITLE=CCMSLIB00009919226 PEPMASS=609.296 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=IQAMDB NAME=Oxyacanthine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=Oc1c2cc(C[C@@]3([H])N(CCc4c3cc(Oc5c6c(CCN([C@@]6([H])Cc7ccc(O2)cc7)C)cc(OC)c5OC)c(OC)c4)C)cc1 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 INCHIAUX=HGNHIFJNOKGSKI-WDYNHAJCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919226 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919226 SCANS=1 145.064453 444.995605 146.095779 563.214905 160.076721 441.394287 174.090958 1952.845947 174.100388 463.332703 175.099884 469.056885 176.071045 405.610504 176.107178 965.291504 190.085342 876.785583 191.096039 390.065399 192.101929 562.490723 199.075195 663.084778 206.080688 539.866272 211.075531 674.062927 213.09108 835.26532 225.090103 467.104797 239.06926 631.573425 251.10228 631.880371 280.109131 547.366882 335.138733 371.039307 340.153046 471.372314 350.139374 559.38562 351.149261 508.671906 365.146027 631.71698 365.18985 377.333313 381.180695 2407.525879 381.192383 630.446228 532.21051 782.458374 535.20752 511.311615 546.2276 509.52771 547.219604 381.47171 550.220459 758.129517 562.219849 739.877014 563.249695 409.703094 566.250977 689.38208 566.268188 373.516998 578.256531 554.520081 593.26355 614.599426 609.294067 589.617126 END IONS BEGIN IONS TITLE=CCMSLIB00009919227 PEPMASS=368.149 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=IQAMDB NAME=Oxypalmatine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc(CCN2C(c3c(OC)c(OC)ccc3C=C24)=O)c4c1 INCHI=InChI=1S/C21H21NO5/c1-24-16-6-5-13-9-15-14-11-18(26-3)17(25-2)10-12(14)7-8-22(15)21(23)19(13)20(16)27-4/h5-6,9-11H,7-8H2,1-4H3 INCHIAUX=MZIUUCTTWZPXOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919227 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919227 SCANS=1 191.073868 801.902222 206.059708 1195.890991 219.067627 1013.046997 220.075943 2458.60791 221.083344 849.259521 234.055313 1418.563965 234.091583 1264.677979 236.07045 6233.523926 236.081558 1066.608032 237.078629 4000.683105 237.088837 933.869629 238.085251 1356.796021 239.057159 1996.078979 239.094803 2036.603027 241.073349 875.873718 246.0923 941.258118 248.071198 8395.498047 248.080643 1727.727051 249.07843 34429.179688 249.088913 5911.50293 249.103958 1532.390015 249.114014 1263.885986 251.05777 7245.005859 251.09462 1131.807983 252.065582 4159.537109 261.078247 803.052612 262.08609 2648.518066 263.094208 2061.63208 264.065491 6806.833984 264.077606 1389.687012 264.102386 1367.055054 265.073303 16171.879883 265.084839 3210.041992 266.045746 1581.493042 266.081177 77394.75 266.091125 13425.950195 266.117828 3382.021973 267.05307 3275.373047 274.084412 1728.168945 274.088745 1361.104004 275.09494 1701.250977 276.065155 7120.356934 276.076355 1440.953003 276.102081 813.227783 277.073761 18126.869141 277.084106 3866.521973 277.108643 1119.990967 278.081787 12409.530273 279.052795 5471.842773 279.065033 847.796021 279.089386 4476.022949 279.100372 1263.088989 280.060608 10790.009766 280.070679 2333.935059 280.096863 3927.966064 290.081818 4540.564941 290.093872 810.335083 291.08902 8992.143555 292.059662 3141.569092 292.071259 863.816772 292.096558 8835.477539 292.108032 2117.403076 293.068237 8168.748047 293.078949 2249.592041 294.076263 241988.0 294.087311 22597.060547 294.114929 13066.370117 295.095154 12139.339844 304.060364 2680.779053 305.067383 2122.986084 306.075134 4391.413086 306.085022 1065.698975 306.113525 1056.473022 307.084167 4807.431152 307.092804 1102.95105 308.054626 1628.041992 308.091675 17659.210938 308.102936 4341.811035 308.129944 1030.317017 310.107513 214886.90625 310.117859 27619.289062 310.146454 12031.549805 318.075623 1695.534058 319.083069 1483.735962 320.091766 19470.400391 322.071136 65052.160156 322.110657 3456.201904 323.090576 3066.166016 324.123444 2771.214111 334.106964 2121.010986 336.086853 3823.166016 336.12381 3032.781006 337.094727 5401.169922 337.10788 1084.828003 338.102539 79528.25 338.114349 14568.339844 338.13797 3912.868896 350.10144 2089.912109 352.118408 1470.782959 END IONS BEGIN IONS TITLE=CCMSLIB00009919228 PEPMASS=322.107 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=IQAMDB NAME=Pancoridine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(C1=C23)C(OC)=CC3=CC=NC2=Cc4c1cc(OC)c(OC)c4 INCHI=InChI=1S/C19H15NO4/c1-22-14-8-11-6-13-17-10(4-5-20-13)7-16(24-3)19(21)18(17)12(11)9-15(14)23-2/h4-9H,1-3H3 INCHIAUX=XHCICOLGLYLOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919228 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919228 SCANS=1 152.063538 279.059814 153.070938 185.347794 178.065948 197.6539 179.070419 123.310799 180.080017 393.325195 181.064758 707.673523 181.072906 133.471207 190.065536 224.7397 191.072845 715.896729 192.081253 366.8414 202.065186 165.413803 203.074173 242.868698 204.080048 480.840607 204.082275 369.989014 204.088821 147.259598 205.088562 316.659912 207.068298 704.736572 207.077209 167.413895 208.075699 963.94812 208.085617 309.365509 217.087326 138.333298 218.059845 340.963013 219.067642 237.802704 219.075195 149.807297 220.075317 1970.66394 220.084198 141.157501 220.088348 254.002396 231.067398 137.063095 232.076447 380.176697 233.082886 1865.280029 233.092743 137.568497 234.054779 505.769897 235.062195 1417.286011 236.070908 1571.042969 236.081589 359.375702 248.067062 143.397903 248.072205 1085.291992 249.043396 139.146194 249.078934 1001.874023 249.08844 331.363586 250.085434 540.49823 261.079559 420.23941 262.087555 151.054092 263.057098 715.667786 263.062836 136.6548 264.065369 962.503418 264.076721 411.14859 276.067566 123.479202 277.07547 304.895294 278.080383 1030.520996 292.062683 126.385399 END IONS BEGIN IONS TITLE=CCMSLIB00009919229 PEPMASS=386.16 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=IQAMDB NAME=Polycarpine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c(OC)cc2c(CCN(/C2=C\c3ccc(OC)c(OC)c3O)C=O)c1 INCHI=InChI=1S/C21H23NO6/c1-25-17-6-5-14(20(24)21(17)28-4)9-16-15-11-19(27-3)18(26-2)10-13(15)7-8-22(16)12-23/h5-6,9-12,24H,7-8H2,1-4H3/b16-9- INCHIAUX=YYHGQOLZRYICRS-SXGWCWSVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919229 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919229 SCANS=1 148.073807 436.162903 151.075256 813.487671 159.104141 493.17691 161.082733 492.511414 165.090836 522.046692 174.090149 444.735901 175.07666 494.290405 176.070358 807.26532 177.0784 593.411072 185.08345 469.969208 188.071091 577.553284 189.07634 650.265076 189.079803 539.275208 190.08609 1049.511963 192.102127 423.144287 204.102036 900.260498 210.091934 567.541077 214.085098 563.689087 220.076065 742.633179 222.090942 1858.467041 223.073227 465.337585 224.084457 421.280487 224.106506 461.689087 226.085388 464.734497 228.099884 469.604004 229.107346 604.341614 229.111847 767.149597 234.09166 541.669678 235.098572 659.701416 236.10643 894.30072 236.112579 429.884888 237.114883 462.454803 238.085968 1616.619995 239.092041 601.197388 244.132675 475.523987 248.070023 637.698486 249.079254 1326.510986 249.115723 512.705627 250.086243 3108.758057 250.092209 490.207092 250.09761 495.282104 251.070084 453.991211 252.101913 1360.399048 253.110016 588.966492 254.117828 807.533875 256.096283 697.561401 263.094116 5786.565918 263.103943 1180.782959 264.078918 508.642609 264.100922 2158.837891 264.110168 517.066589 265.087067 469.20401 265.109192 752.036316 266.081329 3178.98999 266.093689 650.343628 266.117584 2434.385986 266.130219 449.5 267.088623 2024.88501 267.099731 420.151306 268.095673 940.956604 268.099976 552.322327 268.133911 1153.557007 270.111694 570.366028 272.128784 1217.853027 277.109741 840.411804 278.080475 1415.930054 279.089325 852.414917 280.097076 2006.218018 280.108002 526.198181 280.131927 1786.857056 281.105011 875.089417 282.112183 3582.964111 282.124603 730.489319 283.082367 429.160095 284.091827 2068.708008 292.096069 1511.843994 293.105316 1147.255981 294.07547 2849.175049 294.111755 1630.454956 294.121887 438.342712 296.092224 2212.980957 296.12796 926.708923 296.141663 400.044586 297.098541 991.907471 298.10788 755.258972 300.122437 1013.872009 307.119629 565.367126 308.092102 865.632629 308.127197 1759.322021 308.135925 474.101013 310.107208 6423.765137 310.119537 981.176697 310.142548 435.331696 312.086914 3950.628906 312.122284 586.174011 322.108215 498.801392 324.122528 1214.081055 326.102417 649.5 326.138916 950.309875 327.111511 527.240112 328.118164 1276.843018 328.128052 426.389008 336.088928 639.656799 342.13327 771.270325 352.117493 471.461304 END IONS BEGIN IONS TITLE=CCMSLIB00009919230 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262.086517 866.388977 262.121246 946.053284 262.125214 812.514404 263.094116 953.991089 END IONS BEGIN IONS TITLE=CCMSLIB00009919236 PEPMASS=563.254 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=IQAMDB NAME=Telobine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1c2c(o3)c4c(CCN([C@@]4([H])Cc5ccc(Oc6c(OC)ccc(C[C@@]7([H])NCCc(c8)c7cc3c8o2)c6)cc5)C)c1 INCHI=InChI=1S/C35H34N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27+/m1/s1 INCHIAUX=DJAWTLHBPPQMPV-SXOMAYOGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919236 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919236 SCANS=1 137.059311 1202.772949 160.076172 682.678589 211.075699 865.698608 213.090485 1981.901978 227.106308 7342.233887 227.115601 1417.83606 241.122406 695.864929 264.102173 685.109619 266.08017 769.284119 268.095795 1282.967041 280.096832 5864.928223 290.080627 1507.305054 291.089294 684.272217 291.1008 650.303528 292.096588 1807.765015 294.112396 4352.320801 294.122986 813.730774 303.111359 728.57489 304.09668 1259.921021 305.105194 639.001587 305.128815 5045.207031 305.140656 714.111816 306.112244 4956.370117 308.12738 1045.557007 309.123505 1090.609985 309.135315 1046.208008 318.114044 1083.890015 319.105865 823.685425 319.119202 1859.956055 320.128204 2252.498047 320.137634 751.32959 321.123138 8025.042969 321.134033 2038.545044 323.13913 2418.123047 332.126678 739.507874 335.138062 5888.200195 335.149933 1067.57605 380.126617 1140.416016 394.143311 840.138916 395.150604 1401.104004 396.158051 819.305786 486.16687 700.262024 502.164886 3859.572021 502.179993 780.301514 504.180756 1873.80603 504.195374 644.564819 516.179138 5391.062012 516.195496 881.09082 517.205688 651.429688 520.20929 1131.053955 520.217529 781.359802 530.195862 5902.082031 530.213867 622.903381 532.216248 2091.406006 534.227539 1441.560059 544.209595 615.469421 546.226685 1266.932007 547.215576 1687.097046 547.231262 742.628784 563.253174 1807.113037 END IONS BEGIN IONS TITLE=CCMSLIB00009919237 PEPMASS=354.17 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=IQAMDB NAME=Thalicthuberine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN(CCC1=CC(OC)=C(OC)C2=C1C=CC3=CC4=C(OCO4)C=C32)C INCHI=InChI=1S/C21H23NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h5-6,9-11H,7-8,12H2,1-4H3 INCHIAUX=DDCILWXYWBKXKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919237 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919237 SCANS=1 151.054596 8280.43457 152.062241 10450.780273 153.070023 12867.290039 165.070251 161188.5 165.078369 21988.169922 165.095703 8118.875 167.085815 18906.070312 172.052094 7384.000977 176.062378 33750.640625 176.070953 6249.50293 177.070221 115697.398438 177.078964 17281.029297 178.077927 35741.148438 178.08696 6258.897949 179.085892 55597.660156 179.094681 8841.305664 181.065109 8893.489258 189.070312 62111.320312 189.079208 10321.5 190.077866 36645.800781 190.087021 6640.88916 191.085739 45273.089844 191.094971 8373.089844 193.065079 83828.226562 193.074203 13303.650391 195.081055 8829.408203 201.070129 6704.530762 204.057159 12891.410156 205.06517 258251.59375 205.073715 30350.269531 205.097672 12804.200195 207.080627 63978.800781 207.089844 10815.929688 208.088623 26794.300781 209.060104 24273.099609 217.06514 25670.960938 218.07283 14007.169922 219.08078 41326.910156 219.090378 7979.699219 220.088654 55158.730469 220.097748 7978.839844 221.060043 71846.1875 221.069977 11684.480469 222.067871 26545.980469 223.075714 159325.59375 223.085144 22450.179688 223.106598 9724.973633 231.044601 6065.346191 233.060135 155854.59375 233.070251 21609.589844 233.091309 7785.568848 235.07579 519645.3125 235.085526 46530.089844 235.096054 26934.619141 235.110352 25227.140625 237.055344 16578.519531 245.059753 6711.132812 247.075699 77716.570312 247.08551 9817.407227 249.054733 53642.070312 249.091171 15816.240234 251.070587 149395.796875 251.081055 17782.199219 251.103271 10160.950195 261.054962 101440.898438 261.065155 13495.610352 263.070648 246114.40625 263.079895 32607.339844 263.105957 13361.929688 265.049774 23254.669922 265.086029 26494.679688 275.070129 6097.416016 277.086334 26323.640625 278.094086 140405.203125 278.10437 19767.919922 278.12738 6549.297852 279.065613 277047.59375 279.075714 36280.648438 293.081024 10168.799805 294.088867 17737.509766 END IONS BEGIN IONS TITLE=CCMSLIB00009919238 PEPMASS=609.297 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=IQAMDB NAME=Thalrugosine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1cc(CCN([C@@]2([H])Cc3ccc(Oc4c(OC)ccc5c4)cc3)C)c2cc1Oc6c(O)c(OC)cc7c6[C@](C5)([H])N(C)CC7 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=IIQSJHUEZBTSAT-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919238 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919238 SCANS=1 121.065048 448.399506 137.060028 555.813171 143.048782 445.394012 145.062927 369.625885 145.089035 774.586487 146.096451 1490.569946 146.105072 372.932312 148.075027 1196.487061 161.083221 432.656708 162.090591 1710.516968 162.098404 618.604126 163.074478 306.887695 174.091721 3579.341064 174.099716 578.877014 176.070023 1054.129028 176.074768 541.033508 176.106735 887.138 176.11586 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END IONS BEGIN IONS TITLE=CCMSLIB00009919239 PEPMASS=296.128 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=IQAMDB NAME=Norstephanine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC=CC2=C1CC3C4=C2C5=C(OCO5)C=C4CCN3 INCHI=InChI=1S/C18H17NO3/c1-20-14-4-2-3-11-12(14)8-13-16-10(5-6-19-13)7-15-18(17(11)16)22-9-21-15/h2-4,7,13,19H,5-6,8-9H2,1H3 INCHIAUX=OVSHKBLNNZDXQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919239 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919239 SCANS=1 115.054512 253.787003 152.061615 988.727478 152.068085 424.570099 163.053772 307.043304 165.069382 1285.079956 165.076187 387.5625 165.079315 265.0625 176.061234 260.260406 177.067505 382.10321 177.070496 798.172119 177.080032 253.005798 178.078156 6724.170898 178.086777 1220.42395 178.099518 341.440094 188.063828 694.320007 189.070038 3879.48291 189.079117 966.358521 190.078094 1231.875977 190.087189 252.580399 191.085236 949.513428 200.064194 279.049591 201.068802 302.391815 201.072098 251.837799 202.07814 521.567505 205.064484 2416.833984 205.075195 357.061005 206.072662 2310.378906 206.079346 651.393005 206.084442 388.457092 207.080704 694.163879 208.08931 370.63269 216.0578 251.628204 217.065079 707.038513 218.072815 751.987671 219.0811 269.983887 221.097137 501.095398 233.058411 623.333374 235.076599 635.795715 247.076141 252.944702 263.069244 579.592529 END IONS BEGIN IONS TITLE=CCMSLIB00009919240 PEPMASS=609.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=IQAMDB NAME=Beccapoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CN1C=CC2=CC(OCO3)=C3C(C4=C5C(OC)=CC=C4)=C2C1=C5C(C6=CC7=C8OCO7)=CN=C9C6=C8C%10=C(C9=O)C(OC)=CC=C%10 INCHI=InChI=1S/C37H24N2O7/c1-39-11-10-17-12-24-36(45-15-43-24)31-18-6-4-8-22(41-2)27(18)30(34(39)26(17)31)21-14-38-33-29-20(21)13-25-37(46-16-44-25)32(29)19-7-5-9-23(42-3)28(19)35(33)40/h4-14H,15-16H2,1-3H3 INCHIAUX=ATAOQRUXYTVQTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919240 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919240 SCANS=1 233.087799 102.5625 260.070465 103.002502 262.08963 327.542694 268.072418 126.501999 275.060516 103.889397 275.094116 241.008301 275.106506 103.065399 276.100128 272.718903 277.071716 143.75 288.065186 268.354309 290.081512 13678.589844 290.091187 3250.233887 290.102692 552.766113 290.111084 894.077393 290.121429 602.775391 290.138672 157.667007 290.154388 217.805801 290.170105 251.9879 304.060486 137.012497 304.093109 206.740799 304.099609 420.327087 304.111786 101.449203 305.104156 11387.669922 305.116272 2371.718018 305.136505 783.858521 305.147095 527.725098 305.16803 151.081207 305.182159 189.693802 305.196716 217.329498 420.12616 124.360603 482.083069 103.502998 505.122101 119.041702 507.138153 117.909103 533.107788 108.587502 536.128906 204.324707 550.152039 121.75 551.121582 158.725998 551.155212 374.228607 551.168823 167.570206 561.104919 466.412689 561.120422 217.615799 561.146973 114.964401 563.123047 517.61908 563.155579 145.241104 564.094055 302.51001 566.143127 277.048187 566.152405 260.247314 566.160095 256.412903 578.107483 262.696899 578.122986 171.5905 578.162598 110.465103 579.118408 429.122101 579.138184 155.549805 593.136047 286.86731 594.140625 1254.990967 594.153198 392.714294 594.162476 179.897003 609.164551 1326.244995 609.181519 480.904205 END IONS BEGIN IONS TITLE=CCMSLIB00009919241 PEPMASS=328.191 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=IQAMDB NAME=Colletine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COc1ccc(C[C@]2([H])c3c(CC[N+]2(C)C)cc(OC)c(O)c3)cc1 INCHI=InChI=1S/C20H25NO3/c1-21(2)10-9-15-12-20(24-4)19(22)13-17(15)18(21)11-14-5-7-16(23-3)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/p+1/t18-/m1/s1 INCHIAUX=XZKXYJMKAXXBDY-GOSISDBHSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00009919241 USI=mzspec:GNPS:IQAMDB:accession:CCMSLIB00009919241 SCANS=1 103.054367 9062.219727 103.060944 1342.68396 105.069771 12582.570312 105.077171 2030.746948 106.040962 2859.103027 107.049232 2091.736084 115.05426 47986.839844 115.061768 7277.278809 115.078873 1842.203003 117.033821 1934.090942 117.070175 5009.148926 119.048897 6940.648926 120.057098 2789.681885 121.064949 166316.703125 121.072136 23059.320312 121.087067 8123.723145 122.036125 4542.437988 122.096275 1911.753052 127.054558 4478.709961 128.062088 2694.996094 129.070435 2139.053955 130.041458 1304.932007 131.049591 5783.809082 131.073303 1737.224976 132.0569 2224.814941 132.08078 1950.656982 133.065094 1228.078979 135.080429 6307.344238 136.051971 2180.361084 137.059677 12160.599609 137.067368 1868.468018 143.049271 14216.549805 143.057877 2664.197021 144.056732 8643.725586 144.064743 1584.634033 145.06488 2440.572021 146.096909 3367.065918 147.044418 7731.478027 147.049789 1309.787964 147.053604 1202.107056 148.075745 2575.605957 149.060181 6810.592773 149.082962 2461.301025 150.091492 3588.387939 151.075714 4517.171875 152.06163 2772.495117 153.070297 1960.764038 159.081116 1224.134033 160.051865 9997.739258 160.075851 2765.689941 162.067657 1455.756958 164.106979 7449.027832 165.070053 16015.040039 165.078583 2572.572998 167.085709 1264.692993 174.091522 2511.574951 175.075378 2157.698975 176.07164 1888.343018 177.078339 2775.677002 178.077713 4379.375 178.086456 2859.865967 179.085938 4684.96582 180.094009 2925.544922 181.065002 4687.916016 182.072266 3088.565918 189.069977 3024.575928 190.077805 3649.5271 190.086624 1638.144043 191.08551 7153.601074 191.094849 1349.274048 192.093613 3079.39209 192.101608 5576.933105 193.064911 7422.754883 195.080841 5696.325195 195.09021 1474.863037 196.08847 1477.103027 197.095398 2270.168945 201.069061 1409.890991 202.077377 3791.781006 207.080978 6932.354004 208.088394 11296.830078 208.098633 1903.615967 209.059677 1346.641968 210.067673 1537.339966 211.075409 3226.501953 213.090668 1594.722046 218.072403 1351.417969 219.080795 2047.583984 221.060257 1482.484009 223.111313 2448.666992 225.091049 2628.827881 235.075424 1929.282959 236.08284 1874.292969 237.091415 2437.36499 253.086426 5826.374023 END IONS