BEGIN IONS
TITLE=CCMSLIB00004751435
PEPMASS=545.419983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_007_12_Desoxydiacetylpyxinol.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=12-Desoxydiacetylpyxinol [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1(C(C2(CCC1OC(C)=O)C)CCC3(C2CCC4[C@]3(CCC4[C@]5(C)O[C@@H](C(C)(OC(C)=O)C)CC5)C)C)C
INCHI=InChI=1S/C34H56O5/c1-21(35)37-27-15-17-31(7)25(29(27,3)4)14-19-33(9)26(31)12-11-23-24(13-18-32(23,33)8)34(10)20-16-28(39-34)30(5,6)38-22(2)36/h23-28H,11-20H2,1-10H3/t23?,24?,25?,26?,27?,28-,31?,32-,33?,34-/m1/s1
INCHIAUX=RBQLECJYZFCFKA-OBVPLGEMSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751435
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751435
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1698.791259765625	96.44117736816406
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751436
PEPMASS=235.101974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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ORGANISM=LDB_POSITIVE
NAME="2,8-Dimethyl-5,7-dimethoxychromone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C=C(C)OC2=C1C(OC)=CC(OC)=C2C
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751436
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751436
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751437
PEPMASS=221.081843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME="5,7-Dihydroxy-2,6,8-trimethylchromone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C=C(C)OC2=C1C(O)=C(C)C(O)=C2C
INCHI=InChI=1S/C12H12O4/c1-5-4-8(13)9-11(15)6(2)10(14)7(3)12(9)16-5/h4,14-15H,1-3H3
INCHIAUX=ODNMTIVRLHXQTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751437
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751437
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1696.699951171875	6.083333492279053
1697.745849609375	12.005952835083008
1698.0550537109375	5.0625
1698.33984375	9.240385055541992
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751438
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CHARGE=1
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NAME=Eugenitin [M+H]+
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751439
PEPMASS=207.067268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_022_Eugenitol.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Eugenitol [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(=O)C2=C(C(=C(C=C2O1)O)C)O
INCHI=InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3
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SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751439
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751439
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1698.699462890625	5.013888835906982
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751440
PEPMASS=425.148376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_023_Galapagin.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Galapagin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O[C@H]1[C@H](O)[C@@H](O)[C@H](OC2=C(C)C(OC(C)=CC3=O)=C3C(O)=C2C)O[C@@H]1COC(C)=O
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751440
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751440
SCANS=248937
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430.5635070800781	1011.4737548828125
430.66546630859375	976.2747802734375
430.75469970703125	980.8756713867188
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751441
PEPMASS=207.067038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_024_Isoeugenitol.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Isoeugenitol [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
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SMILES=CC1=CC(C2=C(C(C)=C(O)C=C2O)O1)=O
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1691.1014404296875	8.284090995788574
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1696.1505126953125	12.066176414489746
1696.9580078125	12.008333206176758
1697.1361083984375	10.75
1697.9556884765625	23.019229888916016
1698.216552734375	11.01388931274414
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751442
PEPMASS=495.153099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_026_Lobodirin.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Lobodirin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
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SMILES=CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)OC(=O)C)OC(=O)C)C
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1698.0081787109375	16.5
1698.722900390625	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751443
PEPMASS=369.032532
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_027_2_4_Dichlor_1_3_6_tri_O_methylnorlichexanthon.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,4-Dichlor-1,3,6-tri-O-methylnorlichexanthone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C(C1=C(C(Cl)=C(OC)C(Cl)=C1OC)O2)C3=C2C=C(OC)C=C3C
INCHI=InChI=1S/C17H14Cl2O5/c1-7-5-8(21-2)6-9-10(7)14(20)11-15(22-3)12(18)17(23-4)13(19)16(11)24-9/h5-6H,1-4H3
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751443
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751443
SCANS=413608
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1502.5369873046875	12.28125
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1525.47900390625	12.68055534362793
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1533.2147216796875	15.666666984558105
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1651.24755859375	15.090909004211426
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1655.4447021484375	15.360294342041016
1656.3121337890625	13.0
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1669.2191162109375	16.035715103149414
1670.0672607421875	16.322368621826172
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1677.2144775390625	22.0049991607666
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1679.3214111328125	17.889705657958984
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1682.812744140625	15.556818008422852
1684.873779296875	13.007352828979492
1685.41796875	16.008333206176758
1687.6910400390625	20.480770111083984
1689.113037109375	16.183822631835938
1690.8634033203125	18.40833282470703
1692.0760498046875	12.0
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1695.944091796875	14.007352828979492
1696.251708984375	16.44444465637207
1696.3477783203125	13.024999618530273
1697.8515625	50.06666564941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751444
PEPMASS=411.130737
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_029_Mollin.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Mollin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@H](OC2=CC(OC(C)=CC3=O)=C3C(O)=C2C)O[C@@H]1CO
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SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751444
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751444
SCANS=229517
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100.66101837158203	11.142857551574707
101.07502746582031	10.086538314819336
101.17623138427734	19.125
101.69428253173828	20.0625
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102.3105239868164	6.0
102.3805160522461	6.0625
102.63736724853516	10.086538314819336
102.89569091796875	12.0
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104.08517456054688	6.0625
104.31412506103516	8.347222328186035
104.41973876953125	10.347222328186035
104.51336669921875	9.5
104.59736633300781	6.160714149475098
104.9571762084961	7.25
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107.22335815429688	9.009614944458008
107.29769134521484	7.011363506317139
107.37843322753906	9.0625
107.45072937011719	29.89285659790039
107.52325439453125	10.0
107.60248565673828	9.0
108.07548522949219	9.166666984558105
108.98845672607422	7.013888835906982
109.07142639160156	6.224999904632568
109.27755737304688	9.009614944458008
109.46882629394531	30.560184478759766
109.55390167236328	5.041666507720947
109.90571594238281	11.47115421295166
110.1895751953125	5.083333492279053
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110.73486328125	5.083333492279053
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111.15413665771484	7.025000095367432
111.25120544433594	7.011363506317139
111.45806121826172	7.0
111.63065338134766	23.019229888916016
111.72451782226562	7.4464287757873535
111.93354797363281	6.083333492279053
112.01265716552734	11.03125
112.14759826660156	7.125
112.22000122070312	26.008333206176758
112.427978515625	5.0
112.57474517822266	5.0
112.90786743164062	5.125
113.00743103027344	204.3731689453125
113.09845733642578	27.41666603088379
113.18932342529297	10.5625
113.30255126953125	8.199999809265137
113.38961029052734	15.142857551574707
113.60893249511719	11.5625
113.89380645751953	11.008333206176758
114.1572265625	6.333333492279053
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114.61099243164062	9.284090995788574
114.79386901855469	5.025000095367432
114.91131591796875	8.011363983154297
115.04783630371094	5.224999904632568
115.48062133789062	17.0049991607666
115.59843444824219	13.086538314819336
115.65416717529297	7.011363506317139
115.79060363769531	7.125
115.89610290527344	8.041666984558105
116.06996154785156	5.017857074737549
116.38053894042969	6.083333492279053
116.65140533447266	6.75
116.80821990966797	39.05555725097656
117.07978057861328	8.041666984558105
117.22866821289062	8.024999618530273
117.3343276977539	7.1022725105285645
117.62178039550781	6.0625
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117.95967102050781	7.125
118.22286224365234	5.160714149475098
118.27298736572266	5.0
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120.1994857788086	9.01388931274414
120.30744934082031	9.0
120.38859558105469	11.666666984558105
120.73737335205078	6.013888835906982
120.8641128540039	13.027777671813965
121.0037612915039	30.007352828979492
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122.16764068603516	14.083333015441895
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122.45378875732422	13.166666984558105
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122.72836303710938	8.125
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END IONS

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1500.965576171875	22.840909957885742
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1510.548583984375	45.004032135009766
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1514.655029296875	22.625
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1527.1317138671875	30.02083396911621
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1555.339111328125	24.22282600402832
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1558.9140625	27.450000762939453
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1581.708251953125	24.094696044921875
1585.7470703125	20.604999542236328
1592.2515869140625	21.066177368164062
1593.9129638671875	60.5625
1597.05322265625	50.04166793823242
1597.68505859375	19.038793563842773
1598.059326171875	49.51250076293945
1600.567138671875	25.01785659790039
1602.2291259765625	31.173076629638672
1607.49462890625	31.174999237060547
1608.179443359375	19.446428298950195
1611.4140625	35.3967399597168
1619.328857421875	19.0
1621.815673828125	33.265625
1628.78564453125	19.076923370361328
1631.788818359375	22.115739822387695
1640.6864013671875	23.0
1652.8431396484375	26.11111068725586
1661.4298095703125	22.035715103149414
1663.4580078125	21.0
1663.89990234375	19.090909957885742
1674.68896484375	22.038793563842773
1682.28125	21.40833282470703
1684.471435546875	19.024999618530273
1693.5230712890625	26.60357093811035
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751447
PEPMASS=241.028073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_033_Rupicolin.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Rupicolin (sordidone) [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)C)O)Cl
INCHI=InChI=1S/C11H9ClO4/c1-4-3-6(13)7-9(14)5(2)10(15)8(12)11(7)16-4/h3,14-15H,1-2H3
INCHIAUX=OFIWISPGMYFUGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751447
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751447
SCANS=315093
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100.13872528076172	212.9388885498047
100.29293823242188	33.440216064453125
100.44271087646484	28.91847801208496
100.6630630493164	26.0049991607666
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101.9867935180664	30.0
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105.70489501953125	15.160714149475098
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106.24822235107422	27.375
106.38287353515625	18.20833396911621
106.53504180908203	10.0625
106.65065002441406	24.03125
106.81649017333984	21.160715103149414
107.04441833496094	592.063720703125
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107.23583221435547	21.625
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108.07086181640625	24.111841201782227
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108.31441497802734	97.77857208251953
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109.38313293457031	74.18181610107422
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111.42573547363281	13.25
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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1689.5699462890625	10.074999809265137
1690.2801513671875	12.007352828979492
1690.51806640625	12.0
1690.7906494140625	5.625
1690.914306640625	8.446428298950195
1691.158203125	6.013888835906982
1691.5849609375	10.041666984558105
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1693.034423828125	10.142857551574707
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1693.3983154296875	6.25
1693.48291015625	6.025000095367432
1693.67236328125	8.050000190734863
1693.8148193359375	7.0625
1694.3865966796875	8.449999809265137
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1695.405029296875	7.1022725105285645
1695.6898193359375	9.086538314819336
1696.8765869140625	6.25
1696.943115234375	24.450000762939453
1697.1923828125	7.083333492279053
1697.6201171875	15.347222328186035
1697.9951171875	14.5
1698.4212646484375	8.0
1698.658935546875	6.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751450
PEPMASS=273.253479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_130_Kauren.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Kaurane [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C
INCHI=InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1
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SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751450
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751450
SCANS=601414
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100.49851989746094	6.013888835906982
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104.52676391601562	10.125
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112.26885986328125	18.035715103149414
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112.9293441772461	8.0
113.12250518798828	10.125
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113.47518157958984	22.125
113.60063934326172	12.041666984558105
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113.81838989257812	12.556818008422852
113.94743347167969	20.053571701049805
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114.28150939941406	5.083333492279053
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114.51300811767578	12.102272987365723
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1691.9317626953125	13.102272987365723
1692.0064697265625	8.347222328186035
1692.371826171875	12.142857551574707
1692.478515625	6.0625
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1692.9732666015625	9.160714149475098
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1693.6884765625	7.0
1693.92578125	6.0
1694.0052490234375	5.083333492279053
1694.7088623046875	6.017857074737549
1694.875	8.050000190734863
1695.1361083984375	6.011363506317139
1695.2940673828125	11.5625
1695.439208984375	12.225000381469727
1695.8245849609375	8.0
1696.109619140625	6.0
1696.2685546875	15.77884578704834
1697.0159912109375	10.083333015441895
1697.213134765625	7.017857074737549
1697.4395751953125	7.013888835906982
1698.096435546875	9.0
1698.3170166015625	7.160714149475098
1698.41357421875	8.011363983154297
1698.6551513671875	10.449999809265137
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751451
PEPMASS=561.409973
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_136_Diacetylpyxinol.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Diacetylpyxinol [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
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SMILES=CC1(C(C2(CCC1OC(C)=O)C)CCC3(C2CC(O)C4[C@]3(CCC4[C@]5(C)O[C@@H](C(C)(OC(C)=O)C)CC5)C)C)C
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751452
PEPMASS=249.112183
CHARGE=1
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NAME=Olivetonide [M+H]+
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SMILES=O=C(OC(CCCCC)=C1)C2=C1C=C(O)C=C2O
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751453
PEPMASS=235.096128
CHARGE=1
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NAME=Glomellin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
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SMILES=COC1=CC2=C(C(OC(CCC)=C2)=O)C(O)=C1
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SPECTRUMID=CCMSLIB00004751453
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1697.4639892578125	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751454
PEPMASS=277.148285
CHARGE=1
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ORGANISM=LDB_POSITIVE
NAME="2,4-Di-O-methylolivetonide" [M+H]+
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SMILES=COC1=CC2=C(C(OC(CCCCC)=C2)=O)C(OC)=C1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751455
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CHARGE=1
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NAME=Simonyellin [M+H]+
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SMILES=O=C1C2=C(O)C=C(C)C3=C2C(C(OC)=C(O)C3=O)=CO1
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1697.986572265625	10.166666984558105
1698.556884765625	7.013888835906982
1698.770751953125	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751456
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CHARGE=1
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NAME=Aspicilin [M+H]+
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1639.75341796875	9.625
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1698.794189453125	30.02083396911621
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751457
PEPMASS=315.049103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_189_Haematommone.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Haematommone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C=C(C=C3C2=O)O)O)O
INCHI=InChI=1S/C16H10O7/c1-5(17)11-10(20)4-8-13(15(11)22)16(23)12-7(14(8)21)2-6(18)3-9(12)19/h2-4,18-20,22H,1H3
INCHIAUX=OVWIVSWXKVYPAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751457
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751457
SCANS=364725
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1695.8436279296875	14.005952835083008
1697.6722412109375	6.0625
1698.6463623046875	7.011363506317139
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751458
PEPMASS=255.06459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_190_Chrysophanol.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Chrysophanol [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O
INCHI=InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
INCHIAUX=LQGUBLBATBMXHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751458
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751458
SCANS=384208
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107.63724517822266	12.875
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1683.094482421875	9.086538314819336
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1685.720947265625	15.399999618530273
1686.0689697265625	9.800000190734863
1686.1234130859375	7.017857074737549
1686.5496826171875	9.102272987365723
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1688.4088134765625	13.142857551574707
1690.50634765625	8.041666984558105
1691.4072265625	6.0
1691.6580810546875	23.53125
1691.8577880859375	6.0
1693.0184326171875	7.160714149475098
1693.1138916015625	18.20833396911621
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1694.561767578125	9.284090995788574
1696.0955810546875	8.041666984558105
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1698.1483154296875	17.33333396911621
1698.4515380859375	6.4464287757873535
1698.575927734375	7.050000190734863
1698.7431640625	6.083333492279053
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751459
PEPMASS=287.054007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_191_Citreorosein.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Citreorosein [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C1=C(C=C2C(=C1O)C(=O)C3=C(C=C(C=C3C2=O)O)O)CO
INCHI=InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
INCHIAUX=YQHZABGPIPECSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751459
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751459
SCANS=304071
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100.22107696533203	7.050000190734863
100.3134536743164	12.0
100.36560821533203	8.0
100.59660339355469	22.173076629638672
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106.9867172241211	11.142857551574707
107.27909851074219	5.160714149475098
107.40156555175781	10.142857551574707
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110.49784088134766	12.125
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110.80108642578125	7.0
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112.39994049072266	6.625
112.65306091308594	10.5625
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113.26636505126953	6.160714149475098
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113.52444458007812	15.0
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1595.404296875	7.011363506317139
1595.54296875	23.64285659790039
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1599.9097900390625	6.5
1600.544921875	12.01388931274414
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1672.424560546875	13.035714149475098
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1673.9385986328125	18.111841201782227
1675.42041015625	5.017857074737549
1675.6328125	9.0
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1683.642578125	6.160714149475098
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1685.77294921875	7.0625
1685.974365234375	8.875
1686.4833984375	8.009614944458008
1686.62548828125	7.011363506317139
1687.892578125	11.0
1688.239013671875	9.556818008422852
1688.5540771484375	34.125
1689.4207763671875	8.102272987365723
1690.5323486328125	8.25
1690.865966796875	9.284090995788574
1690.9852294921875	5.017857074737549
1692.811279296875	10.041666984558105
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1695.9908447265625	9.199999809265137
1696.0865478515625	13.11111068725586
1697.321533203125	6.0
1697.4173583984375	33.21120834350586
1697.701171875	11.050000190734863
1697.9627685546875	5.025000095367432
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751460
PEPMASS=301.033752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_192_Emodic_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Emodic acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C(C1=CC(O)=CC(O)=C12)C3=CC(C(O)=O)=CC(O)=C3C2=O
INCHI=InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)
INCHIAUX=ZJXVNNSMRGTDBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751460
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751460
SCANS=303997
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100.50065612792969	9.086538314819336
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102.01030731201172	9.25
102.0766372680664	6.017857074737549
102.22386932373047	17.090909957885742
102.51158905029297	9.166666984558105
102.6270523071289	8.68055534362793
102.85688018798828	7.347222328186035
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103.59103393554688	16.035715103149414
103.68235778808594	10.166666984558105
103.76922607421875	11.375
103.9433364868164	6.0625
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104.45537567138672	10.009614944458008
104.67500305175781	18.160715103149414
104.81561279296875	14.041666984558105
104.89988708496094	12.375
104.98603820800781	7.347222328186035
105.0582504272461	5.333333492279053
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105.28724670410156	13.892857551574707
105.57630157470703	8.446428298950195
105.69524383544922	6.333333492279053
106.01090240478516	6.125
106.07390594482422	12.25
106.24957275390625	20.005434036254883
106.4686050415039	11.166666984558105
106.53782653808594	5.083333492279053
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106.77770233154297	12.083333015441895
107.21346282958984	14.322368621826172
107.30928802490234	13.240385055541992
107.37470245361328	12.0
107.54706573486328	5.333333492279053
107.7049560546875	6.160714149475098
107.87166595458984	10.25
108.17516326904297	7.050000190734863
108.26106262207031	16.375
108.53668212890625	6.083333492279053
108.80525207519531	10.347222328186035
108.879150390625	7.25
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109.11341094970703	17.125
109.27094268798828	11.011363983154297
109.3686752319336	6.333333492279053
109.45785522460938	9.0
109.5289077758789	6.125
109.75576782226562	8.225000381469727
109.8382339477539	12.208333015441895
109.91951751708984	10.5625
110.04373168945312	17.08333396911621
110.18290710449219	6.0
110.2920913696289	11.571428298950195
110.43118286132812	7.013888835906982
110.5203857421875	8.125
110.60245513916016	13.125
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110.7950210571289	6.013888835906982
110.95893859863281	9.086538314819336
111.0519790649414	43.599998474121094
111.18368530273438	8.0625
111.36489868164062	12.449999809265137
111.48905181884766	9.011363983154297
111.6645736694336	6.013888835906982
111.76510620117188	8.0
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112.0473403930664	213.53302001953125
112.11582946777344	13.164473533630371
112.19844055175781	7.0
112.49471282958984	6.0
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112.77349853515625	12.321428298950195
112.85414123535156	8.446428298950195
112.9048080444336	6.0
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113.39546203613281	10.008333206176758
113.64683532714844	11.284090995788574
113.77702331542969	11.77884578704834
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116.71514129638672	10.035714149475098
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117.20279693603516	5.0
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117.8712387084961	7.25
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118.6240005493164	8.102272987365723
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118.8697738647461	6.4464287757873535
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119.11711120605469	10.556818008422852
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1698.28955078125	7.4464287757873535
1698.7227783203125	11.050000190734863
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751461
PEPMASS=271.060181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_193_Emodin.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Emodin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(O)=C2C(C(C3=CC(O)=CC(O)=C3C2=O)=O)=C1
INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751461
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751461
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1692.2657470703125	9.041666984558105
1693.2589111328125	9.449999809265137
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1695.279296875	6.0625
1695.798828125	13.666666984558105
1695.99267578125	13.5
1696.490234375	8.009614944458008
1696.981689453125	9.5625
1698.729248046875	7.4464287757873535
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751462
PEPMASS=315.049919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_194_Endocrocin.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Endocrocin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=C(C(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O)C(=O)O
INCHI=InChI=1S/C16H10O7/c1-5-2-7-12(14(20)10(5)16(22)23)15(21)11-8(13(7)19)3-6(17)4-9(11)18/h2-4,17-18,20H,1H3,(H,22,23)
INCHIAUX=UZOHDKGTYVTYDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751462
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751462
SCANS=317519
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1696.8868408203125	5.083333492279053
1697.4078369140625	11.375
1698.1221923828125	7.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751463
PEPMASS=299.054657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_196_Fallacinal.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Fallacinal [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=COC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)C=O)O
INCHI=InChI=1S/C16H10O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-6,18-19H,1H3
INCHIAUX=MCPKJGRRWINKOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751463
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751463
SCANS=358755
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106.14897918701172	14.892857551574707
106.24758911132812	11.225000381469727
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109.51750183105469	83.02616119384766
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112.32650756835938	14.006579399108887
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112.60481262207031	12.0
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1682.2525634765625	17.674999237060547
1682.4442138671875	9.68055534362793
1683.0755615234375	10.009614944458008
1683.40673828125	9.041666984558105
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1692.1234130859375	8.086538314819336
1695.1824951171875	11.375
1695.445556640625	10.074999809265137
1696.398193359375	13.0625
1697.1314697265625	8.0
1698.8057861328125	7.1022725105285645
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751464
PEPMASS=301.070099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_197_Fallacinol.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Fallacinol (Teloschistin) [M+H]+
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SMILES=COC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)CO)O
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107.73947143554688	7.125
107.81726837158203	7.011363506317139
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112.2380142211914	6.013888835906982
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1692.78759765625	10.074999809265137
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1697.7728271484375	41.0
1697.939208984375	6.013888835906982
1698.2005615234375	9.009614944458008
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751465
PEPMASS=319.035736
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_198_Fragilin.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Fragilin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C(C(C1=C2)=C(O)C(Cl)=C2OC)C3=C(O)C=C(C)C=C3C1=O
INCHI=InChI=1S/C16H11ClO5/c1-6-3-7-11(9(18)4-6)15(20)12-8(14(7)19)5-10(22-2)13(17)16(12)21/h3-5,18,21H,1-2H3
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SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751465
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751465
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751466
PEPMASS=285.075623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_199_Parietin.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Parietin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(C=C1O)=CC2=C1C(C3=C(C2=O)C=C(OC)C=C3O)=O
INCHI=InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
INCHIAUX=FFWOKTFYGVYKIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751466
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751466
SCANS=402558
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100.26725769042969	6.125
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1696.63232421875	49.005435943603516
1696.8431396484375	9.083333015441895
1697.2279052734375	10.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751467
PEPMASS=315.049103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_200_Parietinic_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Parietinic acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=OC1=CC(C(O)=O)=CC2=C1C(C3=C(C=C(C=C3O)OC)C2=O)=O
INCHI=InChI=1S/C16H10O7/c1-23-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-6(16(21)22)3-10(12)17/h2-5,17-18H,1H3,(H,21,22)
INCHIAUX=HEULMVKOOVHXME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751467
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751467
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1695.115478515625	9.166666984558105
1695.63720703125	9.041666984558105
1695.732666015625	6.0
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1697.5849609375	14.11111068725586
1697.7037353515625	15.024999618530273
1697.7984619140625	10.0
1697.8543701171875	5.160714149475098
1698.34521484375	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751468
PEPMASS=543.1276
CHARGE=1
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COLLISION_ENERGY=20.0
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FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_201_Rugulosin.mzXML
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NAME=Rugulosin [M+H]+
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751469
PEPMASS=539.094421
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_202_Skyrin.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Skyrin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(=C2C(=C1)C(=O)C3=C(C(=CC(=C3C2=O)O)O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C=C(C=C6C5=O)C)O)O
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751469
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751469
SCANS=394573
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1694.4129638671875	8.011363983154297
1695.0419921875	11.041666984558105
1698.4619140625	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751470
PEPMASS=301.070251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_203_Xanthorin.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Xanthorin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O)O
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1697.844482421875	5.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751471
PEPMASS=385.126801
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_204_Solorinic_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Solorinic acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=COC1=CC(O)=C2C(C(C3=C(C2=O)C(O)=C(C(CCCCC)=O)C(O)=C3)=O)=C1
INCHI=InChI=1S/C21H20O7/c1-3-4-5-6-13(22)18-15(24)9-12-17(21(18)27)20(26)16-11(19(12)25)7-10(28-2)8-14(16)23/h7-9,23-24,27H,3-6H2,1-2H3
INCHIAUX=MLTVHORGISIISB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751471
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751471
SCANS=502504
100.0249252319336	10.142857551574707
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100.37120819091797	9.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751472
PEPMASS=273.038759
CHARGE=1
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COLLISION_ENERGY=5.0
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NAME=Canarione [M+H]+
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1695.80126953125	43.149391174316406
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751473
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CHARGE=1
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NAME=Canarione dimethylether [M+H]+
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1536.29248046875	24.446428298950195
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1588.7786865234375	19.04166603088379
1588.9376220703125	19.625
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1685.74951171875	16.00657844543457
1686.0958251953125	19.04166603088379
1686.388671875	14.0
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1688.0701904296875	20.1875
1688.208251953125	15.199999809265137
1689.137451171875	22.225000381469727
1689.5064697265625	14.5625
1689.989501953125	15.007352828979492
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1694.352783203125	15.086538314819336
1694.8248291015625	23.625
1695.34912109375	15.69444465637207
1695.6829833984375	21.52155113220215
1696.7989501953125	17.005952835083008
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751474
PEPMASS=335.038925
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_207_Chiodectonic_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Chiodectonic acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=OC1=C(OC)C(C(C(O)=C(OC(C(C)=O)=C2O)C2=C3O)=C3C1=O)=O
INCHI=InChI=1S/C15H10O9/c1-3(16)13-11(21)6-7(17)4-5(9(19)14(6)24-13)10(20)15(23-2)12(22)8(4)18/h17,19,21-22H,1-2H3
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751474
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751474
SCANS=270239
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100.34969329833984	8.0
100.50119018554688	10.086538314819336
100.56379699707031	5.125
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101.74771118164062	7.125
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103.75223541259766	7.125
104.11664581298828	11.208333015441895
104.17547607421875	5.0625
104.59659576416016	32.13306427001953
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105.03709411621094	89.44047546386719
105.12405395507812	10.347222328186035
105.1891098022461	5.224999904632568
105.2586441040039	7.5625
105.3562240600586	19.625
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105.53091430664062	7.5625
105.7613296508789	13.408333778381348
105.97799682617188	5.017857074737549
106.03848266601562	92.77884674072266
106.10023498535156	23.657608032226562
106.23939514160156	11.408333778381348
106.30886840820312	26.0
106.40592956542969	15.5328950881958
106.63381958007812	14.086538314819336
106.73434448242188	6.4464287757873535
106.91187286376953	9.011363983154297
107.05757141113281	27.80500030517578
107.2579116821289	12.007352828979492
107.3652114868164	20.009614944458008
107.48493194580078	11.086538314819336
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107.80776977539062	9.284090995788574
107.95166015625	7.5625
108.0415267944336	136.93133544921875
108.13880157470703	26.113636016845703
108.26471710205078	24.5
108.31729125976562	8.017857551574707
108.37142944335938	10.102272987365723
108.43741607666016	5.0
108.59414672851562	35.852272033691406
108.68971252441406	6.25
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108.94400787353516	11.0
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109.44908905029297	14.199999809265137
109.68373107910156	7.0625
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109.93729400634766	6.083333492279053
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110.71869659423828	7.333333492279053
110.79757690429688	6.0
110.99485778808594	76.55603790283203
111.25062561035156	12.142857551574707
111.35710144042969	11.446428298950195
111.45266723632812	9.25
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111.68537902832031	8.166666984558105
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112.33216094970703	7.050000190734863
112.49785614013672	8.160714149475098
112.57730865478516	15.675000190734863
112.6683578491211	17.25
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113.03321838378906	72.93951416015625
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113.79741668701172	8.199999809265137
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116.11527252197266	5.083333492279053
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116.41569519042969	8.125
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1687.9013671875	9.0625
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1697.7840576171875	5.0625
1698.1011962890625	7.050000190734863
1698.2674560546875	9.086538314819336
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751475
PEPMASS=319.044022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_209_Rhodocladonic_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Rhodocladonic acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(=O)C1=C(C2=C(O1)C=C3C(=C2O)C(=O)C(=O)C(=C3O)OC)O
INCHI=InChI=1S/C15H10O8/c1-4(16)14-12(20)8-6(23-14)3-5-7(10(8)18)11(19)13(21)15(22-2)9(5)17/h3,17-18,20H,1-2H3
INCHIAUX=XKWWCTISHMFHJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751475
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751475
SCANS=260616
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100.20912170410156	12.0
100.30477905273438	5.625
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100.5591049194336	14.024999618530273
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101.29978942871094	20.0
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101.89854431152344	9.446428298950195
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102.95223236083984	18.225000381469727
103.03280639648438	97.36742401123047
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106.68327331542969	11.0625
106.7962875366211	16.44444465637207
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106.95689392089844	5.0
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107.23127746582031	8.0625
107.31838989257812	7.0
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107.49150085449219	7.4464287757873535
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110.21159362792969	7.125
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1682.6263427734375	5.160714149475098
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1683.6435546875	13.208333015441895
1683.7142333984375	5.013888835906982
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1686.4833984375	12.125
1686.601806640625	7.050000190734863
1686.703125	8.68055534362793
1686.90966796875	7.125
1687.1220703125	6.160714149475098
1687.3350830078125	6.025000095367432
1687.596435546875	13.164473533630371
1688.521728515625	10.125
1688.6387939453125	18.0
1688.923095703125	14.066176414489746
1689.1600341796875	9.011363983154297
1689.539306640625	6.013888835906982
1690.0843505859375	6.0625
1690.5196533203125	12.0
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1691.2239990234375	15.183823585510254
1691.4932861328125	28.920454025268555
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1692.9061279296875	18.1488094329834
1693.2935791015625	9.449999809265137
1694.3477783203125	7.5625
1694.5672607421875	17.100000381469727
1694.804443359375	7.0625
1695.4608154296875	12.920454978942871
1696.162841796875	12.666666984558105
1698.10546875	7.050000190734863
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751476
PEPMASS=353.028025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_212_Thelephoric_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Thelephoric acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C(C1=C2C3=C(C=C(O)C(O)=C3)O1)C4=C(OC5=C4C=C(O)C(O)=C5)C2=O
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INCHIAUX=PDICCECAPKBDBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751476
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751476
SCANS=270936
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102.22572326660156	10.284090995788574
102.30654907226562	16.375
102.44732666015625	8.347222328186035
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102.69520568847656	6.017857074737549
102.77409362792969	8.01388931274414
103.00220489501953	64.35174560546875
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103.95816040039062	9.050000190734863
104.37380981445312	12.333333015441895
104.43777465820312	13.11111068725586
104.59397888183594	8.0
104.79571533203125	11.321428298950195
104.93966674804688	29.94230842590332
105.05440521240234	6.050000190734863
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105.5395278930664	10.142857551574707
105.61161804199219	11.920454978942871
105.75869750976562	8.017857551574707
105.88629150390625	10.008333206176758
106.00222778320312	9.050000190734863
106.12077331542969	11.066176414489746
106.2693099975586	7.0
106.4521713256836	15.053571701049805
106.57263946533203	12.008333206176758
106.69149780273438	6.025000095367432
106.7572250366211	11.007352828979492
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108.09518432617188	11.347222328186035
108.24339294433594	13.0
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108.57584381103516	6.125
108.77286529541016	6.224999904632568
108.84033203125	10.086538314819336
108.96613311767578	8.102272987365723
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109.79879760742188	5.0
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110.2706069946289	8.125
110.3736801147461	6.025000095367432
110.44538879394531	12.28125
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111.13190460205078	6.0625
111.36955261230469	9.375
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111.86248779296875	8.166666984558105
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751477
PEPMASS=293.079773
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_213_Polyporic_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Polyporic acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3)O
INCHI=InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H
INCHIAUX=HZKFHDXTSAYOSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751477
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751477
SCANS=337156
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751478
PEPMASS=425.370697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-APCI-qTof
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1693.9998779296875	8.01388931274414
1694.071044921875	18.440217971801758
1694.358154296875	95.20833587646484
1694.5457763671875	15.25
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1696.041259765625	7.050000190734863
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1696.9720458984375	9.017857551574707
1697.0836181640625	12.199999809265137
1697.4852294921875	7.041666507720947
1698.3927001953125	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751479
PEPMASS=425.37207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_220_1721_Hopen_6_on.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=17(21)-Hopen-6-one [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(C)(C12)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C)CCC(C(C)C)=C5CC[C@](C)4[C@@](C)3CC1=O
INCHI=InChI=1S/C30H48O/c1-19(2)20-12-16-27(5)21(20)13-17-29(7)23(27)10-11-24-28(6)15-9-14-26(3,4)25(28)22(31)18-30(24,29)8/h19,23-25H,9-18H2,1-8H3/t23-,24-,25?,27+,28-,29-,30-/m1/s1
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751479
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751479
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1600.778076171875	15.024999618530273
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1682.9122314453125	12.321428298950195
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1684.01611328125	11.800000190734863
1684.1778564453125	138.12010192871094
1684.393310546875	23.200000762939453
1684.5308837890625	21.04166603088379
1684.7103271484375	13.148809432983398
1685.1126708984375	12.059210777282715
1685.491455078125	11.208333015441895
1685.8212890625	14.408333778381348
1686.2489013671875	11.0
1686.4385986328125	15.074999809265137
1687.12646484375	14.69444465637207
1687.5513916015625	14.008333206176758
1688.658935546875	13.25
1688.7216796875	11.225000381469727
1689.5654296875	13.208333015441895
1690.443603515625	17.360294342041016
1690.5843505859375	16.008333206176758
1690.6875	11.333333015441895
1691.05859375	13.006579399108887
1692.458740234375	16.532894134521484
1692.6949462890625	12.009614944458008
1693.09814453125	12.183823585510254
1694.5126953125	15.446428298950195
1695.372802734375	19.59558868408203
1697.7481689453125	13.125
1697.944091796875	17.796052932739258
1698.2264404296875	19.024999618530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751480
PEPMASS=425.371277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_225_21_Hopen_3_on.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=21-Hopen-3-one [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(C)(C1CC[C@@]([C@](CC[C@@]/23[H])4C)5C)C(CC[C@]1(C)[C@@]5([H])CC[C@]4([H])[C@@]3(C)CCC2=C(C)\C)=O
INCHI=InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h21-24H,9-18H2,1-8H3/t21-,22?,23+,24+,27-,28-,29+,30+/m0/s1
INCHIAUX=NTZCFZIEUJGSQA-FAMROLOPSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751480
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751480
SCANS=97146
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100.37593841552734	9.035714149475098
100.93704223632812	5.0
101.01870727539062	16.049999237060547
101.32551574707031	6.0625
101.41744232177734	5.224999904632568
102.10762023925781	9.0
102.2154312133789	5.017857074737549
102.83425903320312	8.011363983154297
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103.88349914550781	6.0
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104.27163696289062	8.125
104.43074035644531	9.011363983154297
104.58988189697266	8.0
104.71964263916016	9.041666984558105
104.87310028076172	6.0625
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105.08480072021484	5.224999904632568
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107.01851654052734	49.515625
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107.2422103881836	12.027777671813965
107.30193328857422	7.050000190734863
107.51107788085938	7.125
107.83413696289062	7.050000190734863
107.96630096435547	6.050000190734863
108.0969467163086	26.25
108.19966888427734	8.011363983154297
108.34965515136719	9.166666984558105
108.48251342773438	7.333333492279053
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109.24256896972656	16.086538314819336
109.33726501464844	13.375
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110.41189575195312	7.0
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111.12808990478516	48.005001068115234
111.4563980102539	10.086538314819336
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111.7182846069336	12.027777671813965
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116.04798889160156	12.449999809265137
116.44444274902344	20.55681800842285
116.52848052978516	7.011363506317139
116.92403411865234	6.625
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117.39466857910156	7.041666507720947
117.60144805908203	7.013888835906982
118.01448059082031	5.0
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118.30197143554688	7.4464287757873535
118.69210815429688	6.083333492279053
119.34239959716797	20.920454025268555
119.48473358154297	23.30769157409668
119.6066665649414	5.0
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120.2042465209961	14.074999809265137
120.45088958740234	7.013888835906982
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1698.7779541015625	6.333333492279053
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751482
PEPMASS=441.367805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_230_22_Hydoxy_2_hopen_1_on.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=22-Hydoxy-2-hopen-1-one [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(C)(C1CC[C@]2([C@@]3(CC[C@]4([C@H](CC[C@@]4([C@]3(CC[C@]2([H])[C@@]51C)[H])C)C(C)(O)C)[H])C)C)C=CC5=O
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USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751482
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1530.2147216796875	38.125
1530.900390625	26.005952835083008
1531.17138671875	34.0
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1532.95654296875	50.66666793823242
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1697.822509765625	36.05882263183594
1698.0838623046875	33.28928756713867
1698.24658203125	28.48214340209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751483
PEPMASS=443.380005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_231_22_Hydroxy_1_hopanon.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=22-Hydroxy-1-hopanone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(C)(C1CC[C@]2([C@@]3(CC[C@]4([C@H](CC[C@@]4([C@]3(CC[C@]2([H])[C@@]51C)[H])C)C(C)(O)C)[H])C)C)CCC5=O
INCHI=InChI=1S/C30H50O2/c1-25(2)15-14-24(31)30(8)21(25)13-18-29(7)23(30)10-9-22-27(5)16-11-19(26(3,4)32)20(27)12-17-28(22,29)6/h19-23,32H,9-18H2,1-8H3/t19-,20-,21?,22+,23-,27-,28+,29+,30-/m0/s1
INCHIAUX=OFMYBLNHEMHCAO-LISTXKHRSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751483
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751483
SCANS=537062
100.07595825195312	158.0376434326172
100.23444366455078	34.18382263183594
100.5036849975586	41.125
100.83248138427734	37.02083206176758
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1692.5123291015625	13.875
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1693.7703857421875	20.89285659790039
1694.3914794921875	40.16345977783203
1694.61669921875	43.01315689086914
1694.854248046875	15.027777671813965
1695.254638671875	47.64015197753906
1695.41455078125	36.84090805053711
1695.6138916015625	23.0049991607666
1695.7340087890625	14.595588684082031
1695.8070068359375	39.92307662963867
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1696.2154541015625	42.02083206176758
1696.3499755859375	19.02083396911621
1696.5159912109375	17.066177368164062
1696.675048828125	42.918479919433594
1696.7337646484375	15.675000190734863
1696.8248291015625	20.115739822387695
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1697.513671875	36.004310607910156
1697.6357421875	18.28125
1697.965087890625	16.024999618530273
1698.107421875	21.0
1698.2078857421875	38.45564651489258
1698.297119140625	18.125
1698.5712890625	18.183822631835938
1698.7069091796875	12.25
1698.806640625	44.480262756347656
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751484
PEPMASS=443.382462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_232_22_hydroxy_6_hopanone.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=22-hydroxy-6-hopanone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(C)(C12)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C)CC[C@H](C(C)(O)C)[C@@]([H])5CC[C@](C)4[C@@](C)3CC1=O
INCHI=InChI=1S/C30H50O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-20,22-24,32H,9-18H2,1-8H3/t19-,20-,22+,23+,24?,27-,28+,29+,30+/m0/s1
INCHIAUX=MAVUFYZBQWGXHD-GZTHSXTLSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751484
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751484
SCANS=549833
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100.22547912597656	10.125
100.36588287353516	12.0
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101.55779266357422	11.011363983154297
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101.75399017333984	10.0
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102.18340301513672	11.160714149475098
102.49544525146484	14.009614944458008
102.62767028808594	22.01785659790039
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102.92803192138672	9.0625
103.1039047241211	18.5
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103.67791748046875	12.059210777282715
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106.41947937011719	13.024999618530273
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107.3888168334961	84.9375
107.45352172851562	45.0
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107.72418975830078	56.720237731933594
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111.24147033691406	718.56982421875
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1694.6856689453125	12.199999809265137
1697.537353515625	11.086538314819336
1698.63037109375	11.142857551574707
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751485
PEPMASS=443.380005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_233_22_hydroxy_7_hopanone.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=22-hydroxy-7-hopanone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(C)(C1C2)CCC[C@]1(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C)CC[C@H](C(C)(O)C)[C@@]([H])5CC[C@](C)4[C@@](C)3C2=O
INCHI=InChI=1S/C30H50O2/c1-25(2)14-9-15-28(6)22-11-10-21-27(5)16-12-19(26(3,4)32)20(27)13-17-29(21,7)30(22,8)24(31)18-23(25)28/h19-23,32H,9-18H2,1-8H3/t19-,20-,21+,22+,23?,27-,28+,29+,30-/m0/s1
INCHIAUX=ZEVZEKQZSJYHOF-GMXIBUEMSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751485
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751485
SCANS=555161
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751486
PEPMASS=503.399994
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-APCI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_235_25_Acetoxy_3b.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME="25-Acetoxy-3b-hydroxy-20(S),24(R)-epoxydammarane" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@@H]5C(C)(OC(C)=O)C)CC[C@](C)4[C@@](C)3CCC12
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1698.3033447265625	38.75
1698.521484375	96.33654022216797
1698.6124267578125	46.005950927734375
END IONS

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TITLE=CCMSLIB00004751487
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CHARGE=1
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NAME="2a-Acetoxy-3,22-stictandione" [M+H]+
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1698.2147216796875	10.5
1698.571044921875	15.006579399108887
1698.7469482421875	8.449999809265137
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751488
PEPMASS=469.396387
CHARGE=1
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COLLISION_ENERGY=20.0
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FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_244_6a_Acetoxy_1721_hopen.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=6a-Acetoxy-17(21)-hopene [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1(C)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C)CCC(C(C)C)=C5CC[C@](C)4[C@@](C)3C[C@H](OC(C)=O)C12
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1698.1552734375	16.075000762939453
1698.421875	20.225000381469727
1698.629150390625	16.086538314819336
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751489
PEPMASS=257.080485
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_271_1_6_Dihydroxy_3_8_dimethylxanthon.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="1,6-Dihydroxy-3,8-dimethylxanthone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C2=C(OC3=C1C(C)=CC(O)=C3)C=C(C)C=C2O
INCHI=InChI=1S/C15H12O4/c1-7-3-10(17)14-11(4-7)19-12-6-9(16)5-8(2)13(12)15(14)18/h3-6,16-17H,1-2H3
INCHIAUX=PQFJZPPNZJSEGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751489
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751489
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1688.7149658203125	6.333333492279053
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1695.3980712890625	7.050000190734863
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1695.9677734375	18.045000076293945
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1697.4637451171875	8.199999809265137
1697.6065673828125	13.0
1697.8709716796875	9.556818008422852
1698.7489013671875	9.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751490
PEPMASS=321.0513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_272_4_Chlorolichexanthone.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=4-Chlorolichexanthone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(OC)=CC2=C1C(C3=C(C(Cl)=C(OC)C=C3O)O2)=O
INCHI=InChI=1S/C16H13ClO5/c1-7-4-8(20-2)5-10-12(7)15(19)13-9(18)6-11(21-3)14(17)16(13)22-10/h4-6,18H,1-3H3
INCHIAUX=XHCJIWRCLSSDCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751490
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751490
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751491
PEPMASS=293.020187
CHARGE=1
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COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=4-Chloronorlichexanthone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=ClC1=C(O)C=C(O)C2=C1OC3=CC(O)=CC(C)=C3C2=O
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SPECTRUMID=CCMSLIB00004751491
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1694.757080078125	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751492
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1657.274658203125	25.00657844543457
1673.5093994140625	22.004629135131836
1677.1527099609375	32.81666564941406
1698.4381103515625	25.015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751493
PEPMASS=360.942276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_275_Arthothelin.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Arthothelin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C(=C3O)Cl)O)Cl)Cl)O
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SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751493
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751493
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751494
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CHARGE=1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751495
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NAME=Secalonic acid A [M+H]+
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1654.072998046875	31.08445930480957
1656.6641845703125	34.150001525878906
1658.474365234375	30.363636016845703
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1662.9197998046875	31.923076629638672
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1666.2186279296875	34.52083206176758
1667.4114990234375	32.796051025390625
1669.4549560546875	31.0
1670.627685546875	32.90086364746094
1671.740966796875	30.02083396911621
1673.8612060546875	30.225000381469727
1674.287841796875	30.004032135009766
1676.954345703125	38.61249923706055
1677.9462890625	37.28928756713867
1678.2772216796875	38.16666793823242
1678.61376953125	36.003787994384766
1680.51318359375	31.671297073364258
1683.3021240234375	32.025001525878906
1683.4541015625	36.0476188659668
1683.5692138671875	55.20833206176758
1685.5037841796875	54.671295166015625
1685.9151611328125	56.07500076293945
1689.27392578125	51.28571319580078
1689.5947265625	30.005434036254883
1690.607666015625	32.72844696044922
1691.08251953125	31.440217971801758
1694.662109375	37.0
1694.803955078125	34.390625
1694.898681640625	47.2717399597168
1695.0694580078125	56.05882263183594
1695.326904296875	40.28409194946289
1698.1739501953125	32.69230651855469
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751496
PEPMASS=394.902791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_278_Thiophanic_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Thiophanic acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C2=O)C(=C(C(=C3Cl)O)Cl)O
INCHI=InChI=1S/C14H6Cl4O5/c1-2-3-9(19)4-10(20)6(16)12(22)8(18)14(4)23-13(3)7(17)11(21)5(2)15/h20-22H,1H3
INCHIAUX=MYBIAUJNAXMGTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751496
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751496
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101.06556701660156	22.0
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104.01764678955078	12.446428298950195
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104.53496551513672	10.102272987365723
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104.69857025146484	15.125
104.898681640625	14.25
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105.3174819946289	12.007352828979492
105.40013885498047	9.125
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105.53651428222656	9.166666984558105
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105.87997436523438	93.56756591796875
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106.22472381591797	15.008333206176758
106.41496276855469	7.011363506317139
106.51627349853516	9.284090995788574
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106.94805908203125	108.1200942993164
107.07320404052734	15.164473533630371
107.16915893554688	8.347222328186035
107.37625885009766	8.125
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107.62361145019531	11.125
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107.91229248046875	9.449999809265137
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108.55790710449219	8.5
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108.70350646972656	73.92008209228516
108.79512023925781	9.0625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751497
PEPMASS=340.997437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_279_Thiophaninic_acid.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Thiophaninic acid [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=OC1=C2C(OC3=C(C(C)=CC(OC)=C3)C2=O)=C(Cl)C(O)=C1Cl
INCHI=InChI=1S/C15H10Cl2O5/c1-5-3-6(21-2)4-7-8(5)12(18)9-13(19)10(16)14(20)11(17)15(9)22-7/h3-4,19-20H,1-2H3
INCHIAUX=PCGGYLLGIFFWCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751497
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751497
SCANS=403122
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751498
PEPMASS=307.035052
CHARGE=1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751499
PEPMASS=374.957865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_281_Thuringione.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Thuringione [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=OC1=C2C(OC3=C(C(C)=CC(O)=C3Cl)C2=O)=C(Cl)C(OC)=C1Cl
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751499
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751499
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1688.066162109375	5.125
1688.5914306640625	14.11111068725586
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1690.5584716796875	7.125
1690.760009765625	21.125
1691.0089111328125	6.017857074737549
1694.0213623046875	9.166666984558105
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1694.638427734375	7.050000190734863
1695.1131591796875	7.050000190734863
1696.4422607421875	5.083333492279053
1697.7491455078125	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751500
PEPMASS=374.957306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_282_6_O_Methylarthothelin.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=6-O-Methylarthothelin [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C2=C(OC3=C1C(C)=CC(OC)=C3Cl)C(Cl)=C(O)C(Cl)=C2O
INCHI=InChI=1S/C15H9Cl3O5/c1-4-3-5(22-2)8(16)14-6(4)11(19)7-12(20)9(17)13(21)10(18)15(7)23-14/h3,20-21H,1-2H3
INCHIAUX=SMLUHOHPDVBXKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751500
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751500
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105.4861831665039	6.625
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105.8812026977539	7.0
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106.13497924804688	12.0625
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106.61067199707031	9.024999618530273
106.84371185302734	8.125
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107.07131958007812	44.51250076293945
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108.55499267578125	9.800000190734863
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116.2602310180664	9.446428298950195
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118.01545715332031	9.199999809265137
118.13468933105469	10.074999809265137
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751501
PEPMASS=355.011383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_285_2_4_Dichlorolichexanthone.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,4-Dichlorolichexanthone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C2=C(C=C(C=C2C)OC)OC3=C1C(O)=C(C(OC)=C3Cl)Cl
INCHI=InChI=1S/C16H12Cl2O5/c1-6-4-7(21-2)5-8-9(6)13(19)10-14(20)11(17)16(22-3)12(18)15(10)23-8/h4-5,20H,1-3H3
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751501
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751501
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751502
PEPMASS=326.980652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_287_2_4_Dichloronorlichexanthone.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,4-Dichloronorlichexanthone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C2=C(OC3=C1C(C)=CC(O)=C3)C(Cl)=C(O)C(Cl)=C2O
INCHI=InChI=1S/C14H8Cl2O5/c1-4-2-5(17)3-6-7(4)11(18)8-12(19)9(15)13(20)10(16)14(8)21-6/h2-3,17,19-20H,1H3
INCHIAUX=JPFFMNSHZHZAND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751502
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751502
SCANS=347984
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1696.990966796875	40.52941131591797
1697.321533203125	6.0
1698.6044921875	8.041666984558105
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751503
PEPMASS=307.035024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_288_2_Chloro_6_O_methylnorlichexanthone.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=2-Chloro-6-O-methylnorlichexanthone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(OC)=CC2=C1C(C3=C(C=C(O)C(Cl)=C3O)O2)=O
INCHI=InChI=1S/C15H11ClO5/c1-6-3-7(20-2)4-9-11(6)14(18)12-10(21-9)5-8(17)13(16)15(12)19/h3-5,17,19H,1-2H3
INCHIAUX=VZYXHXRKFKLWJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751503
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751503
SCANS=381208
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100.92091369628906	26.0
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101.44847869873047	6.013888835906982
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102.22232055664062	6.0625
102.32709503173828	12.321428298950195
103.38528442382812	24.005952835083008
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107.08853912353516	70.30867004394531
107.61381530761719	5.0625
108.01412963867188	29.26630401611328
108.11311340332031	18.0
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109.5905990600586	8.041666984558105
109.65164184570312	18.005952835083008
109.90594482421875	6.4464287757873535
110.19501495361328	6.0
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110.60089874267578	6.013888835906982
111.0564956665039	27.405000686645508
111.1716079711914	12.183823585510254
111.22640991210938	5.0625
111.32211303710938	7.4464287757873535
111.80338287353516	12.25
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113.09642028808594	44.5
113.66769409179688	9.225000381469727
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113.83074188232422	5.125
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114.07160949707031	18.125
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114.64523315429688	6.013888835906982
114.72977447509766	9.5625
114.84286499023438	11.125
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115.40581512451172	9.102272987365723
115.6537094116211	19.0
116.1631088256836	7.25
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116.33677673339844	5.0
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1694.092529296875	9.0
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1695.77783203125	5.017857074737549
1696.03857421875	21.52083396911621
1696.904296875	25.40833282470703
1698.592529296875	5.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751504
PEPMASS=307.03573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_289_4_Chloro_6_O_methylnorlichexanthone.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=4-Chloro-6-O-methylnorlichexanthone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=CC1=CC(OC)=CC2=C1C(C3=C(C(Cl)=C(O)C=C3O)O2)=O
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SPECTRUMID=CCMSLIB00004751504
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751505
PEPMASS=355.011337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_290_2_5_Dichlorolichexanthone.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME="2,5-Dichlorolichexanthone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C2=C(C(Cl)=C(C=C2C)OC)OC3=C1C(O)=C(C(OC)=C3)Cl
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SPECTRUMID=CCMSLIB00004751505
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1697.542236328125	8.225000381469727
1697.721923828125	7.125
1697.962890625	8.041666984558105
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751506
PEPMASS=326.981049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_291_2_5_Dichloronorlichexanthone.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,5-Dichloronorlichexanthone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C2=C(OC3=C1C(C)=CC(O)=C3Cl)C=C(O)C(Cl)=C2O
INCHI=InChI=1S/C14H8Cl2O5/c1-4-2-5(17)11(16)14-8(4)12(19)9-7(21-14)3-6(18)10(15)13(9)20/h2-3,17-18,20H,1H3
INCHIAUX=GKSZPGKBFDLXNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751506
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751506
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1686.2479248046875	20.657608032226562
1690.2947998046875	21.14285659790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751507
PEPMASS=287.090193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_292_Lichexanthone.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Lichexanthone [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
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SMILES=O=C1C2=C(OC3=C1C(C)=CC(OC)=C3)C=C(OC)C=C2O
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SUBMITUSER=dolivierj
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SPECTRUMID=CCMSLIB00004751507
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884.8660278320312	55.907257080078125
898.1555786132812	49.592105865478516
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1040.0654296875	138.0016632080078
1049.068359375	30.844999313354492
1068.14208984375	48.08012771606445
1082.0731201171875	77.44642639160156
1093.94921875	178.0816650390625
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1202.96533203125	134.2413787841797
1252.7373046875	38.0113639831543
1264.2130126953125	45.315216064453125
1358.27197265625	75.03333282470703
1381.06396484375	64.73724365234375
1419.0513916015625	84.06649017333984
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1509.740234375	63.07692337036133
1515.704345703125	39.025001525878906
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1517.87109375	85.7936019897461
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1539.4129638671875	43.0
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1619.07080078125	127.57857513427734
1621.177978515625	47.0
1630.0970458984375	47.77822494506836
1660.8125	112.75
1667.289794921875	40.20500183105469
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751508
PEPMASS=402.98764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_300_1_3_6_tri_O_methylarthothelin.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="1,3,6-tri-O-methylarthothelin" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C2=C(OC3=C1C(C)=CC(OC)=C3Cl)C(Cl)=C(OC)C(Cl)=C2OC
INCHI=InChI=1S/C17H13Cl3O5/c1-6-5-7(22-2)10(18)15-8(6)13(21)9-14(23-3)11(19)17(24-4)12(20)16(9)25-15/h5H,1-4H3
INCHIAUX=WIWXESWGHSIZFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751508
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751508
SCANS=436289
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100.66893768310547	8.0625
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112.22579956054688	5.0
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1698.770751953125	6.017857074737549
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751509
PEPMASS=388.972198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_301_2_5_7_trichlorolichexanthone.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,5,7-trichlorolichexanthone" [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=OC1=C2C(OC3=C(C(C)=C(Cl)C(OC)=C3Cl)C2=O)=CC(OC)=C1Cl
INCHI=InChI=1S/C16H11Cl3O5/c1-5-8-13(20)9-6(4-7(22-2)11(18)14(9)21)24-15(8)12(19)16(23-3)10(5)17/h4,21H,1-3H3
INCHIAUX=RQSKYECJFBMMPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751509
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751509
SCANS=469379
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1693.6171875	9.0625
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1693.9908447265625	8.333333015441895
1694.46044921875	14.5
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1695.3455810546875	12.77884578704834
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1697.7159423828125	18.77777862548828
1698.3583984375	12.920454978942871
1698.421142578125	8.446428298950195
1698.77099609375	5.025000095367432
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751510
PEPMASS=305.064323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_308_Haemoventosin.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Haemoventosine [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C(C=C1OC)C2=C(C(O)=C(C[C@H](C)OC3=O)C3=C2O)C1=O
INCHI=InChI=1S/C15H12O7/c1-5-3-6-9(15(20)22-5)14(19)10-7(16)4-8(21-2)13(18)11(10)12(6)17/h4-5,17,19H,3H2,1-2H3/t5-/m0/s1
INCHIAUX=VZSFONBSZGFZNH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751510
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751510
SCANS=270373
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100.10566711425781	19.0
100.22654724121094	38.89352035522461
100.40586853027344	14.25
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100.78174591064453	10.208333015441895
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101.03532409667969	70.75
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102.5194320678711	7.025000095367432
102.73159790039062	8.375
102.78857421875	12.208333015441895
102.85091400146484	33.0
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103.93746185302734	27.100807189941406
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104.64432525634766	10.375
104.73841857910156	13.25
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106.85441589355469	45.14285659790039
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109.85633850097656	6.0
109.92179107666016	5.125
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110.29336547851562	7.5625
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110.64334869384766	6.0625
110.7375259399414	12.375
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112.40469360351562	18.11111068725586
112.50711822509766	24.72844886779785
112.58644104003906	7.0625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751511
PEPMASS=262.127899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
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NAME=Mycosporine serinol [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
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SMILES=COC1=C(NC(CO)CO)C[C@](CO)(O)CC1=O
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1686.033447265625	29.071428298950195
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1687.1177978515625	16.284090042114258
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1692.554443359375	25.360294342041016
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1694.709716796875	17.008333206176758
1694.9654541015625	16.011363983154297
1695.2498779296875	17.25
1696.769287109375	16.875
1697.5831298828125	25.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751512
PEPMASS=303.153793
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_317_Mycosporine_glutaminol.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Mycosporine glutaminol [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=COC1=C(NC(CO)CCC(O)=N)CC(CO)(O)CC1=O
INCHI=InChI=1S/C13H22N2O6/c1-21-12-9(4-13(20,7-17)5-10(12)18)15-8(6-16)2-3-11(14)19/h8,15-17,20H,2-7H2,1H3,(H2,14,19)
INCHIAUX=BVWBDCIYHWDCRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751512
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751512
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1687.1807861328125	24.840909957885742
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1687.6629638671875	24.00657844543457
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1689.865478515625	9.125
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1696.91259765625	5.025000095367432
1697.388916015625	12.166666984558105
1697.5782470703125	15.090909004211426
1697.6495361328125	8.009614944458008
1698.5992431640625	6.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751513
PEPMASS=304.137329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_318_Mycosporine_glutamicol.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
NAME=Mycosporine glutamicol [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=COC1=C(NC(CO)CCC(O)=O)CC(CO)(O)CC1=O
INCHI=InChI=1S/C13H21NO7/c1-21-12-9(4-13(20,7-16)5-10(12)17)14-8(6-15)2-3-11(18)19/h8,14-16,20H,2-7H2,1H3,(H,18,19)
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751513
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751513
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1495.629150390625	6.0625
1495.7183837890625	5.0625
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1500.079345703125	13.28125
1500.97119140625	6.25
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1524.216064453125	6.017857074737549
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1526.9853515625	9.375
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751514
PEPMASS=639.16716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=20.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_324_Secalonic_acid_F.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Secalonic acid F [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C[C@H]1CC(C2=C(O)C3=C(O[C@@]2(C(OC)=O)[C@@H]1O)C=CC(C4=C(O)C5=C(O[C@@]6(C(OC)=O)[C@@H](O)[C@@H](C)CC(C6=C5O)=O)C=C4)=C3O)=O
INCHI=InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27-,28+,31+,32+/m0/s1
INCHIAUX=NFZJAYYORNVZNI-XIBZLVKHSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751514
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751514
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004751515
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CHARGE=1
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SEQ=*..*
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NAME=Secalonic acid D [M+H]+
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1697.5595703125	49.384090423583984
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751516
PEPMASS=639.166682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_327_Secalonic_acid_B.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Secalonic acid B [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@H]1O)C(=O)OC)O
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PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751516
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751516
SCANS=360708
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1677.75390625	90.58333587646484
1677.9124755859375	57.5
1694.966064453125	74.61250305175781
END IONS

BEGIN IONS
TITLE=CCMSLIB00004751517
PEPMASS=335.07511
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=5.0
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=45cc4d16d2f54b63a7819f2f22415b9d/POS_329_Methoxyhaemoventosine.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Methoxyhaemoventosine [M+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=OC1=C2C([C@@H](OC)[C@H](C)OC2=O)=C(O)C3=C1C(C=C(OC)C3=O)=O
INCHI=InChI=1S/C16H14O8/c1-5-15(23-3)10-11(16(21)24-5)13(19)8-6(17)4-7(22-2)12(18)9(8)14(10)20/h4-5,15,19-20H,1-3H3/t5-,15-/m0/s1
INCHIAUX=WPHIVUBMBWBSCK-SPHRHWQCSA-N
PUBMED=N/A
SUBMITUSER=dolivierj
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004751517
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00004751517
SCANS=259151
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719748
PEPMASS=169.0501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_001_2_4_6_Trihydroxyacetophenone_pH_@100.173_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,4,6-Trihydroxyacetophenone" [M+H]+
PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
DATACOLLECTOR=Damien OLIVIER
SMILES=CC(=O)c1c(O)cc(O)cc1O
INCHI=InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
INCHIAUX=XLEYFDVVXLMULC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005719748
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005719748
SCANS=1
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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SEQ=*..*
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END IONS

BEGIN IONS
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SEQ=*..*
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END IONS

BEGIN IONS
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SEQ=*..*
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END IONS

BEGIN IONS
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FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_023_Galapagin_Comp_2MpNa_@134.551_merged.mzXML
SEQ=*..*
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BEGIN IONS
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SEQ=*..*
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INCHIAUX=NJRLDXGREKHXGV-IVABAYMNSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
IONMODE=Positive
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INCHIAUX=NJRLDXGREKHXGV-IVABAYMNSA-N
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243.0233917236328	110044.8046875
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_024_Isoeugenitol_pH_@143.406_merged.mzXML
SEQ=*..*
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SPECTRUMID=CCMSLIB00005719771
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005719771
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END IONS

BEGIN IONS
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SEQ=*..*
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END IONS

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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_027_2_4_Dichlor_1_3_6_tri_O_methylnorlichexanthone_pH_@304.266_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,4-Dichlor-1,3,6-tri-O-methylnorlichexanthone" [M+H]+
PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719775
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BEGIN IONS
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FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_030_Roccellin_Comp_2MpNa_@158.033_merged.mzXML
SEQ=*..*
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ORGANISM=LDB_POSITIVE
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END IONS

BEGIN IONS
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SEQ=*..*
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247.08084106445312	4451478.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00005719778
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SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_030_Roccellin_pNa_@157.691_merged.mzXML
SEQ=*..*
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PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
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SMILES=O=C(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O[C@H]1Oc1cc2oc(C)cc(=O)c2c(O)c1C
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INCHIAUX=AFCAWRFTSGVRQA-CMWLGVBASA-N
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SPECTRUMID=CCMSLIB00005719778
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005719778
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719779
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FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_031_Methyl_2_4_Di_O_methylorsellinate_pH_@172.734_merged.mzXML
SEQ=*..*
IONMODE=Positive
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END IONS

BEGIN IONS
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SEQ=*..*
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END IONS

BEGIN IONS
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SEQ=*..*
IONMODE=Positive
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PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
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END IONS

BEGIN IONS
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SEQ=*..*
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DATACOLLECTOR=Damien OLIVIER
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INCHIAUX=NWASWCGVBSEDJX-HYOIWIKGSA-N
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USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005719782
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719804
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SEQ=*..*
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ORGANISM=LDB_POSITIVE
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495.16259765625	1750120.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00005719805
PEPMASS=490.2077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_051_Glomellic_acid_pNH4_@244.094_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
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DATACOLLECTOR=Damien OLIVIER
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END IONS

BEGIN IONS
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PEPMASS=939.3779
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SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
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PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
DATACOLLECTOR=Damien OLIVIER
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END IONS

BEGIN IONS
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PEPMASS=934.4225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Glomelliferic acid [2M+NH3+H]+
PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
DATACOLLECTOR=Damien OLIVIER
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SPECTRUMID=CCMSLIB00005719807
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005719807
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SEQ=*..*
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719857
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SEQ=*..*
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523.1935424804688	1138844.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00005719858
PEPMASS=518.239
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
FILENAME=50b9ad2baba54dd1a737292e06841bf4/POS_092_Lividic_acid_pNH4_@260.269_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Lividic acid [M+NH3+H]+
PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1c2c(CC(=O)CCCCC)cc(OC)c(O)c2Oc2c(O1)cc(c(c2CCCCC)C(=O)O)O
INCHI=InChI=1S/C27H32O9/c1-4-6-8-10-16(28)12-15-13-19(34-3)23(30)25-21(15)27(33)35-20-14-18(29)22(26(31)32)17(24(20)36-25)11-9-7-5-2/h13-14,29-30H,4-12H2,1-3H3,(H,31,32)
INCHIAUX=YFNNJORBJZUGCV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00005719858
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005719858
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719859
PEPMASS=935.3466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-Orbitrap
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SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
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PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1c2c(C(=O)CCCC)cc(OC)cc2Oc2c(O1)cc(c(c2CCCCC)C(=O)O)O
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SPECTRUMID=CCMSLIB00005719859
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005719859
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719860
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SEQ=*..*
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719861
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COLLISION_ENERGY=N/A
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SEQ=*..*
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ORGANISM=LDB_POSITIVE
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DATACOLLECTOR=Damien OLIVIER
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INCHIAUX=JHEWMLHQNRHTQX-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00005719861
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005719861
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
TITLE=CCMSLIB00005719885
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719925
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197.0808868408203	5012462.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00005719926
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005719927
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END IONS

BEGIN IONS
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PI=Jean-Luc WOLFENDER Pierre-Marie ALLARD
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720007
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720008
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FRAGMENTATION_METHOD=N/A
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SPECTRUMID=CCMSLIB00005720008
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720008
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720010
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END IONS

BEGIN IONS
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END IONS

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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SEQ=*..*
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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321.0749816894531	35291780.0
353.1023254394531	1139489.625
353.5599670410156	70983.6875
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720052
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720098
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720101
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SEQ=*..*
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720102
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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245.23086547851562	4480.81787109375
259.4295654296875	8342.4423828125
271.2420654296875	11015.658203125
294.631103515625	2771.540283203125
326.4019775390625	2989.184814453125
348.6339416503906	2639.57568359375
395.3674011230469	105069.6796875
395.4129638671875	5778.28564453125
396.0968322753906	2867.01171875
405.3521423339844	23563.26953125
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419.3312683105469	3439.61572265625
423.3625183105469	488106.375
430.0097351074219	3006.8095703125
430.30499267578125	6338.66845703125
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458.3660583496094	2533.538818359375
483.3805847167969	5036.623046875
498.38519287109375	7675.8037109375
500.41119384765625	42046.05078125
519.3277587890625	2700.435791015625
526.937255859375	2747.486083984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720134
PEPMASS=491.1682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_015_2_8_Dimethyl_5_7_dimethoxychromon_Comp_2MpNa_@262.769_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,8-Dimethyl-5,7-dimethoxychromone" [2M+Na]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=c1cc(C)oc2c1c(OC)cc(OC)c2C
INCHI=InChI=1S/C13H14O4/c1-7-5-9(14)12-11(16-4)6-10(15-3)8(2)13(12)17-7/h5-6H,1-4H3
INCHIAUX=MJHNYZONVLZSNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720134
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720134
SCANS=1
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100.16206359863281	21.125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720135
PEPMASS=575.2621
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_148_2_4_Di_O_methylolivetonide_Comp_2MpNa_@361.596_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME="2,4-Di-O-methylolivetonide" [2M+Na]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=COc1cc2c(c(=O)oc(CCCCC)c2)c(OC)c1
INCHI=InChI=1S/C16H20O4/c1-4-5-6-7-12-8-11-9-13(18-2)10-14(19-3)15(11)16(17)20-12/h8-10H,4-7H2,1-3H3
INCHIAUX=NKYAIPHVDQBFLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720135
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720135
SCANS=1
100.0364761352539	19.100000381469727
100.09867095947266	20.25
100.12916564941406	18.532894134521484
100.15182495117188	13.0
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100.35961151123047	10.01388931274414
100.45140075683594	25.086538314819336
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100.73699188232422	12.125
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101.01680755615234	38.125
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101.17264556884766	37.390625
101.42259979248047	40.025001525878906
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101.53064727783203	17.125
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102.00674438476562	14.0054349899292
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1698.67578125	12.027777671813965
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720136
PEPMASS=346.2593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_156_Aspicilin_pNH4_@325.282_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Aspicilin [M+NH3+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C[C@@H]1OC(=O)/C=C/[C@H]([C@H]([C@@H](CCCCCCCCCC1)O)O)O
INCHI=InChI=1S/C18H32O5/c1-14-10-8-6-4-2-3-5-7-9-11-15(19)18(22)16(20)12-13-17(21)23-14/h12-16,18-20,22H,2-11H2,1H3/b13-12+/t14-,15+,16+,18-/m0/s1
INCHIAUX=KECCBFYFEOTIBV-KHDHUXSVSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
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1698.6494140625	42.92045593261719
1698.7032470703125	15.005952835083008
1698.7952880859375	9.284090995788574
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720137
PEPMASS=567.0539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_205_Canarione_Comp_2MpNa_@229.57_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Canarione [2M+Na]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=Cc1cc(=O)c2c(o1)cc1c(c2O)C(=CC(=O)C1=O)O
INCHI=InChI=1S/C14H8O6/c1-5-2-7(15)12-10(20-5)3-6-11(14(12)19)8(16)4-9(17)13(6)18/h2-4,16,19H,1H3
INCHIAUX=NPUXQAACUNUHIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720137
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720137
SCANS=1
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100.04606628417969	78.39673614501953
100.09120178222656	13.024999618530273
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100.24958038330078	23.1488094329834
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100.32624053955078	10.03125
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101.44568634033203	8.160714149475098
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101.55300903320312	10.240385055541992
101.5780029296875	51.22282791137695
101.61898803710938	11.25
101.67271423339844	12.28125
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102.03938293457031	15.595588684082031
102.09807586669922	14.889705657958984
102.13862609863281	12.0
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102.20842742919922	8.347222328186035
102.2596664428711	11.321428298950195
102.29702758789062	11.666666984558105
102.3196792602539	12.142857551574707
102.37206268310547	21.69444465637207
102.40274047851562	7.75
102.42894744873047	12.074999809265137
102.46730041503906	11.009614944458008
102.49027252197266	10.074999809265137
102.5160140991211	13.25
102.56617736816406	9.102272987365723
102.5894775390625	8.01388931274414
102.64246368408203	12.0
102.67130279541016	7.25
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1698.818359375	12.074999809265137
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720138
PEPMASS=623.1165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_206_Canarione_dimethylether_Comp_2MpNa_@240.473_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Canarione dimethylether [2M+Na]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=Cc1cc(=O)c2c(cc3c(C(=CC(=O)C3=O)OC)c2OC)o1
INCHI=InChI=1S/C16H12O6/c1-7-4-9(17)14-12(22-7)5-8-13(16(14)21-3)11(20-2)6-10(18)15(8)19/h4-6H,1-3H3
INCHIAUX=GESAVORGYOGKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720138
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720138
SCANS=1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720139
PEPMASS=333.0974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_206_Canarione_dimethylether_pCH3OHpH_@270.602_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Canarione dimethylether [M+CH3OH+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=Cc1cc(=O)c2c(cc3c(C(=CC(=O)C3=O)OC)c2OC)o1
INCHI=InChI=1S/C16H12O6/c1-7-4-9(17)14-12(22-7)5-8-13(16(14)21-3)11(20-2)6-10(18)15(8)19/h4-6H,1-3H3
INCHIAUX=GESAVORGYOGKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720139
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720139
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1687.0283203125	8.446428298950195
1687.6776123046875	19.68055534362793
1687.7822265625	9.0
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1688.5401611328125	9.009614944458008
1688.7333984375	5.333333492279053
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1689.91455078125	7.013888835906982
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1690.4334716796875	12.086538314819336
1690.9786376953125	12.008333206176758
1691.378173828125	10.160714149475098
1691.5621337890625	19.375
1691.67333984375	11.666666984558105
1692.0245361328125	9.009614944458008
1692.2144775390625	5.083333492279053
1692.356689453125	6.0
1692.63525390625	14.77884578704834
1692.7811279296875	15.183823585510254
1693.2398681640625	11.68055534362793
1693.4122314453125	14.5
1693.6824951171875	11.11111068725586
1693.7088623046875	6.0625
1694.6881103515625	15.408333778381348
1695.628662109375	14.059210777282715
1695.7703857421875	12.050000190734863
1695.9373779296875	12.183823585510254
1696.2010498046875	7.125
1696.296142578125	7.125
1696.39111328125	8.041666984558105
1696.5718994140625	8.68055534362793
1697.0545654296875	7.25
1697.6973876953125	10.007352828979492
1698.41552734375	11.225000381469727
1698.4576416015625	14.066176414489746
1698.6427001953125	6.333333492279053
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720141
PEPMASS=671.1976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_277_Secalonic_acid_A_pCH3OHpH_@352.591_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Secalonic acid A [M+CH3OH+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C[C@@H]1CC(=O)C2=C(c3c(ccc(c3O)c3c(c4c(cc3)O[C@@]3([C@H]([C@@H](CC(=O)C3=C4O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O
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SUBMITUSER=mpanitchpakdi
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SPECTRUMID=CCMSLIB00005720141
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720141
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100.20171356201172	10.0
100.295166015625	6.050000190734863
100.37698364257812	10.041666984558105
100.4062728881836	7.4464287757873535
100.5301284790039	7.013888835906982
100.57730865478516	6.125
100.63709259033203	5.017857074737549
100.67758178710938	6.013888835906982
100.73113250732422	8.041666984558105
100.87712860107422	6.224999904632568
100.99601745605469	8.050000190734863
101.04005432128906	6.224999904632568
101.06556701660156	7.050000190734863
101.18767547607422	8.041666984558105
101.23468017578125	5.224999904632568
101.25720977783203	16.14285659790039
101.28610229492188	6.25
101.33545684814453	7.017857074737549
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101.4891357421875	5.0
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101.65685272216797	6.041666507720947
101.82630920410156	8.009614944458008
101.85594940185547	8.449999809265137
101.93106079101562	9.035714149475098
101.96598815917969	12.027777671813965
101.99506378173828	7.013888835906982
102.06619262695312	12.892857551574707
102.08828735351562	6.017857074737549
102.12033081054688	13.125
102.19318389892578	9.102272987365723
102.21649169921875	7.011363506317139
102.31913757324219	10.166666984558105
102.43811798095703	6.017857074737549
102.46328735351562	37.60499954223633
102.55622863769531	61.349491119384766
102.61235046386719	8.446428298950195
102.6453857421875	5.625
102.69920349121094	8.333333015441895
102.81210327148438	9.284090995788574
102.86576843261719	12.892857551574707
103.2040023803711	8.01388931274414
103.25617218017578	48.07692337036133
103.28601837158203	7.0
103.31905364990234	12.449999809265137
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103.42021179199219	6.4464287757873535
103.52640533447266	13.005952835083008
103.54987335205078	6.0
103.59283447265625	8.875
103.66724395751953	11.027777671813965
103.789306640625	6.333333492279053
103.84468841552734	24.149999618530273
103.94939422607422	6.160714149475098
103.98780822753906	5.125
104.16094970703125	9.041666984558105
104.19625854492188	5.017857074737549
104.2431640625	6.160714149475098
104.27519226074219	12.77884578704834
104.31303405761719	5.224999904632568
104.37776947021484	10.160714149475098
104.40824127197266	12.066176414489746
104.56915283203125	9.009614944458008
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104.86378479003906	26.321428298950195
104.89160919189453	13.321428298950195
104.97876739501953	8.225000381469727
105.07093811035156	20.5625
105.12200164794922	13.102272987365723
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105.31854248046875	9.035714149475098
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1698.5806884765625	7.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720142
PEPMASS=661.1533
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_277_Secalonic_acid_A_pNa_@396.76_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Secalonic acid A [M+Na]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C[C@@H]1CC(=O)C2=C(c3c(ccc(c3O)c3c(c4c(cc3)O[C@@]3([C@H]([C@@H](CC(=O)C3=C4O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O
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INCHIAUX=NFZJAYYORNVZNI-ZKHWAINJSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720142
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720142
SCANS=1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00005720143
PEPMASS=656.1979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_277_Secalonic_acid_A_pNH4_@371.676_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Secalonic acid A [M+NH3+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C[C@@H]1CC(=O)C2=C(c3c(ccc(c3O)c3c(c4c(cc3)O[C@@]3([C@H]([C@@H](CC(=O)C3=C4O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O
INCHI=InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m1/s1
INCHIAUX=NFZJAYYORNVZNI-ZKHWAINJSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720143
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720143
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1697.4993896484375	8.5625
1697.736083984375	20.674999237060547
1698.4190673828125	12.142857551574707
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720144
PEPMASS=337.0923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_308_Haemoventosin_pCH3OHpH_@273.365_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Haemoventosine [M+CH3OH+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=O=C1C=C(OC)C(=O)c2c1c(c1c(c2O)C[C@H](C)OC1=O)O
INCHI=InChI=1S/C15H12O7/c1-5-3-6-9(15(20)22-5)14(19)10-7(16)4-8(21-2)13(18)11(10)12(6)17/h4-5,17,19H,3H2,1-2H3/t5-/m0/s1
INCHIAUX=VZSFONBSZGFZNH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720144
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720144
SCANS=1
100.09404754638672	8.017857551574707
100.11630249023438	5.333333492279053
100.14605712890625	6.0625
100.21031951904297	11.375
100.26762390136719	7.160714149475098
100.43475341796875	7.0
100.53878784179688	7.013888835906982
100.66259765625	10.47115421295166
100.73540496826172	10.166666984558105
100.79924774169922	34.022727966308594
100.87437438964844	18.0
100.89754486083984	12.125
100.94966888427734	5.0
100.98841094970703	9.333333015441895
101.03948211669922	8.75
101.07789611816406	5.125
101.13410186767578	12.625
101.19649505615234	16.625
101.22979736328125	19.778846740722656
101.25116729736328	5.083333492279053
101.41223907470703	8.125
101.45008087158203	8.011363983154297
101.5472183227539	9.0
101.58692932128906	6.125
101.64252471923828	9.0
101.67509460449219	8.102272987365723
101.78311157226562	9.011363983154297
101.82669830322266	7.160714149475098
102.05042266845703	5.5
102.10796356201172	6.0625
102.19937896728516	24.225000381469727
102.22660827636719	16.889705657958984
102.27783203125	7.199999809265137
102.30905151367188	8.009614944458008
102.3506088256836	6.0
102.40310668945312	9.035714149475098
102.44674682617188	11.009614944458008
102.5816879272461	8.0625
102.63662719726562	5.017857074737549
102.68920135498047	11.009614944458008
102.75347900390625	11.03125
102.7940902709961	10.284090995788574
102.84620666503906	9.25
102.88410949707031	7.224999904632568
102.93877410888672	9.446428298950195
102.98446655273438	8.75
103.04904174804688	82.83333587646484
103.07918548583984	50.04166793823242
103.16510772705078	10.125
103.25084686279297	5.333333492279053
103.28601837158203	10.0
103.39810180664062	13.0625
103.4677505493164	8.011363983154297
103.62908935546875	5.5
103.6731185913086	12.03125
103.70796966552734	7.25
103.80230712890625	10.142857551574707
103.92570495605469	7.011363506317139
103.95985412597656	6.0
104.01683044433594	11.25
104.05184173583984	94.20689392089844
104.08656311035156	5.025000095367432
104.14917755126953	7.0
104.1697769165039	7.5
104.26097869873047	5.160714149475098
104.29183197021484	6.025000095367432
104.38517761230469	11.321428298950195
104.44976043701172	11.125
104.49071502685547	12.208333015441895
104.5496826171875	6.013888835906982
104.68974304199219	20.375
104.7828369140625	6.083333492279053
104.821044921875	12.007352828979492
104.84465789794922	9.166666984558105
104.88513946533203	24.0
104.93787384033203	6.333333492279053
105.04520416259766	30.69444465637207
105.08110046386719	6.25
105.2169189453125	8.041666984558105
105.37074279785156	5.0
105.44769287109375	8.011363983154297
105.52112579345703	22.440217971801758
105.83692169189453	8.041666984558105
105.96943664550781	5.0625
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1646.2818603515625	7.013888835906982
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1647.1383056640625	6.625
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1661.9930419921875	8.160714149475098
1662.539794921875	5.333333492279053
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1662.9005126953125	7.875
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1666.264404296875	8.875
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1687.241455078125	7.199999809265137
1687.66748046875	7.011363506317139
1687.7623291015625	18.0
1687.9793701171875	10.449999809265137
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1688.44921875	7.0
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1688.8433837890625	28.008333206176758
1688.9532470703125	12.125
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1690.5347900390625	5.0625
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1691.3094482421875	19.55681800842285
1691.5306396484375	11.011363983154297
1691.5543212890625	12.0
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1691.9337158203125	6.013888835906982
1692.4327392578125	8.0625
1692.479248046875	5.0
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1692.87060546875	12.125
1693.004150390625	9.449999809265137
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1693.3095703125	6.013888835906982
1693.4755859375	6.0625
1693.689208984375	5.017857074737549
1693.768798828125	14.25
1693.9976806640625	14.008333206176758
1694.16455078125	9.125
1694.2335205078125	7.347222328186035
1694.427734375	30.782407760620117
1695.445556640625	5.0
1695.568115234375	5.224999904632568
1695.632568359375	17.5
1695.7303466796875	9.035714149475098
1695.84912109375	6.013888835906982
1695.896484375	10.240385055541992
1695.9202880859375	13.0
1695.94091796875	9.449999809265137
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1696.3477783203125	5.017857074737549
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1696.633056640625	5.160714149475098
1696.8551025390625	14.285714149475098
1697.103759765625	5.125
1697.7244873046875	6.025000095367432
1698.0579833984375	6.0625
1698.19921875	10.284090995788574
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720146
PEPMASS=656.1979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_325_Secalonic_acid_D_pNH4_@370.743_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Secalonic acid D [M+NH3+H]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=C[C@H]1CC(=O)C2=C(c3c(ccc(c3O)c3c(c4c(cc3)O[C@]3([C@@H]([C@H](CC(=O)C3=C4O)C)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O
INCHI=InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m0/s1
INCHIAUX=NFZJAYYORNVZNI-OCHURCMPSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720146
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720146
SCANS=1
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100.05274200439453	32.03409194946289
100.12298583984375	23.08333396911621
100.1867904663086	7.347222328186035
100.20954132080078	23.226852416992188
100.2457275390625	26.125
100.3130874633789	7.347222328186035
100.42192077636719	8.625
100.47520446777344	7.050000190734863
100.5600357055664	24.0049991607666
100.61761474609375	31.44499969482422
100.80925750732422	7.5625
100.84468078613281	13.284090995788574
100.89175415039062	8.050000190734863
100.93142700195312	26.048913955688477
100.96705627441406	9.009614944458008
100.99546813964844	8.024999618530273
101.04264068603516	71.07499694824219
101.1241226196289	8.75
101.21064758300781	17.322368621826172
101.26010131835938	11.0625
101.32073211669922	10.240385055541992
101.34397888183594	11.041666984558105
101.42206573486328	9.041666984558105
101.4729995727539	11.208333015441895
101.54432678222656	10.0
101.58035278320312	21.204545974731445
101.64237976074219	38.1136360168457
101.6706771850586	13.449999809265137
101.71015930175781	15.360294342041016
101.77378845214844	9.375
101.80885314941406	18.107759475708008
101.8370361328125	13.284090995788574
101.88309478759766	30.066667556762695
101.91342163085938	9.284090995788574
101.94273376464844	10.321428298950195
101.99036407470703	10.556818008422852
102.07527923583984	16.1875
102.1411361694336	9.0
102.1927261352539	14.360294342041016
102.26363372802734	29.113636016845703
102.32727813720703	23.071428298950195
102.3583984375	10.225000381469727
102.38139343261719	8.68055534362793
102.41477966308594	40.191036224365234
102.49382781982422	29.30769157409668
102.54069519042969	8.875
102.60762023925781	9.0625
102.68461608886719	9.0
102.73849487304688	8.75
102.78028869628906	16.11111068725586
102.84712219238281	33.25
102.89689636230469	31.22282600402832
102.9760513305664	7.347222328186035
103.01982879638672	23.2450008392334
103.08025360107422	38.003047943115234
103.1812973022461	13.47115421295166
103.21351623535156	30.132352828979492
103.29182434082031	18.363636016845703
103.35537719726562	24.625
103.4598159790039	12.446428298950195
103.5103530883789	9.083333015441895
103.53822326660156	8.0625
103.62046813964844	9.284090995788574
103.65824890136719	9.102272987365723
103.70471954345703	12.0
103.75531768798828	10.142857551574707
103.84782409667969	12.199999809265137
103.91529083251953	14.008333206176758
104.02049255371094	13.01388931274414
104.14299011230469	13.102272987365723
104.2256851196289	13.024999618530273
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104.35520935058594	7.125
104.37633514404297	23.52155113220215
104.51934814453125	31.285715103149414
104.55598449707031	200.0036163330078
104.58641052246094	65.375
104.7535171508789	7.025000095367432
104.79957580566406	23.053571701049805
104.99555206298828	52.42856979370117
105.03164672851562	638.1491088867188
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105.11154174804688	49.796051025390625
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105.24140167236328	41.25
105.33794403076172	12.5625
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105.66911315917969	8.225000381469727
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105.75106811523438	25.140625
105.84856414794922	15.0625
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106.1653060913086	10.0
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106.2726821899414	7.083333492279053
106.33773040771484	16.399999618530273
106.41557312011719	8.25
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106.99466705322266	14.083333015441895
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107.09432983398438	74.65681457519531
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107.22374725341797	39.625
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107.3565902709961	9.199999809265137
107.39262390136719	12.066176414489746
107.42838287353516	14.5
107.50552368164062	9.166666984558105
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107.61285400390625	10.556818008422852
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1693.048583984375	9.009614944458008
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1693.6187744140625	12.240385055541992
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1693.685791015625	44.84090805053711
1693.7840576171875	9.01388931274414
1693.9505615234375	25.600000381469727
1694.134033203125	7.4464287757873535
1694.519775390625	12.11111068725586
1694.761962890625	12.892857551574707
1694.945068359375	26.69230842590332
1695.4210205078125	9.125
1695.6568603515625	11.47115421295166
1695.6800537109375	13.571428298950195
1695.921142578125	7.160714149475098
1695.958984375	37.242645263671875
1695.9952392578125	14.199999809265137
1696.0350341796875	15.284090995788574
1696.1080322265625	12.571428298950195
1696.1815185546875	8.0
1696.306884765625	8.68055534362793
1696.3714599609375	9.009614944458008
1696.727783203125	7.011363506317139
1696.7742919921875	8.125
1696.8939208984375	11.0
1697.0364990234375	11.086538314819336
1697.1314697265625	11.009614944458008
1697.1671142578125	7.75
1697.51953125	29.08333396911621
1697.697265625	11.102272987365723
1697.8016357421875	12.77884578704834
1698.274169921875	8.25
1698.48486328125	9.199999809265137
1698.592529296875	10.625
1698.806396484375	10.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00005720147
PEPMASS=691.1275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=139f8e47d73b4fdf95aecb1f86333c8a/POS_329_Methoxyhaemoventosine_Comp_2MpNa_@262.143_merged.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=LDB_POSITIVE
NAME=Methoxyhaemoventosine [2M+Na]+
PI=Joel BOUSTIE Pierre LE POGAM
DATACOLLECTOR=Damien OLIVIER
SMILES=Oc1c2c([C@@H](OC)[C@H](C)OC2=O)c(O)c2c1C(=O)C=C(OC)C2=O
INCHI=InChI=1S/C16H14O8/c1-5-15(23-3)10-11(16(21)24-5)13(19)8-6(17)4-7(22-2)12(18)9(8)14(10)20/h4-5,15,19-20H,1-3H3/t5-,15-/m0/s1
INCHIAUX=WPHIVUBMBWBSCK-SPHRHWQCSA-N
PUBMED=N/A
SUBMITUSER=mpanitchpakdi
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005720147
USI=mzspec:GNPS:LDB_POSITIVE:accession:CCMSLIB00005720147
SCANS=1
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100.26644897460938	18.40833282470703
100.5908203125	11.041666984558105
100.79878234863281	10.125
101.19320678710938	16.183822631835938
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102.23980712890625	7.013888835906982
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102.5318832397461	7.25
102.55592346191406	16.78125
102.67365264892578	29.52155113220215
102.74178314208984	7.125
103.16883850097656	34.004310607910156
103.22743225097656	16.048913955688477
103.2692642211914	9.160714149475098
103.2918930053711	9.0625
103.38565826416016	10.074999809265137
103.60211181640625	12.571428298950195
103.68627166748047	13.449999809265137
103.7670669555664	7.0
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104.33755493164062	8.041666984558105
104.60274505615234	17.0
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104.95537567138672	7.4464287757873535
105.0494613647461	10.68055534362793
105.14493560791016	10.160714149475098
105.22874450683594	17.005434036254883
105.3470687866211	7.013888835906982
105.41217803955078	11.009614944458008
105.50269317626953	9.125
106.31388092041016	12.066176414489746
106.35160827636719	25.08333396911621
106.57571411132812	11.240385055541992
106.9211196899414	13.0
106.9692153930664	17.1358699798584
107.14778900146484	15.006579399108887
107.2015151977539	7.050000190734863
107.43445587158203	11.066176414489746
107.71754455566406	32.11184310913086
107.79324340820312	8.125
107.84121704101562	11.125
107.88912200927734	20.005434036254883
108.01492309570312	7.0
108.20066833496094	11.321428298950195
108.36275482177734	8.050000190734863
108.50682067871094	11.041666984558105
109.08330535888672	7.013888835906982
109.27696228027344	15.100000381469727
109.32733154296875	28.1488094329834
109.52995300292969	20.011363983154297
109.94293212890625	10.68055534362793
110.06190490722656	10.03125
110.22528076171875	7.050000190734863
110.26284790039062	7.041666507720947
110.30398559570312	8.050000190734863
110.47900390625	9.024999618530273
110.66741180419922	15.208333015441895
110.7101058959961	7.0
110.97706604003906	11.321428298950195
111.00260162353516	17.204545974731445
111.15337371826172	11.035714149475098
111.30538940429688	18.0
111.39225769042969	8.68055534362793
111.45133972167969	8.017857551574707
111.62759399414062	7.025000095367432
111.99794006347656	10.800000190734863
112.9105453491211	7.160714149475098
112.93604278564453	8.347222328186035
113.5377426147461	15.47115421295166
113.67805480957031	11.066176414489746
113.7336654663086	20.183822631835938
113.8061752319336	15.675000190734863
113.86168670654297	16.11111068725586
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114.5461654663086	15.166666984558105
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115.16129302978516	9.0
115.36762237548828	15.47115421295166
115.50494384765625	8.0
115.63501739501953	16.125
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115.90156555175781	16.14285659790039
116.00566864013672	17.125
116.5145492553711	8.017857551574707
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1544.966552734375	15.449999809265137
1545.5205078125	8.446428298950195
1545.9136962890625	7.347222328186035
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1553.11669921875	26.40833282470703
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1555.220703125	7.0625
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1555.45703125	17.65441131591797
1556.0167236328125	10.0
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1558.6846923828125	7.125
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1559.815673828125	7.25
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1581.7987060546875	10.199999809265137
1582.694091796875	8.017857551574707
1582.809326171875	18.440217971801758
1583.38916015625	8.333333015441895
1584.415283203125	16.03125
1584.6046142578125	7.4464287757873535
1584.920166015625	7.0
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1585.683837890625	9.333333015441895
1586.00390625	12.892857551574707
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1591.7677001953125	15.11111068725586
1591.8367919921875	8.041666984558105
1592.1358642578125	11.0
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1592.8031005859375	10.125
1593.2862548828125	11.03125
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1593.5325927734375	16.89285659790039
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1593.64794921875	54.845001220703125
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1600.69921875	15.666666984558105
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1604.7750244140625	9.68055534362793
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1623.3917236328125	7.013888835906982
1623.7169189453125	14.225000381469727
1623.8331298828125	16.066177368164062
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1625.373779296875	36.25
1626.1339111328125	12.0
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1637.623779296875	9.68055534362793
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1696.4510498046875	11.875
1697.5230712890625	9.75
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1698.2242431640625	8.102272987365723
1698.770751953125	7.1022725105285645
END IONS